Drug Discovery Report

Protein Information

Disease Name: SARS-CoV-2 (COVID-19)

Protein ID: P0DTD1

Protein Target: Replicase polyprotein 1ab (Mpro)

Protein Sequence:

MESLVPGFNEKTHVQLSLPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGTCGLVEVEKGVLPQLEQPYVFIKRSDARTAPHGHVMVELVAELEGIQYGRSGETLGVLVPHVGEIPVAYRKVLLRKNGNKGAGGHSYGADLKSFDLGDELGTDPYEDFQENWNTKHSSGVTRELMRELNGGAYTRYVDNNFCGPDGYPLECIKDLLARAGKASCTLSEQLDFIDTKRGVYCCREHEHEIAWYTERSEKSYELQTPFEIKLAKKFDTFNGECPNFVFPLNSIIKTIQPRVEKKKLDGFMGRIRSVYPVASPNECNQMCLSTLMKCDHCGETSWQTGDFVKATCEFCGTENLTKEGATTCGYLPQNAVVKIYCPACHNSEVGPEHSLAEYHNESGLKTILRKGGRTIAFGGCVFSYVGCHNKCAYWVPRASANIGCNHTGVVGEGSEGLNDNLLEILQKEKVNINIVGDFKLNEEIAIILASFSASTSAFVETVKGLDYKAFKQIVESCGNFKVTKGKAKKGAWNIGEQKSILSPLYAFASEAARVVRSIFSRTLETAQNSVRVLQKAAITILDGISQYSLRLIDAMMFTSDLATNNLVVMAYITGGVVQLTSQWLTNIFGTVYEKLKPVLDWLEEKFKEGVEFLRDGWEIVKFISTCACEIVGGQIVTCAKEIKESVQTFFKLVNKFLALCADSIIIGGAKLKALNLGETFVTHSKGLYRKCVKSREETGLLMPLKAPKEIIFLEGETLPTEVLTEEVVLKTGDLQPLEQPTSEAVEAPLVGTPVCINGLMLLEIKDTEKYCALAPNMMVTNNTFTLKGGAPTKVTFGDDTVIEVQGYKSVNITFELDERIDKVLNEKCSAYTVELGTEVNEFACVVADAVIKTLQPVSELLTPLGIDLDEWSMATYYLFDESGEFKLASHMYCSFYPPDEDEEEGDCEEEEFEPSTQYEYGTEDDYQGKPLEFGATSAALQPEEEQEEDWLDDDSQQTVGQQDGSEDNQTTTIQTIVEVQPQLEMELTPVVQTIEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEKQVEQKIAEIPKEEVKPFITESKPSVEQRKQDDKKIKACVEEVTTTLEETKFLTENLLLYIDINGNLHPDSATLVSDIDITFLKKDAPYIVGDVVQEGVLTAVVIPTKKAGGTTEMLAKALRKVPTDNYITTYPGQGLNGYTVEEAKTVLKKCKSAFYILPSIISNEKQEILGTVSWNLREMLAHAEETRKLMPVCVETKAIVSTIQRKYKGIKIQEGVVDYGARFYFYTSKTTVASLINTLNDLNETLVTMPLGYVTHGLNLEEAARYMRSLKVPATVSVSSPDAVTAYNGYLTSSSKTPEEHFIETISLAGSYKDWSYSGQSTQLGIEFLKRGDKSVYYTSNPTTFHLDGEVITFDNLKTLLSLREVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKPVTYKLDGVVCTEIDPKLDNYYKKDNSYFTEQPIDLVPNQPYPNASFDNFKFVCDNIKFADDLNQLTGYKKPASRELKVTFFPDLNGDVVAIDYKHYTPSFKKGAKLLHKPIVWHVNNATNKATYKPNTWCIRCLWSTKPVETSNSFDVLKSEDAQGMDNLACEDLKPVSEEVVENPTIQKDVLECNVKTTEVVGDIILKPANNSLKITEEVGHTDLMAAYVDNSSLTIKKPNELSRVLGLKTLATHGLAAVNSVPWDTIANYAKPFLNKVVSTTTNIVTRCLNRVCTNYMPYFFTLLLQLCTFTRSTNSRIKASMPTTIAKNTVKSVGKFCLEASFNYLKSPNFSKLINIIIWFLLLSVCLGSLIYSTAALGVLMSNLGMPSYCTGYREGYLNSTNVTIATYCTGSIPCSVCLSGLDSLDTYPSLETIQITISSFKWDLTAFGLVAEWFLAYILFTRFFYVLGLAAIMQLFFSYFAVHFISNSWLMWLIINLVQMAPISAMVRMYIFFASFYYVWKSYVHVVDGCNSSTCMMCYKRNRATRVECTTIVNGVRRSFYVYANGGKGFCKLHNWNCVNCDTFCAGSTFISDEVARDLSLQFKRPINPTDQSSYIVDSVTVKNGSIHLYFDKAGQKTYERHSLSHFVNLDNLRANNTKGSLPINVIVFDGKSKCEESSAKSASVYYSQLMCQPILLLDQALVSDVGDSAEVAVKMFDAYVNTFSSTFNVPMEKLKTLVATAEAELAKNVSLDNVLSTFISAARQGFVDSDVETKDVVECLKLSHQSDIEVTGDSCNNYMLTYNKVENMTPRDLGACIDCSARHINAQVAKSHNIALIWNVKDFMSLSEQLRKQIRSAAKKNNLPFKLTCATTRQVVNVVTTKIALKGGKIVNNWLKQLIKVTLVFLFVAAIFYLITPVHVMSKHTDFSSEIIGYKAIDGGVTRDIASTDTCFANKHADFDTWFSQRGGSYTNDKACPLIAAVITREVGFVVPGLPGTILRTTNGDFLHFLPRVFSAVGNICYTPSKLIEYTDFATSACVLAAECTIFKDASGKPVPYCYDTNVLEGSVAYESLRPDTRYVLMDGSIIQFPNTYLEGSVRVVTTFDSEYCRHGTCERSEAGVCVSTSGRWVLNNDYYRSLPGVFCGVDAVNLLTNMFTPLIQPIGALDISASIVAGGIVAIVVTCLAYYFMRFRRAFGEYSHVVAFNTLLFLMSFTVLCLTPVYSFLPGVYSVIYLYLTFYLTNDVSFLAHIQWMVMFTPLVPFWITIAYIICISTKHFYWFFSNYLKRRVVFNGVSFSTFEEAALCTFLLNKEMYLKLRSDVLLPLTQYNRYLALYNKYKYFSGAMDTTSYREAACCHLAKALNDFSNSGSDVLYQPPQTSITSAVLQSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSAVKRTIKGTHHWLLLTILTSLLVLVQSTQWSLFFFLYENAFLPFAMGIIAMSAFAMMFVKHKHAFLCLFLLPSLATVAYFNMVYMPASWVMRIMTWLDMVDTSLSGFKLKDCVMYASAVVLLILMTARTVYDDGARRVWTLMNVLTLVYKVYYGNALDQAISMWALIISVTSNYSGVVTTVMFLARGIVFMCVEYCPIFFITGNTLQCIMLVYCFLGYFCTCYFGLFCLLNRYFRLTLGVYDYLVSTQEFRYMNSQGLLPPKNSIDAFKLNIKLLGVGGKPCIKVATVQSKMSDVKCTSVVLLSVLQQLRVESSSKLWAQCVQLHNDILLAKDTTEAFEKMVSLLSVLLSMQGAVDINKLCEEMLDNRATLQAIASEFSSLPSYAAFATAQEAYEQAVANGDSEVVLKKLKKSLNVAKSEFDRDAAMQRKLEKMADQAMTQMYKQARSEDKRAKVTSAMQTMLFTMLRKLDNDALNNIINNARDGCVPLNIIPLTTAAKLMVVIPDYNTYKNTCDGTTFTYASALWEIQQVVDADSKIVQLSEISMDNSPNLAWPLIVTALRANSAVKLQNNELSPVALRQMSCAAGTTQTACTDDNALAYYNTTKGGRFVLALLSDLQDLKWARFPKSDGTGTIYTELEPPCRFVTDTPKGPKVKYLYFIKGLNNLNRGMVLGSLAATVRLQAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSCDQLREPMLQSADAQSFLNRVCGVSAARLTPCGTGTSTDVVYRAFDIYNDKVAGFAKFLKTNCCRFQEKDEDDNLIDSYFVVKRHTFSNYQHEETIYNLLKDCPAVAKHDFFKFRIDGDMVPHISRQRLTKYTMADLVYALRHFDEGNCDTLKEILVTYNCCDDDYFNKKDWYDFVENPDILRVYANLGERVRQALLKTVQFCDAMRNAGIVGVLTLDNQDLNGNWYDFGDFIQTTPGSGVPVVDSYYSLLMPILTLTRALTAESHVDTDLTKPYIKWDLLKYDFTEERLKLFDRYFKYWDQTYHPNCVNCLDDRCILHCANFNVLFSTVFPPTSFGPLVRKIFVDGVPFVVSTGYHFRELGVVHNQDVNLHSSRLSFKELLVYAADPAMHAASGNLLLDKRTTCFSVAALTNNVAFQTVKPGNFNKDFYDFAVSKGFFKEGSSVELKHFFFAQDGNAAISDYDYYRYNLPTMCDIRQLLFVVEVVDKYFDCYDGGCINANQVIVNNLDKSAGFPFNKWGKARLYYDSMSYEDQDALFAYTKRNVIPTITQMNLKYAISAKNRARTVAGVSICSTMTNRQFHQKLLKSIAATRGATVVIGTSKFYGGWHNMLKTVYSDVENPHLMGWDYPKCDRAMPNMLRIMASLVLARKHTTCCSLSHRFYRLANECAQVLSEMVMCGGSLYVKPGGTSSGDATTAYANSVFNICQAVTANVNALLSTDGNKIADKYVRNLQHRLYECLYRNRDVDTDFVNEFYAYLRKHFSMMILSDDAVVCFNSTYASQGLVASIKNFKSVLYYQNNVFMSEAKCWTETDLTKGPHEFCSQHTMLVKQGDDYVYLPYPDPSRILGAGCFVDDIVKTDGTLMIERFVSLAIDAYPLTKHPNQEYADVFHLYLQYIRKLHDELTGHMLDMYSVMLTNDNTSRYWEPEFYEAMYTPHTVLQAVGACVLCNSQTSLRCGACIRRPFLCCKCCYDHVISTSHKLVLSVNPYVCNAPGCDVTDVTQLYLGGMSYYCKSHKPPISFPLCANGQVFGLYKNTCVGSDNVTDFNAIATCDWTNAGDYILANTCTERLKLFAAETLKATEETFKLSYGIATVREVLSDRELHLSWEVGKPRPPLNRNYVFTGYRVTKNSKVQIGEYTFEKGDYGDAVVYRGTTTYKLNVGDYFVLTSHTVMPLSAPTLVPQEHYVRITGLYPTLNISDEFSSNVANYQKVGMQKYSTLQGPPGTGKSHFAIGLALYYPSARIVYTACSHAAVDALCEKALKYLPIDKCSRIIPARARVECFDKFKVNSTLEQYVFCTVNALPETTADIVVFDEISMATNYDLSVVNARLRAKHYVYIGDPAQLPAPRTLLTKGTLEPEYFNSVCRLMKTIGPDMFLGTCRRCPAEIVDTVSALVYDNKLKAHKDKSAQCFKMFYKGVITHDVSSAINRPQIGVVREFLTRNPAWRKAVFISPYNSQNAVASKILGLPTQTVDSSQGSEYDYVIFTQTTETAHSCNVNRFNVAITRAKVGILCIMSDRDLYDKLQFTSLEIPRRNVATLQAENVTGLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTRLQSLENVAFNVVNKGHFDGQQGEVPVSIINNTVYTKVDGVDVELFENKTTLPVNVAFELWAKRNIKPVPEVKILNNLGVDIAANTVIWDYKRDAPAHISTIGVCSMTDIAKKPTETICAPLTVFFDGRVDGQVDLFRNARNGVLITEGSVKGLQPSVGPKQASLNGVTLIGEAVKTQFNYYKKVDGVVQQLPETYFTQSRNLQEFKPRSQMEIDFLELAMDEFIERYKLEGYAFEHIVYGDFSHSQLGGLHLLIGLAKRFKESPFELEDFIPMDSTVKNYFITDAQTGSSKCVCSVIDLLLDDFVEIIKSQDLSVVSKVVKVTIDYTEISFMLWCKDGHVETFYPKLQSSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN

Starred Drug Candidate

[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@]3([H])CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C

AI Model: None

FDA Approved: True

Molecular Formula: C23H32F3N5O4

Molecular Weight: 499.5340000000002

DiffDock Confidence: -2.23

GNINA Minimized Affinity: -6.40293

GNINA Scored Affinity: -1.60402

Adjusted Dock Score: 0.7931786363636364

Good Docking Quality: False

Synthesis Accessibility Score: 4.576292619865924

Synthesis Accessibility Difficulty: Moderate

Similarity Score: 1.0

Overall Score: 0.7860929443060097

Epoxide Ring Present: False

PAINS: False

logP: 1.0971800000000012

Hydrogen Bond Acceptors: 5.0

Hydrogen Bond Donors: 3.0

Lipinski: 4.0

QED: 0.5037264667056952

TPSA: 131.4

AMES: 0.3477125346660614

BBB Martins: 0.8642866849899292

Bioavailability Ma: 0.5796951115131378

Carcinogens Lagunin: 0.11765605360269546

ClinTox: 0.30449803471565245

Top Similarities:

[
  {
    "cid": 155903259,
    "canonical_smiles": "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C#N)C",
    "iupac_name": "(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide",
    "tanimoto_similarity": 1.0
  },
  {
    "cid": 162396459,
    "canonical_smiles": "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C#N)C",
    "iupac_name": "(1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide",
    "tanimoto_similarity": 1.0
  },
  {
    "cid": 154825760,
    "canonical_smiles": "C1CC(N(C1)C2CNNC(=O)C2C(F)(F)F)COCC(=O)NC3CCC(CC3)OC4=CC=CC=N4",
    "iupac_name": "2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-(4-pyridin-2-yloxycyclohexyl)acetamide",
    "tanimoto_similarity": 0.1452991452991453
  }
]

All 340 Drug Candidates

Index	Molecular Formula	DiffDock Confidence	GNINA Minimized Affinity	Synthesis Accessibility	Synthesis Accessibility Difficulty	Similarity Score	Epoxide Ring	PAINS
0	C23H32F3N5O4	-2.23	-6.40293	4.576292619865924	Moderate	1.0	False	False
AI Model: None SMILES: [H][C@]12CN([C@H](C(=O)N[C@@H](C[C@]3([H])CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C FDA Approved: True Molecular Formula: C23H32F3N5O4 Molecular Weight: 499.5340000000002 DiffDock Confidence: -2.23 GNINA Minimized Affinity: -6.40293 GNINA Scored Affinity: -1.60402 Adjusted Dock Score: 0.7931786363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.576292619865924 Synthesis Accessibility Difficulty: Moderate Similarity Score: 1.0 Overall Score: 0.7860929443060097 Epoxide Ring Present: False PAINS: False logP: 1.0971800000000012 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5037264667056952 TPSA: 131.4 AMES: 0.3477125346660614 BBB Martins: 0.8642866849899292 Bioavailability Ma: 0.5796951115131378 Carcinogens Lagunin: 0.11765605360269546 ClinTox: 0.30449803471565245 Top Similarities: [ { "cid": 155903259, "canonical_smiles": "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C#N)C", "iupac_name": "(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide", "tanimoto_similarity": 1.0 }, { "cid": 162396459, "canonical_smiles": "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C#N)C", "iupac_name": "(1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide", "tanimoto_similarity": 1.0 }, { "cid": 154825760, "canonical_smiles": "C1CC(N(C1)C2CNNC(=O)C2C(F)(F)F)COCC(=O)NC3CCC(CC3)OC4=CC=CC=N4", "iupac_name": "2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-(4-pyridin-2-yloxycyclohexyl)acetamide", "tanimoto_similarity": 0.1452991452991453 } ]
1	C27H35N6O8P	-2.11	-6.03841	4.815315997901588	Moderate	1.0	False	False
AI Model: None SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1 FDA Approved: True Molecular Formula: C27H35N6O8P Molecular Weight: 602.5850000000002 DiffDock Confidence: -2.11 GNINA Minimized Affinity: -6.03841 GNINA Scored Affinity: 11.6657 Adjusted Dock Score: 0.7826095454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.815315997901588 Synthesis Accessibility Difficulty: Moderate Similarity Score: 1.0 Overall Score: 0.773911404592086 Epoxide Ring Present: False PAINS: False logP: 2.312179999999999 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 4.0 Lipinski: 2.0 QED: 0.16400243283769092 TPSA: 203.55 AMES: 0.21758624017238617 BBB Martins: 0.49525660276412964 Bioavailability Ma: 0.6716145873069763 Carcinogens Lagunin: 0.07535186000168323 ClinTox: 0.690158361196518 Top Similarities: [ { "cid": 121304016, "canonical_smiles": "CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4", "iupac_name": "2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate", "tanimoto_similarity": 1.0 }, { "cid": 56832851, "canonical_smiles": "CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4", "iupac_name": "2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate", "tanimoto_similarity": 1.0 }, { "cid": 121304026, "canonical_smiles": "CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4", "iupac_name": "2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate", "tanimoto_similarity": 1.0 } ]
2	C12H29N11O3	-0.99	-7.03432	5.047901580404094	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: C1NCCNNCN(N)N=C(C)N(O)NCCCNNC(=O)N1C[C@@H1]=O FDA Approved: False Molecular Formula: C12H29N11O3 Molecular Weight: 375.4380000000001 DiffDock Confidence: -0.99 GNINA Minimized Affinity: -7.03432 GNINA Scored Affinity: 2.57222 Adjusted Dock Score: 0.8838781818181819 Good Docking Quality: True Synthesis Accessibility Score: 5.047901580404094 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6845674497283939 Epoxide Ring Present: False PAINS: False logP: -3.5910999999999946 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.1768477096353587 TPSA: 174.64999999999998 AMES: 0.9946385145187377 BBB Martins: 0.3839981734752655 Bioavailability Ma: 0.9032864212989807 Carcinogens Lagunin: 0.8505863308906555 ClinTox: 0.5390864789485932 Top Similarities: []
3	C24H31N5O12	-1.86	-9.7873	7.929481850430375	Difficult	0.056910569105691054	True	False
AI Model: v2 @ 0.7 SMILES: C12CN[C@H1]C=NNC3CCC4[C@@H1]5[C@@H1]COO[C@H1][C@H1]OO[C@@H1][C@H1]5OON[C@@H1]OCC36C4(ON6)OO1.C(=C[C@H1]7C8C2O8)O7 FDA Approved: False Molecular Formula: C24H31N5O12 Molecular Weight: 581.5350000000003 DiffDock Confidence: -1.86 GNINA Minimized Affinity: -9.7873 GNINA Scored Affinity: 5.63394 Adjusted Dock Score: 0.9655136363636365 Good Docking Quality: False Synthesis Accessibility Score: 7.929481850430375 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.056910569105691054 Overall Score: 0.682131963437098 Epoxide Ring Present: True PAINS: False logP: -0.7412599999999925 Hydrogen Bond Acceptors: 17.0 Hydrogen Bond Donors: 4.0 Lipinski: 2.0 QED: 0.23679960225866412 TPSA: 174.54 AMES: 0.7004547238349914 BBB Martins: 0.28732981234788896 Bioavailability Ma: 0.8272260069847107 Carcinogens Lagunin: 0.04412931734696031 ClinTox: 0.3143238127231598 Top Similarities: [ { "cid": 145749982, "canonical_smiles": "CC1=CC=C(C=C1)C2=NN=C(N=N2)CNC(=O)C3C(C(C(C(O3)OC)O)O)OC4C(C(C(C(O4)C(=O)O)OC)O)O", "iupac_name": "6-[4,5-dihydroxy-6-methoxy-2-[[6-(4-methylphenyl)-1,2,4,5-tetrazin-3-yl]methylcarbamoyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid", "tanimoto_similarity": 0.056910569105691054 }, { "cid": 161731226, "canonical_smiles": "CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)C3C(C(C(C(O3)OC)O)O)OC4C(C(C(C(O4)C(=O)O)OC)O)O", "iupac_name": "(2R,3S,6R)-6-[(3S,4R,6R)-4,5-dihydroxy-6-methoxy-2-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid", "tanimoto_similarity": 0.056451612903225805 }, { "cid": 164784491, "canonical_smiles": "CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)C3C(C(C(C(O3)OC)O)O)OC4C(C(C(C(O4)C(=O)O)OC)O)O", "iupac_name": "(2R,3S,6R)-6-[(3S,5R,6R)-4,5-dihydroxy-6-methoxy-2-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid", "tanimoto_similarity": 0.056451612903225805 } ]
4	C12H21N8O3P	-0.89	-7.22897	6.081883804981433	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: C12CNN(N)NC[NH1][C@@H1]1O[C@H1]C[C@@H1]3CO[C@@H1]C=NC4=NOP3[NH1]C24 FDA Approved: False Molecular Formula: C12H21N8O3P Molecular Weight: 356.32700000000006 DiffDock Confidence: -0.89 GNINA Minimized Affinity: -7.22897 GNINA Scored Affinity: -4.27688 Adjusted Dock Score: 0.8977259090909091 Good Docking Quality: True Synthesis Accessibility Score: 6.081883804981433 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6705910896872813 Epoxide Ring Present: False PAINS: False logP: -1.4984199999999948 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.26003539693807887 TPSA: 129.79 AMES: 0.8776124000549317 BBB Martins: 0.1721320331096649 Bioavailability Ma: 0.8515826225280761 Carcinogens Lagunin: 0.22953300662338733 ClinTox: 0.16895631132647396 Top Similarities: []
5	C16H30N6O	-0.71	-6.06114	6.0096802395292865	Difficult	0.10989010989010989	False	False
AI Model: v1 @ 0.4 SMILES: NNNC=NC1CCC2[C@H1]1C2CN(ONCCCC(C)C=3C)C=3 FDA Approved: False Molecular Formula: C16H30N6O Molecular Weight: 322.45700000000005 DiffDock Confidence: -0.71 GNINA Minimized Affinity: -6.06114 GNINA Scored Affinity: -2.88186 Adjusted Dock Score: 0.8536427272727273 Good Docking Quality: True Synthesis Accessibility Score: 6.0096802395292865 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.10989010989010989 Overall Score: 0.660025061665694 Epoxide Ring Present: False PAINS: False logP: 1.0790999999999995 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2622069292203063 TPSA: 86.94 AMES: 0.9118879437446594 BBB Martins: 0.5167056202888489 Bioavailability Ma: 0.9496455907821655 Carcinogens Lagunin: 0.5040742576122283 ClinTox: 0.723836624622345 Top Similarities: [ { "cid": 16066629, "canonical_smiles": "CCC(C)C(C(=O)N1CCNCC1)N2C=C(N=N2)CCCCN", "iupac_name": "(2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-methyl-1-piperazin-1-ylpentan-1-one", "tanimoto_similarity": 0.10989010989010989 }, { "cid": 3210353, "canonical_smiles": "CC(C)CCN1C(=NN=N1)C(C(C)C)N2CCC(CC2)C(=O)N", "iupac_name": "1-[2-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperidine-4-carboxamide", "tanimoto_similarity": 0.09302325581395349 }, { "cid": 655071, "canonical_smiles": "CCC(C)(C)N1C(=NN=N1)C(C(C)C)N2CCC(CC2)C(=O)N", "iupac_name": "1-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperidine-4-carboxamide", "tanimoto_similarity": 0.09195402298850575 } ]
6	C4H12N4O	-0.9	-3.71337	3.3554337764563265	Easy	0.21875	False	False
AI Model: v4 @ 1.0 SMILES: CNCC(NNNC)=O FDA Approved: False Molecular Formula: C4H12N4O Molecular Weight: 132.167 DiffDock Confidence: -0.9 GNINA Minimized Affinity: -3.71337 GNINA Scored Affinity: 1.76368 Adjusted Dock Score: 0.737425909090909 Good Docking Quality: False Synthesis Accessibility Score: 3.3554337764563265 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.21875 Overall Score: 0.6597963680989503 Epoxide Ring Present: False PAINS: False logP: -2.038999999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.3327690763064185 TPSA: 65.19 AMES: 0.8634606242179871 BBB Martins: 0.6443515419960022 Bioavailability Ma: 0.9652364373207092 Carcinogens Lagunin: 0.9030564665794373 ClinTox: 0.011990564223378897 Top Similarities: [ { "cid": 129729639, "canonical_smiles": "CCCC(=O)NN(N)N", "iupac_name": "N',N'-diaminobutanehydrazide", "tanimoto_similarity": 0.21875 }, { "cid": 421701, "canonical_smiles": "CN=C(NCCO)NN", "iupac_name": "1-amino-3-(2-hydroxyethyl)-2-methylguanidine", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 657086, "canonical_smiles": "C(CN)CN=C(N)NO", "iupac_name": "2-(3-aminopropyl)-1-hydroxyguanidine", "tanimoto_similarity": 0.08333333333333333 } ]
7	C21H44N4O	-2.73	-7.02374	4.521370702221737	Moderate	0.13333333333333333	False	False
AI Model: v1 @ 1.0 SMILES: N1C(C)NCCCCC(CC)CCCN(CC[NH1]CCCCOC2)C21C FDA Approved: False Molecular Formula: C21H44N4O Molecular Weight: 368.61000000000024 DiffDock Confidence: -2.73 GNINA Minimized Affinity: -7.02374 GNINA Scored Affinity: 2.65872 Adjusted Dock Score: 0.7963972727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.521370702221737 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13333333333333333 Overall Score: 0.6594055450011332 Epoxide Ring Present: False PAINS: False logP: 2.9201000000000006 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.6643094911854731 TPSA: 48.56 AMES: 0.13424261510372162 BBB Martins: 0.776996397972107 Bioavailability Ma: 0.7375626564025879 Carcinogens Lagunin: 0.05914212949573994 ClinTox: 0.2281057246029377 Top Similarities: [ { "cid": 12415837, "canonical_smiles": "C1CCCCCC(=O)NCCCNCCCNCCCNCCCCC1", "iupac_name": "1,5,9,13-tetrazacyclopentacosan-14-one", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 17842301, "canonical_smiles": "CCCCCCCCCCCCCCCC(=O)NC(CCC)N=C(N)N", "iupac_name": "N-[1-(diaminomethylideneamino)butyl]hexadecanamide", "tanimoto_similarity": 0.06756756756756757 }, { "cid": 558587, "canonical_smiles": "C1CCCCCC(=O)N(CCCCC1)CCCNCCCNCCCN", "iupac_name": "1-[3-[3-(3-aminopropylamino)propylamino]propyl]-azacyclotridecan-2-one", "tanimoto_similarity": 0.06666666666666667 } ]
8	C12H23N5O3	-0.98	-5.80196	5.364884702494057	Moderate	0.11842105263157894	False	False
AI Model: v1 @ 1.0 SMILES: NN(N)C1OC[C@H1]1CCC(O[C@@H1]=C)C(NCNC2=O)C2 FDA Approved: False Molecular Formula: C12H23N5O3 Molecular Weight: 285.34800000000007 DiffDock Confidence: -0.98 GNINA Minimized Affinity: -5.80196 GNINA Scored Affinity: -3.59567 Adjusted Dock Score: 0.8283618181818182 Good Docking Quality: True Synthesis Accessibility Score: 5.364884702494057 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11842105263157894 Overall Score: 0.6592009018797174 Epoxide Ring Present: False PAINS: False logP: -1.2471999999999968 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2624243575407844 TPSA: 114.87 AMES: 0.9131253600120545 BBB Martins: 0.33169929385185243 Bioavailability Ma: 0.9308997392654419 Carcinogens Lagunin: 0.4610797643661499 ClinTox: 0.24909408539533615 Top Similarities: [ { "cid": 90666877, "canonical_smiles": "CCN(C(C)C)C(=O)N1CC(C(C1)N=C(N)N)C(=O)O", "iupac_name": "(3S,4S)-4-(diaminomethylideneamino)-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid", "tanimoto_similarity": 0.11842105263157894 }, { "cid": 134611872, "canonical_smiles": "CC(C)N1CCN(CC1)CCN2C(=O)NC(=O)C(N2)O", "iupac_name": "6-hydroxy-2-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazinane-3,5-dione", "tanimoto_similarity": 0.10666666666666667 }, { "cid": 53314876, "canonical_smiles": "CC1(N=N1)CCCNC(=O)NCCCCC(C(=O)O)N", "iupac_name": "(2S)-2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid", "tanimoto_similarity": 0.06493506493506493 } ]
9	C4H8NO2-	-0.72	-3.01496	4.215952901787328	Moderate	0.4166666666666667	False	False
AI Model: v3 @ 0.4 SMILES: NCC(=O)C(C)[O-1] FDA Approved: False Molecular Formula: C4H8NO2- Molecular Weight: 102.11299999999999 DiffDock Confidence: -0.72 GNINA Minimized Affinity: -3.01496 GNINA Scored Affinity: 0.81698 Adjusted Dock Score: 0.71468 Good Docking Quality: False Synthesis Accessibility Score: 4.215952901787328 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.4166666666666667 Overall Score: 0.6555763799602816 Epoxide Ring Present: False PAINS: False logP: -1.7369999999999999 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.44991238815016754 TPSA: 66.15 AMES: 0.7388645768165588 BBB Martins: 0.7532790780067444 Bioavailability Ma: 0.9290327310562134 Carcinogens Lagunin: 0.612377917766571 ClinTox: 0.04731908366084099 Top Similarities: [ { "cid": 5460213, "canonical_smiles": "CC(CN)C(=O)[O-]", "iupac_name": "(2S)-3-amino-2-methylpropanoate", "tanimoto_similarity": 0.4166666666666667 }, { "cid": 22234706, "canonical_smiles": "CC(CC(=O)[O-])N", "iupac_name": "3-aminobutanoate", "tanimoto_similarity": 0.36 }, { "cid": 5460232, "canonical_smiles": "C(CC(=O)[O-])CN", "iupac_name": "4-aminobutanoate", "tanimoto_similarity": 0.32 } ]
10	CH5N5O	0.13	-3.86243	4.5948964610180045	Moderate	0.10714285714285714	False	False
AI Model: v2 @ 1.0 SMILES: NN1NNNC1=O FDA Approved: False Molecular Formula: CH5N5O Molecular Weight: 103.085 DiffDock Confidence: 0.13 GNINA Minimized Affinity: -3.86243 GNINA Scored Affinity: 1.2696 Adjusted Dock Score: 0.7957013636363637 Good Docking Quality: False Synthesis Accessibility Score: 4.5948964610180045 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10714285714285714 Overall Score: 0.6533907269124426 Epoxide Ring Present: False PAINS: False logP: -2.1905 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.20717053099692487 TPSA: 82.41999999999999 AMES: 0.9983874678611755 BBB Martins: 0.763003695011139 Bioavailability Ma: 0.9911921381950378 Carcinogens Lagunin: 0.7725858807563781 ClinTox: 0.030628160730702802 Top Similarities: [ { "cid": 12211273, "canonical_smiles": "C1(=NNN=N1)N.O", "iupac_name": "2H-tetrazol-5-amine;hydrate", "tanimoto_similarity": 0.10714285714285714 }, { "cid": 20376340, "canonical_smiles": "C1=NN(N=N1)N.O", "iupac_name": "tetrazol-2-amine;hydrate", "tanimoto_similarity": 0.10714285714285714 }, { "cid": 129816835, "canonical_smiles": "C1(NON=N1)(N)N", "iupac_name": "5H-1,2,3,5-oxatriazole-4,4-diamine", "tanimoto_similarity": 0.06896551724137931 } ]
11	C4H10N2O	-0.9	-2.98087	3.0135272302487746	Easy	0.2692307692307692	False	False
AI Model: v3 @ 0.4 SMILES: CCCCNN=O FDA Approved: False Molecular Formula: C4H10N2O Molecular Weight: 102.13699999999999 DiffDock Confidence: -0.9 GNINA Minimized Affinity: -2.98087 GNINA Scored Affinity: -0.4735 Adjusted Dock Score: 0.7041304545454545 Good Docking Quality: False Synthesis Accessibility Score: 3.0135272302487746 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.2692307692307692 Overall Score: 0.6533243612780769 Epoxide Ring Present: False PAINS: False logP: 1.0574999999999999 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3273236010057054 TPSA: 41.46 AMES: 0.9965296626091004 BBB Martins: 0.9759492754936219 Bioavailability Ma: 0.9587670207023621 Carcinogens Lagunin: 0.981706702709198 ClinTox: 0.05017679445445537 Top Similarities: [ { "cid": 13545, "canonical_smiles": "CCCN(C)N=O", "iupac_name": "N-methyl-N-propylnitrous amide", "tanimoto_similarity": 0.2692307692307692 }, { "cid": 5921, "canonical_smiles": "CCN(CC)N=O", "iupac_name": "N,N-diethylnitrous amide", "tanimoto_similarity": 0.25 }, { "cid": 77079, "canonical_smiles": "CCCC(=O)NN", "iupac_name": "butanehydrazide", "tanimoto_similarity": 0.21428571428571427 } ]
12	C3H8N4O	-0.31	-2.758	3.965840198446787	Easy	0.32142857142857145	False	False
AI Model: v4 @ 1.0 SMILES: CNN=C(N)NC=O FDA Approved: False Molecular Formula: C3H8N4O Molecular Weight: 116.124 DiffDock Confidence: -0.31 GNINA Minimized Affinity: -2.758 GNINA Scored Affinity: -0.89162 Adjusted Dock Score: 0.7234999999999999 Good Docking Quality: False Synthesis Accessibility Score: 3.965840198446787 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.32142857142857145 Overall Score: 0.6525817257488016 Epoxide Ring Present: False PAINS: False logP: -1.8184999999999996 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.17191530145252756 TPSA: 79.50999999999999 AMES: 0.712190055847168 BBB Martins: 0.7184589266777038 Bioavailability Ma: 0.8838513493537903 Carcinogens Lagunin: 0.24880411028861998 ClinTox: 0.012142903450876475 Top Similarities: [ { "cid": 4319709, "canonical_smiles": "CC(=O)NN=C(N)N", "iupac_name": "N-(diaminomethylideneamino)acetamide", "tanimoto_similarity": 0.32142857142857145 }, { "cid": 39428, "canonical_smiles": "CN=C(N)NC(=O)N", "iupac_name": "(N'-methylcarbamimidoyl)urea", "tanimoto_similarity": 0.27586206896551724 }, { "cid": 176923, "canonical_smiles": "CCN=C(N)NN=O", "iupac_name": "2-ethyl-1-nitrosoguanidine", "tanimoto_similarity": 0.25 } ]
13	C13H26N7O2S	-0.68	-7.31727	7.493945235091166	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1N(N)NCC23CC[C@H1]2CC[C@@H1]C(N)C(C(ON[NH1]C4)S5O4)C531 FDA Approved: False Molecular Formula: C13H26N7O2S Molecular Weight: 344.46500000000003 DiffDock Confidence: -0.68 GNINA Minimized Affinity: -7.31727 GNINA Scored Affinity: -4.99345 Adjusted Dock Score: 0.9122395454545456 Good Docking Quality: True Synthesis Accessibility Score: 7.493945235091166 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6486458104323176 Epoxide Ring Present: False PAINS: False logP: -1.5114099999999964 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.20758583946997983 TPSA: 121.86000000000001 AMES: 0.9544915080070495 BBB Martins: 0.2161727488040924 Bioavailability Ma: 0.8879986524581909 Carcinogens Lagunin: 0.2586520820856094 ClinTox: 0.414762744307518 Top Similarities: []
14	C13H20N2O7	-0.65	-6.10693	6.877667072512883	Difficult	0.13414634146341464	False	False
AI Model: v2 @ 0.7 SMILES: CC1CNN=[C@@H1]CCC2CO[C@@H1](O)O[C@@H1][C@H1]OO[C@@H1]1OC2=O FDA Approved: False Molecular Formula: C13H20N2O7 Molecular Weight: 316.31000000000006 DiffDock Confidence: -0.65 GNINA Minimized Affinity: -6.10693 GNINA Scored Affinity: -2.89053 Adjusted Dock Score: 0.858724090909091 Good Docking Quality: True Synthesis Accessibility Score: 6.877667072512883 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.13414634146341464 Overall Score: 0.6476777864768017 Epoxide Ring Present: False PAINS: False logP: 0.0716799999999998 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.47741696847919524 TPSA: 107.84000000000003 AMES: 0.8160746574401856 BBB Martins: 0.7334664225578308 Bioavailability Ma: 0.9258604168891906 Carcinogens Lagunin: 0.1716370850801468 ClinTox: 0.2420300990343094 Top Similarities: [ { "cid": 130324, "canonical_smiles": "CC1=CN(C(=O)N(C1=O)CC(CO)O)C2CC(C(O2)CO)O", "iupac_name": "3-(2,3-dihydroxypropyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione", "tanimoto_similarity": 0.13414634146341464 }, { "cid": 25133942, "canonical_smiles": "C1CCC(CC1)NC(=O)OC2COC3C2OCC3O[N+](=O)[O-]", "iupac_name": "[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-cyclohexylcarbamate", "tanimoto_similarity": 0.10526315789473684 }, { "cid": 101835612, "canonical_smiles": "COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)N)C(=O)O", "iupac_name": "(2S)-5-amino-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-oxopentanoic acid", "tanimoto_similarity": 0.06896551724137931 } ]
15	C12H21N3O4S	-1.08	-6.19884	5.543488650516869	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N12N(C)NCCCC[C@H1]1C=C=C(O)CCC3=O.OS32O FDA Approved: False Molecular Formula: C12H21N3O4S Molecular Weight: 303.38399999999996 DiffDock Confidence: -1.08 GNINA Minimized Affinity: -6.19884 GNINA Scored Affinity: -4.66095 Adjusted Dock Score: 0.8414018181818181 Good Docking Quality: True Synthesis Accessibility Score: 5.543488650516869 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6459447673622514 Epoxide Ring Present: False PAINS: False logP: 1.7752999999999994 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.5064563104958794 TPSA: 96.27 AMES: 0.5500465273857117 BBB Martins: 0.2563699305057526 Bioavailability Ma: 0.8139608860015869 Carcinogens Lagunin: 0.38167831748723985 ClinTox: 0.47047492265701296 Top Similarities: []
16	C9H25N7O	-1.78	-4.96449	4.196547351071326	Moderate	0.17647058823529413	False	False
AI Model: v4 @ 0.1 SMILES: CNNCNNNCCCCNN(C)CC=O FDA Approved: False Molecular Formula: C9H25N7O Molecular Weight: 247.34699999999998 DiffDock Confidence: -1.78 GNINA Minimized Affinity: -4.96449 GNINA Scored Affinity: 11.43781 Adjusted Dock Score: 0.7502949999999999 Good Docking Quality: False Synthesis Accessibility Score: 4.196547351071326 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17647058823529413 Overall Score: 0.6431279526559314 Epoxide Ring Present: False PAINS: False logP: -2.3177999999999956 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.09353265514583187 TPSA: 92.48999999999998 AMES: 0.9816401362419128 BBB Martins: 0.3371237263083458 Bioavailability Ma: 0.9283059358596801 Carcinogens Lagunin: 0.9828078508377075 ClinTox: 0.11962517648935318 Top Similarities: [ { "cid": 144930316, "canonical_smiles": "CNCCNC(N)NCCNCCNC(=O)N", "iupac_name": "2-[2-[[amino-[2-(methylamino)ethylamino]methyl]amino]ethylamino]ethylurea", "tanimoto_similarity": 0.17647058823529413 } ]
17	C5H10N2	-0.61	-3.14904	3.728665215483355	Easy	0.19230769230769232	False	False
AI Model: v1 @ 0.7 SMILES: NC(N)(C)C=1C[C@H1]=1 FDA Approved: False Molecular Formula: C5H10N2 Molecular Weight: 98.14899999999999 DiffDock Confidence: -0.61 GNINA Minimized Affinity: -3.14904 GNINA Scored Affinity: -2.3283 Adjusted Dock Score: 0.7262745454545454 Good Docking Quality: False Synthesis Accessibility Score: 3.728665215483355 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.19230769230769232 Overall Score: 0.6402876036030893 Epoxide Ring Present: False PAINS: False logP: -0.0499000000000005 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3566421973975267 TPSA: 52.04 AMES: 0.09368364380206913 BBB Martins: 0.9529853105545044 Bioavailability Ma: 0.8703775048255921 Carcinogens Lagunin: 0.2964804354123771 ClinTox: 0.00306890698029747 Top Similarities: [ { "cid": 15576830, "canonical_smiles": "CCC(C)(C#N)N", "iupac_name": "2-amino-2-methylbutanenitrile", "tanimoto_similarity": 0.19230769230769232 }, { "cid": 85237, "canonical_smiles": "C1CCN=C(C1)N", "iupac_name": "2,3,4,5-tetrahydropyridin-6-amine", "tanimoto_similarity": 0.10714285714285714 }, { "cid": 13590, "canonical_smiles": "CCC1=NCCN1", "iupac_name": "2-ethyl-4,5-dihydro-1H-imidazole", "tanimoto_similarity": 0.0967741935483871 } ]
18	CH6N3O-	-0.3	-3.32455	4.817866144526125	Moderate	0.25	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)C[O-1] FDA Approved: False Molecular Formula: CH6N3O- Molecular Weight: 76.079 DiffDock Confidence: -0.3 GNINA Minimized Affinity: -3.32455 GNINA Scored Affinity: -1.14495 Adjusted Dock Score: 0.7497522727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.817866144526125 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.25 Overall Score: 0.639997507394369 Epoxide Ring Present: False PAINS: False logP: -2.6464 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.20305308429033714 TPSA: 78.34 AMES: 0.8743318140506744 BBB Martins: 0.6681242823600769 Bioavailability Ma: 0.9295480489730835 Carcinogens Lagunin: 0.8342255353927612 ClinTox: 0.04713283583241719 Top Similarities: [ { "cid": 152758716, "canonical_smiles": "C([NH-])N(N)O", "iupac_name": "[amino(hydroxy)amino]methylazanide", "tanimoto_similarity": 0.25 }, { "cid": 9920367, "canonical_smiles": "C(=N)(N)N.[OH-]", "iupac_name": "guanidine;hydroxide", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 44123484, "canonical_smiles": "C(=[NH+]O)(N)N", "iupac_name": "diaminomethylidene(hydroxy)azanium", "tanimoto_similarity": 0.0625 } ]
19	C15H34N12O5S	-1.2	-6.80267	6.495710207140448	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: C1NNCNNNNNN(C#COCC)CCNNCSCC(C(=O)NONC)C1(O)[C@@H1]=O FDA Approved: False Molecular Formula: C15H34N12O5S Molecular Weight: 494.58300000000014 DiffDock Confidence: -1.2 GNINA Minimized Affinity: -6.80267 GNINA Scored Affinity: -0.22922 Adjusted Dock Score: 0.8628486363636363 Good Docking Quality: True Synthesis Accessibility Score: 6.495710207140448 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6387247201443537 Epoxide Ring Present: False PAINS: False logP: -5.655100000000002 Hydrogen Bond Acceptors: 17.0 Hydrogen Bond Donors: 12.0 Lipinski: 2.0 QED: 0.09759716758783155 TPSA: 208.39999999999998 AMES: 0.9809746861457824 BBB Martins: 0.05954401863273233 Bioavailability Ma: 0.7569657087326049 Carcinogens Lagunin: 0.7159526765346527 ClinTox: 0.5109735041856766 Top Similarities: []
20	C13H26N4O3	-0.29	-5.43953	6.045912457542227	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1C(N)(C)CC[C@H1]1C=CCC2(N)CCOOOC[NH1]C2 FDA Approved: False Molecular Formula: C13H26N4O3 Molecular Weight: 286.376 DiffDock Confidence: -0.29 GNINA Minimized Affinity: -5.43953 GNINA Scored Affinity: 5.75385 Adjusted Dock Score: 0.8463877272727274 Good Docking Quality: True Synthesis Accessibility Score: 6.045912457542227 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.63802063478189 Epoxide Ring Present: False PAINS: False logP: -0.11229999999999912 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.42366431418621414 TPSA: 103.79 AMES: 0.49357875287532804 BBB Martins: 0.5146129488945007 Bioavailability Ma: 0.9363672733306885 Carcinogens Lagunin: 0.1768830969929695 ClinTox: 0.10781789440661668 Top Similarities: []
21	C6H14N6O	-0.17	-4.63478	6.068090064305207	Difficult	0.12962962962962962	False	False
AI Model: v2 @ 0.7 SMILES: NNN1NC2CC=NCCON[C@@H1]21 FDA Approved: False Molecular Formula: C6H14N6O Molecular Weight: 186.219 DiffDock Confidence: -0.17 GNINA Minimized Affinity: -4.63478 GNINA Scored Affinity: -1.884 Adjusted Dock Score: 0.8158081818181817 Good Docking Quality: False Synthesis Accessibility Score: 6.068090064305207 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.12962962962962962 Overall Score: 0.6370955389750358 Epoxide Ring Present: False PAINS: False logP: -2.124699999999998 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2764536210576423 TPSA: 86.94000000000001 AMES: 0.997237503528595 BBB Martins: 0.24376963395625353 Bioavailability Ma: 0.9898936033248902 Carcinogens Lagunin: 0.6275196082890033 ClinTox: 0.10322509400430135 Top Similarities: [ { "cid": 12821344, "canonical_smiles": "C1COCC(N1)N=C(N)N=C(N)N", "iupac_name": "1-(diaminomethylidene)-2-morpholin-3-ylguanidine", "tanimoto_similarity": 0.12962962962962962 }, { "cid": 12426909, "canonical_smiles": "C1COCCN1N=C(N)N=C(N)N", "iupac_name": "1-(diaminomethylidene)-2-morpholin-4-ylguanidine", "tanimoto_similarity": 0.09803921568627451 }, { "cid": 3616954, "canonical_smiles": "C1COCCN1N=C(N)N=C(N)N", "iupac_name": "1-(diaminomethylidene)-2-morpholin-4-ylguanidine", "tanimoto_similarity": 0.09803921568627451 } ]
22	C6H13N3O2	-0.72	-3.92468	4.211232643989536	Moderate	0.1	False	False
AI Model: v2 @ 0.7 SMILES: CNNNC(CC=O)CC=O FDA Approved: False Molecular Formula: C6H13N3O2 Molecular Weight: 159.189 DiffDock Confidence: -0.72 GNINA Minimized Affinity: -3.92468 GNINA Scored Affinity: -1.53608 Adjusted Dock Score: 0.7560309090909092 Good Docking Quality: False Synthesis Accessibility Score: 4.211232643989536 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1 Overall Score: 0.6350593654871013 Epoxide Ring Present: False PAINS: False logP: -1.2384000000000002 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3200679254783029 TPSA: 70.22999999999999 AMES: 0.882772707939148 BBB Martins: 0.29380266964435575 Bioavailability Ma: 0.9220167875289917 Carcinogens Lagunin: 0.9857231378555298 ClinTox: 0.06503700911998749 Top Similarities: [ { "cid": 54137481, "canonical_smiles": "C(CC(C(=O)O)N)CN=CN", "iupac_name": "(2S)-2-amino-5-(aminomethylideneamino)pentanoic acid", "tanimoto_similarity": 0.1 }, { "cid": 39589, "canonical_smiles": "CCN(CC)C(=O)N(C)N=O", "iupac_name": "1,1-diethyl-3-methyl-3-nitrosourea", "tanimoto_similarity": 0.08108108108108109 }, { "cid": 10197817, "canonical_smiles": "CCOC(=O)CN(C)C(=N)N", "iupac_name": "ethyl 2-[carbamimidoyl(methyl)amino]acetate", "tanimoto_similarity": 0.075 } ]
23	C3H15N9O	-0.36	-4.76108	5.195611059780136	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCNNNCNNNNN=O FDA Approved: False Molecular Formula: C3H15N9O Molecular Weight: 193.21500000000003 DiffDock Confidence: -0.36 GNINA Minimized Affinity: -4.76108 GNINA Scored Affinity: -0.96831 Adjusted Dock Score: 0.8120490909090908 Good Docking Quality: False Synthesis Accessibility Score: 5.195611059780136 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6345961077624616 Epoxide Ring Present: False PAINS: False logP: -3.4955999999999987 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.07715534473945991 TPSA: 125.66999999999999 AMES: 0.9998764753341675 BBB Martins: 0.23654390033334494 Bioavailability Ma: 0.9796952366828918 Carcinogens Lagunin: 0.9988950371742249 ClinTox: 0.019200067504425534 Top Similarities: []
24	C7H17N5	-0.96	-4.27755	4.314936487530816	Moderate	0.09090909090909091	False	False
AI Model: v4 @ 0.4 SMILES: C=1NNN(N)CCCCNC=1C FDA Approved: False Molecular Formula: C7H17N5 Molecular Weight: 171.24800000000002 DiffDock Confidence: -0.96 GNINA Minimized Affinity: -4.27755 GNINA Scored Affinity: -1.09936 Adjusted Dock Score: 0.7600704545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.314936487530816 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09090909090909091 Overall Score: 0.6340169038124466 Epoxide Ring Present: False PAINS: False logP: -0.5840000000000001 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.3671147476412319 TPSA: 65.35 AMES: 0.942720377445221 BBB Martins: 0.4790307700634003 Bioavailability Ma: 0.9535755515098572 Carcinogens Lagunin: 0.8445111513137817 ClinTox: 0.10347566828131675 Top Similarities: [ { "cid": 11052091, "canonical_smiles": "CC(C)NC(C)C.C1=NNN=N1", "iupac_name": "N-propan-2-ylpropan-2-amine;2H-tetrazole", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 129745476, "canonical_smiles": "CC[NH+](CC)CC.[C-]1=NNN=N1", "iupac_name": null, "tanimoto_similarity": 0.044444444444444446 }, { "cid": 11217508, "canonical_smiles": "CC(C)[NH2+]C(C)C.C1=NN=N[N-]1", "iupac_name": "di(propan-2-yl)azanium;1,2,3-triaza-4-azanidacyclopenta-2,5-diene", "tanimoto_similarity": 0.043478260869565216 } ]
25	C5H15N5O	-1.06	-3.67009	3.997764108009388	Easy	0.18421052631578946	False	False
AI Model: v4 @ 0.4 SMILES: CNNNCNCCNC=O FDA Approved: False Molecular Formula: C5H15N5O Molecular Weight: 161.20900000000003 DiffDock Confidence: -1.06 GNINA Minimized Affinity: -3.67009 GNINA Scored Affinity: -1.61972 Adjusted Dock Score: 0.7274586363636364 Good Docking Quality: False Synthesis Accessibility Score: 3.997764108009388 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.18421052631578946 Overall Score: 0.6338627124057457 Epoxide Ring Present: False PAINS: False logP: -2.4918999999999976 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.11777451742575684 TPSA: 77.22 AMES: 0.9828709483146667 BBB Martins: 0.5454543918371201 Bioavailability Ma: 0.9289942860603333 Carcinogens Lagunin: 0.9772964239120483 ClinTox: 0.04307857067324221 Top Similarities: [ { "cid": 87273703, "canonical_smiles": "C(CNCCNNC(=O)N)N", "iupac_name": "[2-(2-aminoethylamino)ethylamino]urea", "tanimoto_similarity": 0.18421052631578946 }, { "cid": 140570810, "canonical_smiles": "C(CNCC(N)NC(=O)N)N", "iupac_name": "[1-amino-2-(2-aminoethylamino)ethyl]urea", "tanimoto_similarity": 0.11904761904761904 }, { "cid": 55279619, "canonical_smiles": "CC(C)(CNNC(=NN)N)O", "iupac_name": "2-amino-1-[(2-hydroxy-2-methylpropyl)amino]guanidine", "tanimoto_similarity": 0.0975609756097561 } ]
26	CH4N4O2	-0.27	-3.74163	5.229640590572661	Moderate	0.17857142857142858	False	True
AI Model: v3 @ 0.4 SMILES: N1CN=NN=O.O1 FDA Approved: False Molecular Formula: CH4N4O2 Molecular Weight: 104.06899999999999 DiffDock Confidence: -0.27 GNINA Minimized Affinity: -3.74163 GNINA Scored Affinity: -1.78588 Adjusted Dock Score: 0.7702104545454547 Good Docking Quality: False Synthesis Accessibility Score: 5.229640590572661 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17857142857142858 Overall Score: 0.6334304966164229 Epoxide Ring Present: False PAINS: True logP: 0.056299999999999906 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.30116497812215776 TPSA: 86.41000000000001 AMES: 0.9999547958374023 BBB Martins: 0.9218421220779419 Bioavailability Ma: 0.9904024124145507 Carcinogens Lagunin: 0.9831619262695312 ClinTox: 0.07163912281394005 Top Similarities: [ { "cid": 55289157, "canonical_smiles": "C(=O)(N)NNN=O", "iupac_name": "(2-oxohydrazinyl)urea", "tanimoto_similarity": 0.17857142857142858 }, { "cid": 53806941, "canonical_smiles": "C(=O)(N)N(N)N=O", "iupac_name": "1-amino-1-nitrosourea", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 86287517, "canonical_smiles": "C(=N)(N)N[N+](=O)[O-]", "iupac_name": "1-nitroguanidine", "tanimoto_similarity": 0.13333333333333333 } ]
27	C3H10N4O2	-0.65	-3.94364	4.962304155067993	Moderate	0.17857142857142858	False	False
AI Model: v4 @ 1.0 SMILES: CNNC(NCO)N=O FDA Approved: False Molecular Formula: C3H10N4O2 Molecular Weight: 134.139 DiffDock Confidence: -0.65 GNINA Minimized Affinity: -3.94364 GNINA Scored Affinity: -0.416 Adjusted Dock Score: 0.7603927272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.962304155067993 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17857142857142858 Overall Score: 0.6329897835670317 Epoxide Ring Present: False PAINS: False logP: -1.700199999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2044445343290461 TPSA: 85.75 AMES: 0.9971885561943055 BBB Martins: 0.2380749724805355 Bioavailability Ma: 0.9487322568893433 Carcinogens Lagunin: 0.9824248433113099 ClinTox: 0.12645220793783665 Top Similarities: [ { "cid": 20545500, "canonical_smiles": "CNC(=O)N.C(=O)(N)N", "iupac_name": "methylurea;urea", "tanimoto_similarity": 0.17857142857142858 }, { "cid": 23330021, "canonical_smiles": "C(C(N)N(C(=O)O)N)N", "iupac_name": "amino(1,2-diaminoethyl)carbamic acid", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 146672991, "canonical_smiles": "C(C(C(=O)O)N)NNN", "iupac_name": "(2S)-2-amino-3-(2-aminohydrazinyl)propanoic acid", "tanimoto_similarity": 0.1388888888888889 } ]
28	C5H12N4O	-0.22	-3.27816	4.587635850191997	Moderate	0.15789473684210525	False	False
AI Model: v2 @ 0.1 SMILES: CNCNN[C@@H1]=NCC=O FDA Approved: False Molecular Formula: C5H12N4O Molecular Weight: 144.178 DiffDock Confidence: -0.22 GNINA Minimized Affinity: -3.27816 GNINA Scored Affinity: -1.5753 Adjusted Dock Score: 0.7516436363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.587635850191997 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15789473684210525 Overall Score: 0.6325273330473017 Epoxide Ring Present: False PAINS: False logP: -1.515299999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.10578270104012914 TPSA: 65.52 AMES: 0.9567411780357361 BBB Martins: 0.35547397583723067 Bioavailability Ma: 0.8909878373146057 Carcinogens Lagunin: 0.9015268445014953 ClinTox: 0.04273790195584297 Top Similarities: [ { "cid": 54592166, "canonical_smiles": "CCN=C(N)NC(=O)NC", "iupac_name": "1-(N'-ethylcarbamimidoyl)-3-methylurea", "tanimoto_similarity": 0.15789473684210525 }, { "cid": 123, "canonical_smiles": "C(CC(=O)N)CN=C(N)N", "iupac_name": "4-(diaminomethylideneamino)butanamide", "tanimoto_similarity": 0.07894736842105263 }, { "cid": 20499717, "canonical_smiles": "CC(C)N(C(=N)N)C(=O)N", "iupac_name": "1-carbamimidoyl-1-propan-2-ylurea", "tanimoto_similarity": 0.07692307692307693 } ]
29	C6H13N4O3-	-0.88	-4.07299	4.818374947625017	Moderate	0.16981132075471697	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NNN1C(CC)[O-1].O=C1O FDA Approved: False Molecular Formula: C6H13N4O3- Molecular Weight: 189.19499999999996 DiffDock Confidence: -0.88 GNINA Minimized Affinity: -4.07299 GNINA Scored Affinity: -2.91776 Adjusted Dock Score: 0.7547722727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.818374947625017 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16981132075471697 Overall Score: 0.6312208987720457 Epoxide Ring Present: False PAINS: False logP: -1.488099999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2768006553964901 TPSA: 114.01 AMES: 0.7738710522651673 BBB Martins: 0.5739317774772644 Bioavailability Ma: 0.9300033450126648 Carcinogens Lagunin: 0.8405055999755859 ClinTox: 0.1406955063343048 Top Similarities: [ { "cid": 71581107, "canonical_smiles": "C1C(NC(=[NH+]1)N)C(C(C(=O)[O-])[NH3+])O", "iupac_name": "(2S,3R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-2-azaniumyl-3-hydroxypropanoate", "tanimoto_similarity": 0.16981132075471697 }, { "cid": 88038157, "canonical_smiles": "CCC[N+](NC=O)(NC=O)NC=O", "iupac_name": "triformamido(propyl)azanium", "tanimoto_similarity": 0.13636363636363635 }, { "cid": 146265381, "canonical_smiles": "C1=C[N+](C=N1)(CO)CO.C(=O)(N)N", "iupac_name": "[1-(hydroxymethyl)imidazol-1-ium-1-yl]methanol;urea", "tanimoto_similarity": 0.12244897959183673 } ]
30	C2H8N4O2	-0.65	-3.9627	5.884244594051183	Moderate	0.2903225806451613	False	False
AI Model: v3 @ 1.0 SMILES: [NH3+1]NN(N=O)CC[O-1] FDA Approved: False Molecular Formula: C2H8N4O2 Molecular Weight: 120.112 DiffDock Confidence: -0.65 GNINA Minimized Affinity: -3.9627 GNINA Scored Affinity: 1.28254 Adjusted Dock Score: 0.7612590909090908 Good Docking Quality: False Synthesis Accessibility Score: 5.884244594051183 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.2903225806451613 Overall Score: 0.6298280274309903 Epoxide Ring Present: False PAINS: False logP: -3.008399999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.30489287885998 TPSA: 95.4 AMES: 0.9994709968566895 BBB Martins: 0.3605360329151154 Bioavailability Ma: 0.9055032968521118 Carcinogens Lagunin: 0.9826853632926941 ClinTox: 0.003766008397087717 Top Similarities: [ { "cid": 20727096, "canonical_smiles": "C(CNN(N=O)[O-])[NH3+]", "iupac_name": "2-(2-nitroso-2-oxidohydrazinyl)ethylazanium", "tanimoto_similarity": 0.2903225806451613 }, { "cid": 87229223, "canonical_smiles": "C(=N)(N)N.C(=O)(N)O", "iupac_name": "carbamic acid;guanidine", "tanimoto_similarity": 0.07142857142857142 }, { "cid": 13574821, "canonical_smiles": "C(=O)O.C(=NN)(N)N", "iupac_name": "2-aminoguanidine;formic acid", "tanimoto_similarity": 0.06451612903225806 } ]
31	C3H9N3O	-0.83	-2.6571	3.4468025338925	Easy	0.21739130434782608	False	False
AI Model: v4 @ 1.0 SMILES: CNCCNN=O FDA Approved: False Molecular Formula: C3H9N3O Molecular Weight: 103.12499999999999 DiffDock Confidence: -0.83 GNINA Minimized Affinity: -2.6571 GNINA Scored Affinity: 6.59513 Adjusted Dock Score: 0.6929136363636363 Good Docking Quality: False Synthesis Accessibility Score: 3.4468025338925 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.21739130434782608 Overall Score: 0.628629169646482 Epoxide Ring Present: False PAINS: False logP: -0.5232000000000001 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2857000292301626 TPSA: 53.49 AMES: 0.9985427379608154 BBB Martins: 0.7010197460651397 Bioavailability Ma: 0.9514160513877868 Carcinogens Lagunin: 0.9736349821090698 ClinTox: 0.05126897459849715 Top Similarities: [ { "cid": 27828, "canonical_smiles": "CN(C)N(C)N=O", "iupac_name": "N-(dimethylamino)-N-methylnitrous amide", "tanimoto_similarity": 0.21739130434782608 }, { "cid": 12676225, "canonical_smiles": "CCNC(=O)NN", "iupac_name": "1-amino-3-ethylurea", "tanimoto_similarity": 0.13793103448275862 }, { "cid": 312376, "canonical_smiles": "CN(C)C(=O)NN", "iupac_name": "3-amino-1,1-dimethylurea", "tanimoto_similarity": 0.10714285714285714 } ]
32	C9H15N3O2	-0.93	-4.43562	4.215938417670843	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N12N(N)CCCC[C@H1]1CC2C(=O)C=O FDA Approved: False Molecular Formula: C9H15N3O2 Molecular Weight: 197.238 DiffDock Confidence: -0.93 GNINA Minimized Affinity: -4.43562 GNINA Scored Affinity: -0.72965 Adjusted Dock Score: 0.7687554545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.215938417670843 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6282257472840823 Epoxide Ring Present: False PAINS: False logP: -0.5281000000000002 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.366083580396733 TPSA: 66.64 AMES: 0.9806152224540711 BBB Martins: 0.8309781312942505 Bioavailability Ma: 0.9633571863174438 Carcinogens Lagunin: 0.7004845201969147 ClinTox: 0.447185692191124 Top Similarities: []
33	C5H16N6	-1.08	-4.28588	4.687132842500703	Moderate	0.125	False	False
AI Model: v2 @ 0.1 SMILES: CNNNNCNCCC=[NH1] FDA Approved: False Molecular Formula: C5H16N6 Molecular Weight: 160.22500000000002 DiffDock Confidence: -1.08 GNINA Minimized Affinity: -4.28588 GNINA Scored Affinity: 0.73349 Adjusted Dock Score: 0.7544490909090908 Good Docking Quality: False Synthesis Accessibility Score: 4.687132842500703 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.6272056237020046 Epoxide Ring Present: False PAINS: False logP: -1.6936299999999982 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.11039166215988945 TPSA: 84.0 AMES: 0.9906386137008667 BBB Martins: 0.3624462425708771 Bioavailability Ma: 0.9304998636245727 Carcinogens Lagunin: 0.9812021017074585 ClinTox: 0.06411958810640499 Top Similarities: [ { "cid": 88716276, "canonical_smiles": "CC=C.C(=N)(N)N.C(=N)(N)N", "iupac_name": "guanidine;prop-1-ene", "tanimoto_similarity": 0.125 }, { "cid": 88995240, "canonical_smiles": "C(CNCCNN=C(N)N)N", "iupac_name": "2-[2-(2-aminoethylamino)ethylamino]guanidine", "tanimoto_similarity": 0.0975609756097561 }, { "cid": 19979143, "canonical_smiles": "CC(=N)N.CN(C)N=C(N)N", "iupac_name": "2-(dimethylamino)guanidine;ethanimidamide", "tanimoto_similarity": 0.07894736842105263 } ]
34	C10H21N8O4	-1.72	-7.65348	7.395041930686439	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: N1NNNC=NNCCC[NH1]N2C[C@@H1]OO[C@@H1][C@@H1]CO[C@@H1]1O2 FDA Approved: False Molecular Formula: C10H21N8O4 Molecular Weight: 317.3300000000001 DiffDock Confidence: -1.72 GNINA Minimized Affinity: -7.65348 GNINA Scored Affinity: 0.45884 Adjusted Dock Score: 0.8755218181818182 Good Docking Quality: False Synthesis Accessibility Score: 7.395041930686439 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6269771389140387 Epoxide Ring Present: False PAINS: False logP: -2.4455299999999944 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.26679808249714726 TPSA: 124.7 AMES: 0.9955361604690551 BBB Martins: 0.22297688499093055 Bioavailability Ma: 0.9817441225051879 Carcinogens Lagunin: 0.6730728805065155 ClinTox: 0.36473541259765624 Top Similarities: []
35	C7H14N4	-0.05	-3.87214	4.830494132823284	Moderate	0.0	False	False
AI Model: v2 @ 0.7 SMILES: NNC=CC[C@@H1]=NCCC=[NH1] FDA Approved: False Molecular Formula: C7H14N4 Molecular Weight: 154.21700000000004 DiffDock Confidence: -0.05 GNINA Minimized Affinity: -3.87214 GNINA Scored Affinity: -2.09578 Adjusted Dock Score: 0.7871427272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.830494132823284 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6265206808867553 Epoxide Ring Present: False PAINS: False logP: 0.4639699999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.22494417683088647 TPSA: 74.25999999999999 AMES: 0.9730020642280579 BBB Martins: 0.6078946769237519 Bioavailability Ma: 0.8946220993995666 Carcinogens Lagunin: 0.9324280619621277 ClinTox: 0.18649146053940058 Top Similarities: []
36	C21H44N12O8S	-1.18	-6.44186	6.615480409693178	Difficult	0.0	False	False
AI Model: v4 @ 0.4 SMILES: C1NNN(NNCC=2NNCC=2O)NNCCCCNCSC(=O)C3N(O)OCCC(=O)CC13ONC(C)OOCC FDA Approved: False Molecular Formula: C21H44N12O8S Molecular Weight: 624.7260000000003 DiffDock Confidence: -1.18 GNINA Minimized Affinity: -6.44186 GNINA Scored Affinity: -3.23634 Adjusted Dock Score: 0.8474481818181818 Good Docking Quality: True Synthesis Accessibility Score: 6.615480409693178 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.626052864633081 Epoxide Ring Present: False PAINS: False logP: -3.277499999999998 Hydrogen Bond Acceptors: 21.0 Hydrogen Bond Donors: 12.0 Lipinski: 1.0 QED: 0.06480835048696251 TPSA: 238.29999999999995 AMES: 0.8783282518386841 BBB Martins: 0.05271505620330572 Bioavailability Ma: 0.7880929708480835 Carcinogens Lagunin: 0.35458174273371695 ClinTox: 0.29620477855205535 Top Similarities: []
37	C5H11N3O	-0.93	-2.88248	3.8075395456870957	Easy	0.22857142857142856	False	False
AI Model: v2 @ 1.0 SMILES: CNN=CNCC(C)=O FDA Approved: False Molecular Formula: C5H11N3O Molecular Weight: 129.16299999999998 DiffDock Confidence: -0.93 GNINA Minimized Affinity: -2.88248 GNINA Scored Affinity: 0.702 Adjusted Dock Score: 0.6981581818181819 Good Docking Quality: False Synthesis Accessibility Score: 3.8075395456870957 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.22857142857142856 Overall Score: 0.625698764785597 Epoxide Ring Present: False PAINS: False logP: -0.6723000000000008 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.30045862155050856 TPSA: 53.49 AMES: 0.4355996519327164 BBB Martins: 0.7080266833305359 Bioavailability Ma: 0.8765130758285522 Carcinogens Lagunin: 0.5573969155550003 ClinTox: 0.01989288586191833 Top Similarities: [ { "cid": 5324285, "canonical_smiles": "CCC(=NNC(=O)N)C", "iupac_name": "[(Z)-butan-2-ylideneamino]urea", "tanimoto_similarity": 0.22857142857142856 }, { "cid": 27826, "canonical_smiles": "CN1CCN(CC1)N=O", "iupac_name": "1-methyl-4-nitrosopiperazine", "tanimoto_similarity": 0.08823529411764706 }, { "cid": 3019914, "canonical_smiles": "C1CNC(CN1)C(=O)N", "iupac_name": "piperazine-2-carboxamide", "tanimoto_similarity": 0.075 } ]
38	C11H21N3O2	-1.12	-4.54188	4.19870972314199	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)CCCC[C@@H1]1C(C)C(=O)CCC=O FDA Approved: False Molecular Formula: C11H21N3O2 Molecular Weight: 227.30799999999996 DiffDock Confidence: -1.12 GNINA Minimized Affinity: -4.54188 GNINA Scored Affinity: -0.28209 Adjusted Dock Score: 0.7640854545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.19870972314199 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6255731071625013 Epoxide Ring Present: False PAINS: False logP: 0.4034999999999993 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5251406583272201 TPSA: 75.43 AMES: 0.9700226545333862 BBB Martins: 0.4500412166118622 Bioavailability Ma: 0.9645225644111634 Carcinogens Lagunin: 0.8079520702362061 ClinTox: 0.5622135639190674 Top Similarities: []
39	C4H14N6O	-0.67	-3.7595	4.727911998828247	Moderate	0.13157894736842105	False	False
AI Model: v4 @ 0.1 SMILES: CNNCNNNNCC=O FDA Approved: False Molecular Formula: C4H14N6O Molecular Weight: 162.197 DiffDock Confidence: -0.67 GNINA Minimized Affinity: -3.7595 GNINA Scored Affinity: 1.60426 Adjusted Dock Score: 0.7510227272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.727911998828247 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13157894736842105 Overall Score: 0.6250591259696859 Epoxide Ring Present: False PAINS: False logP: -3.029799999999998 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.09789093810466473 TPSA: 89.25 AMES: 0.996925413608551 BBB Martins: 0.2474197382107377 Bioavailability Ma: 0.9559195280075073 Carcinogens Lagunin: 0.9926586747169495 ClinTox: 0.03693734901025891 Top Similarities: [ { "cid": 160506951, "canonical_smiles": "CC(C)C(NNNNN)N=O", "iupac_name": "1-[2-(2-aminohydrazinyl)hydrazinyl]-2-methyl-1-nitrosopropane", "tanimoto_similarity": 0.13157894736842105 }, { "cid": 141272233, "canonical_smiles": "CCCN(NC(=O)NN)NN", "iupac_name": "1-amino-3-[hydrazinyl(propyl)amino]urea", "tanimoto_similarity": 0.1 }, { "cid": 100942314, "canonical_smiles": "C(NC1NC(NC(N1)N)N)O", "iupac_name": "[(4,6-diamino-1,3,5-triazinan-2-yl)amino]methanol", "tanimoto_similarity": 0.05263157894736842 } ]
40	H4N6O	-0.57	-3.19013	5.33433208854837	Moderate	0.30434782608695654	False	True
AI Model: v3 @ 0.7 SMILES: NNN=NNN=O FDA Approved: False Molecular Formula: H4N6O Molecular Weight: 104.073 DiffDock Confidence: -0.57 GNINA Minimized Affinity: -3.19013 GNINA Scored Affinity: -1.48759 Adjusted Dock Score: 0.7301422727272726 Good Docking Quality: False Synthesis Accessibility Score: 5.33433208854837 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.30434782608695654 Overall Score: 0.6239261603291402 Epoxide Ring Present: False PAINS: True logP: -0.9970999999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1847241163250169 TPSA: 104.22999999999999 AMES: 0.9999847412109375 BBB Martins: 0.720515513420105 Bioavailability Ma: 0.9941647410392761 Carcinogens Lagunin: 0.9826396107673645 ClinTox: 0.10089005555491895 Top Similarities: [ { "cid": 152775652, "canonical_smiles": "NN=NNNN=O", "iupac_name": "N-(2-hydrazinylidenehydrazinyl)nitrous amide", "tanimoto_similarity": 0.30434782608695654 }, { "cid": 136012862, "canonical_smiles": "NN=NNNN=O", "iupac_name": "N-[(2E)-2-hydrazinylidenehydrazinyl]nitrous amide", "tanimoto_similarity": 0.30434782608695654 }, { "cid": 154211030, "canonical_smiles": "NN(NO)N=[N+]=[N-]", "iupac_name": "N-[amino(azido)amino]hydroxylamine", "tanimoto_similarity": 0.1 } ]
41	C5H13N3O	-0.27	-3.57402	4.293967616606453	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: CNN[C@H1](N)CCC=O FDA Approved: False Molecular Formula: C5H13N3O Molecular Weight: 131.179 DiffDock Confidence: -0.27 GNINA Minimized Affinity: -3.57402 GNINA Scored Affinity: -0.69636 Adjusted Dock Score: 0.7625918181818183 Good Docking Quality: False Synthesis Accessibility Score: 4.293967616606453 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6224854014491497 Epoxide Ring Present: False PAINS: False logP: -1.0256999999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.25352874993735586 TPSA: 67.15 AMES: 0.8767621755599976 BBB Martins: 0.34197109937667847 Bioavailability Ma: 0.9570142030715942 Carcinogens Lagunin: 0.9098881125450134 ClinTox: 0.13733252957463266 Top Similarities: []
42	C3H8N4O	-0.84	-3.76443	4.7691676709742605	Moderate	0.15625	False	False
AI Model: v2 @ 1.0 SMILES: ONN=CN(C)C=[NH1] FDA Approved: False Molecular Formula: C3H8N4O Molecular Weight: 116.124 DiffDock Confidence: -0.84 GNINA Minimized Affinity: -3.76443 GNINA Scored Affinity: 4.26128 Adjusted Dock Score: 0.7427468181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.7691676709742605 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15625 Overall Score: 0.622463650240976 Epoxide Ring Present: False PAINS: False logP: -0.55263 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2629297758219619 TPSA: 71.71000000000001 AMES: 0.7364529669284821 BBB Martins: 0.7319815158843994 Bioavailability Ma: 0.926962423324585 Carcinogens Lagunin: 0.4871231377124786 ClinTox: 0.12071428392082453 Top Similarities: [ { "cid": 4319709, "canonical_smiles": "CC(=O)NN=C(N)N", "iupac_name": "N-(diaminomethylideneamino)acetamide", "tanimoto_similarity": 0.15625 }, { "cid": 147301, "canonical_smiles": "CCN(C(=N)N)N=O", "iupac_name": "1-ethyl-1-nitrosoguanidine", "tanimoto_similarity": 0.14705882352941177 }, { "cid": 176923, "canonical_smiles": "CCN=C(N)NN=O", "iupac_name": "2-ethyl-1-nitrosoguanidine", "tanimoto_similarity": 0.14285714285714285 } ]
43	C9H18N6O2	-0.59	-4.18988	5.535068257238709	Moderate	0.12903225806451613	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCNC1C2[C@H1]1C2N(OCCC3=O)C3 FDA Approved: False Molecular Formula: C9H18N6O2 Molecular Weight: 242.28299999999996 DiffDock Confidence: -0.59 GNINA Minimized Affinity: -4.18988 GNINA Scored Affinity: 24.75461 Adjusted Dock Score: 0.7745854545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.535068257238709 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12903225806451613 Overall Score: 0.6220560895589183 Epoxide Ring Present: False PAINS: False logP: -2.7092999999999963 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.23402703544669784 TPSA: 108.88 AMES: 0.9898895144462585 BBB Martins: 0.5669122979044914 Bioavailability Ma: 0.9820137858390808 Carcinogens Lagunin: 0.6944381654262543 ClinTox: 0.2610016720369458 Top Similarities: [ { "cid": 44333306, "canonical_smiles": "CC(=O)O.CN1CCN(CC1)CC2=NNN=N2", "iupac_name": "acetic acid;1-methyl-4-(2H-tetrazol-5-ylmethyl)piperazine", "tanimoto_similarity": 0.12903225806451613 }, { "cid": 46226431, "canonical_smiles": "CCCCNC1=NC(=NC(=N1)N(C)O)N(C)O", "iupac_name": "N-[4-(butylamino)-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-N-methylhydroxylamine", "tanimoto_similarity": 0.1016949152542373 }, { "cid": 91585939, "canonical_smiles": "CCCC(CC(=O)O)NC1=NC(N=C(N1)N)N", "iupac_name": "3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)amino]hexanoic acid", "tanimoto_similarity": 0.1 } ]
44	C6H16N5	-0.59	-3.95417	5.1266889841396655	Moderate	0.11363636363636363	False	False
AI Model: v2 @ 0.1 SMILES: CNNNC1[C@@H1]NCCC[NH1]1 FDA Approved: False Molecular Formula: C6H16N5 Molecular Weight: 158.22899999999998 DiffDock Confidence: -0.59 GNINA Minimized Affinity: -3.95417 GNINA Scored Affinity: 10.43792 Adjusted Dock Score: 0.7638713636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.1266889841396655 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11363636363636363 Overall Score: 0.6218576412615429 Epoxide Ring Present: False PAINS: False logP: -1.714209999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.316515042853976 TPSA: 60.15 AMES: 0.9913221716880798 BBB Martins: 0.23859168384224178 Bioavailability Ma: 0.96097731590271 Carcinogens Lagunin: 0.8829882144927979 ClinTox: 0.051492095674620944 Top Similarities: [ { "cid": 17872119, "canonical_smiles": "CC1=[N+](CCN1)C.C(=N)(N)N", "iupac_name": "2,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium;guanidine", "tanimoto_similarity": 0.11363636363636363 }, { "cid": 140927133, "canonical_smiles": "CCNC(=[NH+]CC)N=C(N)N", "iupac_name": "[(diaminomethylideneamino)-(ethylamino)methylidene]-ethylazanium", "tanimoto_similarity": 0.0425531914893617 }, { "cid": 140927142, "canonical_smiles": "CC[N+](=C(N)N=C(N)N)CC", "iupac_name": "[amino-(diaminomethylideneamino)methylidene]-diethylazanium", "tanimoto_similarity": 0.023255813953488372 } ]
45	C22H37N5O4	-1.73	-5.82562	6.20621062940753	Difficult	0.14953271028037382	False	False
AI Model: v1 @ 1.0 SMILES: N1C(N)(O)CCCC(OCCCC=CC(ONCC=CC[NH1]C2)C3CN32)C(=O)[C@H1]1C=C FDA Approved: False Molecular Formula: C22H37N5O4 Molecular Weight: 435.56900000000024 DiffDock Confidence: -1.73 GNINA Minimized Affinity: -5.82562 GNINA Scored Affinity: -1.26681 Adjusted Dock Score: 0.7919372727272728 Good Docking Quality: False Synthesis Accessibility Score: 6.20621062940753 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.14953271028037382 Overall Score: 0.6214955642723938 Epoxide Ring Present: False PAINS: False logP: -0.09909999999999508 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1615394921834439 TPSA: 120.88000000000002 AMES: 0.8843703508377075 BBB Martins: 0.3141267359256744 Bioavailability Ma: 0.6974635720252991 Carcinogens Lagunin: 0.19874907284975052 ClinTox: 0.621525239944458 Top Similarities: [ { "cid": 49788232, "canonical_smiles": "CCC(C)C(C(=O)NCCCN)NC(=O)C(CC1CCCCC1)NC(=O)C2=CC=NO2", "iupac_name": "N-[(2S)-1-[[(2S,3S)-1-(3-aminopropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide", "tanimoto_similarity": 0.14953271028037382 }, { "cid": 146683696, "canonical_smiles": "CCC(C)C(C(=O)NC(CCCN=C(N)N)CO)NC(=O)CCCC1=CC=C(C=C1)O", "iupac_name": "(2S,3S)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide", "tanimoto_similarity": 0.11320754716981132 }, { "cid": 444430, "canonical_smiles": "C1=CC=C(C=C1)CCC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N", "iupac_name": "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid", "tanimoto_similarity": 0.10638297872340426 } ]
46	C2H7N4O2-	-0.61	-3.47861	5.419704478157355	Moderate	0.25	False	False
AI Model: v3 @ 0.4 SMILES: NNN(N=O)C(C)[O-1] FDA Approved: False Molecular Formula: C2H7N4O2- Molecular Weight: 119.10399999999998 DiffDock Confidence: -0.61 GNINA Minimized Affinity: -3.47861 GNINA Scored Affinity: 5.09329 Adjusted Dock Score: 0.741255 Good Docking Quality: False Synthesis Accessibility Score: 5.419704478157355 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.25 Overall Score: 0.6211000949298365 Epoxide Ring Present: False PAINS: False logP: -1.9456 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.19483314604956156 TPSA: 93.78 AMES: 0.9995129346847534 BBB Martins: 0.4410588383674622 Bioavailability Ma: 0.9875250101089478 Carcinogens Lagunin: 0.9958054065704346 ClinTox: 0.09141752701252699 Top Similarities: [ { "cid": 60086363, "canonical_smiles": "C(CNN(N=O)[O-])[NH2+]", "iupac_name": null, "tanimoto_similarity": 0.25 }, { "cid": 163910845, "canonical_smiles": "CN[N+](C)(N=O)N=O", "iupac_name": "methyl-(methylamino)-dinitrosoazanium", "tanimoto_similarity": 0.1724137931034483 }, { "cid": 163957918, "canonical_smiles": "CC[N+](N)(N=O)N=O", "iupac_name": "amino-ethyl-dinitrosoazanium", "tanimoto_similarity": 0.16666666666666666 } ]
47	C5H12N4O2	-0.69	-3.7115	4.972272637985819	Moderate	0.15384615384615385	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNCC=O)C=O FDA Approved: False Molecular Formula: C5H12N4O2 Molecular Weight: 160.177 DiffDock Confidence: -0.69 GNINA Minimized Affinity: -3.7115 GNINA Scored Affinity: -0.25718 Adjusted Dock Score: 0.7478409090909092 Good Docking Quality: False Synthesis Accessibility Score: 4.972272637985819 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15384615384615385 Overall Score: 0.6209007886974404 Epoxide Ring Present: False PAINS: False logP: -2.471499999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.14291754351309258 TPSA: 82.25999999999999 AMES: 0.9881235718727112 BBB Martins: 0.32671517953276635 Bioavailability Ma: 0.9409974932670593 Carcinogens Lagunin: 0.9508457064628602 ClinTox: 0.04497569124214351 Top Similarities: [ { "cid": 46234198, "canonical_smiles": "CCN(C(=O)CC(=O)NN)N", "iupac_name": "3-N-ethylpropanedihydrazide", "tanimoto_similarity": 0.15384615384615385 }, { "cid": 73350100, "canonical_smiles": "CC(C(=O)NN)NC(=O)CN", "iupac_name": "2-amino-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]acetamide", "tanimoto_similarity": 0.15 }, { "cid": 56531, "canonical_smiles": "CC(C)NNC(=O)C(=O)NN", "iupac_name": "2-N'-propan-2-ylethanedihydrazide", "tanimoto_similarity": 0.13157894736842105 } ]
48	C7H18N5+	-0.54	-3.97296	5.345131057666563	Moderate	0.12	False	True
AI Model: v1 @ 1.0 SMILES: NN=NCCNCCC1CC[NH2+1]1 FDA Approved: False Molecular Formula: C7H18N5+ Molecular Weight: 172.25599999999997 DiffDock Confidence: -0.54 GNINA Minimized Affinity: -3.97296 GNINA Scored Affinity: -1.70009 Adjusted Dock Score: 0.7672254545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.345131057666563 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12 Overall Score: 0.6201380775063996 Epoxide Ring Present: False PAINS: True logP: -1.3722999999999979 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.19988188292674772 TPSA: 79.38 AMES: 0.9305978059768677 BBB Martins: 0.2715959347784519 Bioavailability Ma: 0.5891444504261016 Carcinogens Lagunin: 0.41215102672576903 ClinTox: 0.0025454282177292953 Top Similarities: [ { "cid": 163570064, "canonical_smiles": "C1CN2CC1C(C2)[NH+](N)NCN", "iupac_name": "amino-(aminomethylamino)-(1-azabicyclo[2.2.1]heptan-3-yl)azanium", "tanimoto_similarity": 0.12 }, { "cid": 53829245, "canonical_smiles": "C[N+]1(CCN(CC1)C=NNN)C", "iupac_name": "4-[(aminohydrazinylidene)methyl]-1,1-dimethylpiperazin-1-ium", "tanimoto_similarity": 0.10638297872340426 }, { "cid": 70128413, "canonical_smiles": "CC1=N[N+](CC1(N)N)(C)CCN", "iupac_name": "2-(2-aminoethyl)-2,5-dimethyl-3H-pyrazol-2-ium-4,4-diamine", "tanimoto_similarity": 0.058823529411764705 } ]
49	C11H21N5O	-0.6	-4.44814	5.095627653800326	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1N=NC=NCCCC[C@H1]1CC(N)CCC=O FDA Approved: False Molecular Formula: C11H21N5O Molecular Weight: 239.32299999999998 DiffDock Confidence: -0.6 GNINA Minimized Affinity: -4.44814 GNINA Scored Affinity: -2.22472 Adjusted Dock Score: 0.7858245454545456 Good Docking Quality: False Synthesis Accessibility Score: 5.095627653800326 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6197720066832252 Epoxide Ring Present: False PAINS: False logP: 1.2204999999999997 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.7063823003630714 TPSA: 92.19999999999999 AMES: 0.9686547875404358 BBB Martins: 0.4091922968626022 Bioavailability Ma: 0.9621755361557007 Carcinogens Lagunin: 0.5531032264232636 ClinTox: 0.3156940475106239 Top Similarities: []
50	C9H21N5O2	-1.25	-3.66727	4.428495602211747	Moderate	0.18867924528301888	False	False
AI Model: v4 @ 1.0 SMILES: CNCN(CCCC)CNC(CN=O)N=O FDA Approved: False Molecular Formula: C9H21N5O2 Molecular Weight: 231.3 DiffDock Confidence: -1.25 GNINA Minimized Affinity: -3.66727 GNINA Scored Affinity: 0.00124 Adjusted Dock Score: 0.7178304545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.428495602211747 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18867924528301888 Overall Score: 0.6187028910867373 Epoxide Ring Present: False PAINS: False logP: 0.6714000000000004 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.403006731798642 TPSA: 86.16 AMES: 0.995253610610962 BBB Martins: 0.7175694227218627 Bioavailability Ma: 0.9190291404724121 Carcinogens Lagunin: 0.987507700920105 ClinTox: 0.3961148738861084 Top Similarities: [ { "cid": 53683632, "canonical_smiles": "CC(CCCNC)(C(=O)C(=O)NNNC)N", "iupac_name": "3-amino-3-methyl-N',6-bis(methylamino)-2-oxohexanehydrazide", "tanimoto_similarity": 0.18867924528301888 }, { "cid": 19821563, "canonical_smiles": "CC(=O)N(CCCNCCN(C(=O)C)N)N", "iupac_name": "N-[3-[2-[acetyl(amino)amino]ethylamino]propyl]acetohydrazide", "tanimoto_similarity": 0.16666666666666666 }, { "cid": 11736401, "canonical_smiles": "CN(C)CCNC(=NCCC(C(=O)O)N)N", "iupac_name": "(2S)-2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid", "tanimoto_similarity": 0.15789473684210525 } ]
51	C16H23N7O6S	-1.7	-6.52878	6.333030552026653	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: C1=CN=C2N=NNCCC[NH1][C@@H1]OOO[C@H1]3[C@@H1]CC[C@@H1]4C3SONC4C2O[C@@H1]1N=O FDA Approved: False Molecular Formula: C16H23N7O6S Molecular Weight: 441.47000000000014 DiffDock Confidence: -1.7 GNINA Minimized Affinity: -6.52878 GNINA Scored Affinity: -4.73097 Adjusted Dock Score: 0.8253990909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.333030552026653 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6179976190458725 Epoxide Ring Present: False PAINS: False logP: 1.2421799999999996 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.3081489873928244 TPSA: 148.75 AMES: 0.976613438129425 BBB Martins: 0.5165700733661651 Bioavailability Ma: 0.8891722917556762 Carcinogens Lagunin: 0.21642577946186065 ClinTox: 0.5236781954765319 Top Similarities: []
52	CH4N4O	-0.52	-3.03542	5.127163240593854	Moderate	0.25	False	True
AI Model: v3 @ 0.4 SMILES: NCN=NN=O FDA Approved: False Molecular Formula: CH4N4O Molecular Weight: 88.07 DiffDock Confidence: -0.52 GNINA Minimized Affinity: -3.03542 GNINA Scored Affinity: 2.28455 Adjusted Dock Score: 0.7256100000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.127163240593854 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.25 Overall Score: 0.6174317613201367 Epoxide Ring Present: False PAINS: True logP: 0.03620000000000001 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.29341165069829406 TPSA: 80.16999999999999 AMES: 0.9999676465988159 BBB Martins: 0.9737130880355835 Bioavailability Ma: 0.9933919072151184 Carcinogens Lagunin: 0.9816640019416809 ClinTox: 0.022044093662407248 Top Similarities: [ { "cid": 12660, "canonical_smiles": "C(=NN=O)(N)N", "iupac_name": "2-nitrosoguanidine", "tanimoto_similarity": 0.25 }, { "cid": 21187578, "canonical_smiles": "C(=O)(NN)N=N", "iupac_name": "1-amino-3-iminourea", "tanimoto_similarity": 0.12 }, { "cid": 18313838, "canonical_smiles": "C1(=O)NNNN1", "iupac_name": "tetrazolidin-5-one", "tanimoto_similarity": 0.045454545454545456 } ]
53	C7H13N3O	0.14	-3.36852	4.854870497987063	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)CCCC2[C@@H1]1C2C=O FDA Approved: False Molecular Formula: C7H13N3O Molecular Weight: 155.201 DiffDock Confidence: 0.14 GNINA Minimized Affinity: -3.36852 GNINA Scored Affinity: -1.32209 Adjusted Dock Score: 0.7737509090909092 Good Docking Quality: False Synthesis Accessibility Score: 4.854870497987063 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6172743020649339 Epoxide Ring Present: False PAINS: False logP: -0.726 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3871451530144409 TPSA: 58.36 AMES: 0.9488195657730103 BBB Martins: 0.6826288223266601 Bioavailability Ma: 0.9543057918548584 Carcinogens Lagunin: 0.4588487446308136 ClinTox: 0.20435846224427223 Top Similarities: []
54	C6H14N4	-1.08	-3.9444	4.866539699495663	Moderate	0.14285714285714285	False	False
AI Model: v2 @ 0.4 SMILES: C1N2N[C@H1](N)CC[NH1]C[C@@H1]21 FDA Approved: False Molecular Formula: C6H14N4 Molecular Weight: 142.20600000000002 DiffDock Confidence: -1.08 GNINA Minimized Affinity: -3.9444 GNINA Scored Affinity: 2.91151 Adjusted Dock Score: 0.7389272727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.866539699495663 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14285714285714285 Overall Score: 0.6158081942680618 Epoxide Ring Present: False PAINS: False logP: -1.5466999999999984 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3585390373969236 TPSA: 53.09 AMES: 0.9719917178153992 BBB Martins: 0.22463801130652428 Bioavailability Ma: 0.9049312114715576 Carcinogens Lagunin: 0.2808710547164083 ClinTox: 0.037589137224131264 Top Similarities: [ { "cid": 79418, "canonical_smiles": "C1CNC2C(N1)NCCN2", "iupac_name": "1,2,3,4,4a,5,6,7,8,8a-decahydropyrazino[2,3-b]pyrazine", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 2760028, "canonical_smiles": "CN1CCN(CC1)C(=N)N", "iupac_name": "4-methylpiperazine-1-carboximidamide", "tanimoto_similarity": 0.07894736842105263 }, { "cid": 3725062, "canonical_smiles": "CN(C)C=NN=CN(C)C", "iupac_name": "N'-(dimethylaminomethylideneamino)-N,N-dimethylmethanimidamide", "tanimoto_similarity": 0.0 } ]
55	C11H22N7O4	-1.88	-4.77359	4.596410094587287	Moderate	0.1125	False	False
AI Model: v2 @ 0.7 SMILES: N1NNN(N)CCC=[NH1].N.[C@H1](C)C(=CC1=O)COC(=O)C=O FDA Approved: False Molecular Formula: C11H22N7O4 Molecular Weight: 316.3420000000001 DiffDock Confidence: -1.88 GNINA Minimized Affinity: -4.77359 GNINA Scored Affinity: 5.11959 Adjusted Dock Score: 0.7366177272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.596410094587287 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1125 Overall Score: 0.6157562984031109 Epoxide Ring Present: False PAINS: False logP: -1.7031399999999957 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.04910136846459113 TPSA: 184.63999999999996 AMES: 0.9931616902351379 BBB Martins: 0.550316321849823 Bioavailability Ma: 0.8703710079193115 Carcinogens Lagunin: 0.9467175245285034 ClinTox: 0.7441229224205017 Top Similarities: [ { "cid": 136703425, "canonical_smiles": "C1C(CNC1C(=O)N)C(=O)C(CCCN=C(N)N[N+](=O)[O-])[NH3+]", "iupac_name": "[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]-1-oxopentan-2-yl]azanium", "tanimoto_similarity": 0.1125 } ]
56	C7H20N6O	-1.38	-3.16493	3.687303662615216	Easy	0.18604651162790697	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NCNCNNC(C)C)=O FDA Approved: False Molecular Formula: C7H20N6O Molecular Weight: 204.27800000000002 DiffDock Confidence: -1.38 GNINA Minimized Affinity: -3.16493 GNINA Scored Affinity: 0.99616 Adjusted Dock Score: 0.6884968181818181 Good Docking Quality: False Synthesis Accessibility Score: 3.687303662615216 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.18604651162790697 Overall Score: 0.6157120493931408 Epoxide Ring Present: False PAINS: False logP: -1.5727999999999982 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.17123533204578026 TPSA: 89.25 AMES: 0.9452721476554871 BBB Martins: 0.7672547340393067 Bioavailability Ma: 0.9760695338249207 Carcinogens Lagunin: 0.947808563709259 ClinTox: 0.055760462582111356 Top Similarities: [ { "cid": 58766596, "canonical_smiles": "CNC(CC(C(N)N)C(N)N)C(=O)N", "iupac_name": "5,5-diamino-4-(diaminomethyl)-2-(methylamino)pentanamide", "tanimoto_similarity": 0.18604651162790697 }, { "cid": 161163964, "canonical_smiles": "CC(=O)NCCN.C(CN=C(N)N)N", "iupac_name": "N-(2-aminoethyl)acetamide;2-(2-aminoethyl)guanidine", "tanimoto_similarity": 0.14893617021276595 }, { "cid": 129658808, "canonical_smiles": "CN(C)N1CN(CN(C1)N(C)C)NO", "iupac_name": "N-[3,5-bis(dimethylamino)-1,3,5-triazinan-1-yl]hydroxylamine", "tanimoto_similarity": 0.06818181818181818 } ]
57	C5H15N7	-0.6	-3.93909	5.1428061707887345	Moderate	0.08	False	False
AI Model: v2 @ 0.4 SMILES: CN1NN(N)NCC[NH1]CN=[C@@H1]1 FDA Approved: False Molecular Formula: C5H15N7 Molecular Weight: 173.22400000000002 DiffDock Confidence: -0.6 GNINA Minimized Affinity: -3.93909 GNINA Scored Affinity: -3.41881 Adjusted Dock Score: 0.762685909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.1428061707887345 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08 Overall Score: 0.6156834815582302 Epoxide Ring Present: False PAINS: False logP: -2.3928999999999974 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.3059686890814972 TPSA: 80.95 AMES: 0.9734092950820923 BBB Martins: 0.28892936557531357 Bioavailability Ma: 0.9577838540077209 Carcinogens Lagunin: 0.7694037675857544 ClinTox: 0.08194387227413244 Top Similarities: [ { "cid": 144561774, "canonical_smiles": "CN(C)CCN(C1=NNNN1)N", "iupac_name": "2-[amino(2,3-dihydro-1H-tetrazol-5-yl)amino]-N,N-dimethylethanamine", "tanimoto_similarity": 0.08 }, { "cid": 88062482, "canonical_smiles": "CCC(N)N=C(N)NN=C(N)N", "iupac_name": "2-(1-aminopropyl)-1-(diaminomethylideneamino)guanidine", "tanimoto_similarity": 0.04 }, { "cid": 168729643, "canonical_smiles": "C(C(CN=C(N)N)N)N=C(N)N", "iupac_name": "2-[2-amino-3-(diaminomethylideneamino)propyl]guanidine", "tanimoto_similarity": 0.023809523809523808 } ]
58	C14H22N2O2	-1.82	-5.08646	4.382695534336786	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1N(C)CCCC[C@@H1]1C2=CC2CC(=O)CCC=O FDA Approved: False Molecular Formula: C14H22N2O2 Molecular Weight: 250.34199999999996 DiffDock Confidence: -1.82 GNINA Minimized Affinity: -5.08646 GNINA Scored Affinity: -1.80009 Adjusted Dock Score: 0.7538390909090908 Good Docking Quality: False Synthesis Accessibility Score: 4.382695534336786 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6148243972167582 Epoxide Ring Present: False PAINS: False logP: 1.4697999999999996 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5726925224856512 TPSA: 49.410000000000004 AMES: 0.9216052770614624 BBB Martins: 0.7853860557079315 Bioavailability Ma: 0.9102855801582337 Carcinogens Lagunin: 0.5709303379058838 ClinTox: 0.4670500040054321 Top Similarities: []
59	C13H28N5O+	-1.8	-4.82626	4.96278191284736	Moderate	0.1323529411764706	False	False
AI Model: v1 @ 1.0 SMILES: NC(N)NCNCCC[NH2+1][C@@H1](CCC=1CC=1)CC=O FDA Approved: False Molecular Formula: C13H28N5O+ Molecular Weight: 270.40099999999995 DiffDock Confidence: -1.8 GNINA Minimized Affinity: -4.82626 GNINA Scored Affinity: 9.79772 Adjusted Dock Score: 0.7430118181818183 Good Docking Quality: False Synthesis Accessibility Score: 4.96278191284736 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1323529411764706 Overall Score: 0.6147488027091557 Epoxide Ring Present: False PAINS: False logP: -1.6544999999999968 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.11913366748087799 TPSA: 109.78 AMES: 0.6829516112804412 BBB Martins: 0.14603480845689773 Bioavailability Ma: 0.6027688384056091 Carcinogens Lagunin: 0.4835884690284729 ClinTox: 0.002880719733184378 Top Similarities: [ { "cid": 135597368, "canonical_smiles": "C[N+]12CC[N+](CC1)(CC2)CC(=O)NCCC[NH+]=CN", "iupac_name": "aminomethylidene-[3-[[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]propyl]azanium", "tanimoto_similarity": 0.1323529411764706 }, { "cid": 70985705, "canonical_smiles": "CCN1C(=C(C(=O)N1CC)N)NCCC[N+](C)(C)C", "iupac_name": "3-[(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)amino]propyl-trimethylazanium", "tanimoto_similarity": 0.1044776119402985 }, { "cid": 87453446, "canonical_smiles": "CCCC[N+]1(CCCC1)COCC.C(#N)N.C(#N)N", "iupac_name": "1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium;cyanamide", "tanimoto_similarity": 0.07575757575757576 } ]
60	C16H25N4O2	-1.43	-5.44415	6.349955905236479	Difficult	0.13414634146341464	False	False
AI Model: v1 @ 0.7 SMILES: N1C(N(C)CC[C@H1]1)COCC(N)(C(=O)C(C)[NH1]C2=C3C24)CC43 FDA Approved: False Molecular Formula: C16H25N4O2 Molecular Weight: 305.40200000000004 DiffDock Confidence: -1.43 GNINA Minimized Affinity: -5.44415 GNINA Scored Affinity: -2.50137 Adjusted Dock Score: 0.7895977272727273 Good Docking Quality: True Synthesis Accessibility Score: 6.349955905236479 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.13414634146341464 Overall Score: 0.6144725649415299 Epoxide Ring Present: False PAINS: False logP: -0.4219099999999978 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.6545072407245599 TPSA: 79.62 AMES: 0.7785655617713928 BBB Martins: 0.7332100152969361 Bioavailability Ma: 0.9284531474113464 Carcinogens Lagunin: 0.09786635264754295 ClinTox: 0.42688781321048735 Top Similarities: [ { "cid": 57192224, "canonical_smiles": "C=CCOC(=O)N1C=CN=C1CCC[N+]23CCN(CC2)CC3", "iupac_name": "prop-2-enyl 2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]imidazole-1-carboxylate", "tanimoto_similarity": 0.13414634146341464 }, { "cid": 18961906, "canonical_smiles": "CN1C2=C(C(=O)NC1=O)[N+](C=N2)(C)CCCCCCCC=C", "iupac_name": "3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione", "tanimoto_similarity": 0.10843373493975904 }, { "cid": 53826342, "canonical_smiles": "CCC=CCCCCC[N+]1(C=NC2=C1C(=O)NC(=O)N2C)C", "iupac_name": "3,7-dimethyl-7-non-6-enylpurin-7-ium-2,6-dione", "tanimoto_similarity": 0.10588235294117647 } ]
61	C14H28N6O	-1.77	-5.25054	5.281197472589734	Moderate	0.0875	False	False
AI Model: v1 @ 0.4 SMILES: N1C(N)NCCCC[C@H1]1C=C2C(CNNC=O)C(C)[NH1]C2 FDA Approved: False Molecular Formula: C14H28N6O Molecular Weight: 296.4190000000001 DiffDock Confidence: -1.77 GNINA Minimized Affinity: -5.25054 GNINA Scored Affinity: -1.79907 Adjusted Dock Score: 0.7637972727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.281197472589734 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0875 Overall Score: 0.6144555056596221 Epoxide Ring Present: False PAINS: False logP: -1.2546999999999964 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.16390000424994536 TPSA: 103.24000000000001 AMES: 0.9225872993469239 BBB Martins: 0.3241173952817917 Bioavailability Ma: 0.9266852498054504 Carcinogens Lagunin: 0.5463978290557862 ClinTox: 0.2875527374446392 Top Similarities: [ { "cid": 56886153, "canonical_smiles": "CC1=NN=NN1CCCN2CCCC(CC2)(CN(C)C)O", "iupac_name": "4-[(dimethylamino)methyl]-1-[3-(5-methyltetrazol-1-yl)propyl]azepan-4-ol", "tanimoto_similarity": 0.0875 }, { "cid": 21493730, "canonical_smiles": "CCN(CC)C1=NC(=NC(=N1)N(C)C(C)O)N(CC)CC", "iupac_name": "1-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]-methylamino]ethanol", "tanimoto_similarity": 0.07936507936507936 }, { "cid": 3209236, "canonical_smiles": "CCCCC(C1=NN=NN1CCOC)N2CCN(CC2)C", "iupac_name": "1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]pentyl]-4-methylpiperazine", "tanimoto_similarity": 0.06329113924050633 } ]
62	C6H14N3O-	-0.54	-3.79177	5.214028847851282	Moderate	0.09523809523809523	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NCNC(CC)[O-1] FDA Approved: False Molecular Formula: C6H14N3O- Molecular Weight: 144.19799999999998 DiffDock Confidence: -0.54 GNINA Minimized Affinity: -3.79177 GNINA Scored Affinity: 1.23835 Adjusted Dock Score: 0.7589895454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.214028847851282 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09523809523809523 Overall Score: 0.6139838333233625 Epoxide Ring Present: False PAINS: False logP: -1.340599999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.37026476488700216 TPSA: 73.47 AMES: 0.6003507614135742 BBB Martins: 0.5530593752861023 Bioavailability Ma: 0.963217806816101 Carcinogens Lagunin: 0.6540774226188659 ClinTox: 0.032827751617878674 Top Similarities: [ { "cid": 23599738, "canonical_smiles": "C[N+](C)(C)CC(=O)NN=C", "iupac_name": "trimethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]azanium", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 58320077, "canonical_smiles": "CC(C)(C)[NH+]=C(N)NC=O", "iupac_name": "[amino(formamido)methylidene]-tert-butylazanium", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 58017305, "canonical_smiles": "C1CC(CCC1N)[N+](=O)N", "iupac_name": "amino-(4-aminocyclohexyl)-oxoazanium", "tanimoto_similarity": 0.05128205128205128 } ]
63	C3H4N3O4-	-0.69	-3.38796	5.25279373937002	Moderate	0.20588235294117646	False	False
AI Model: v3 @ 0.4 SMILES: NC1C=NN=O.O=C1O[O-1] FDA Approved: False Molecular Formula: C3H4N3O4- Molecular Weight: 146.082 DiffDock Confidence: -0.69 GNINA Minimized Affinity: -3.38796 GNINA Scored Affinity: -0.43929 Adjusted Dock Score: 0.7331345454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.25279373937002 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.20588235294117646 Overall Score: 0.612913279945075 Epoxide Ring Present: False PAINS: False logP: -2.1155999999999997 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.21127063599597165 TPSA: 117.17 AMES: 0.9986657619476318 BBB Martins: 0.889998459815979 Bioavailability Ma: 0.9632901072502136 Carcinogens Lagunin: 0.9188579797744751 ClinTox: 0.05141462339088321 Top Similarities: [ { "cid": 153746340, "canonical_smiles": "C(=O)(C(=NOC(=O)N)[O-])N", "iupac_name": "2-amino-N-carbamoyloxy-2-oxoethanimidate", "tanimoto_similarity": 0.20588235294117646 }, { "cid": 135398105, "canonical_smiles": "C(=O)(N)NC(=O)NC(=O)[O-]", "iupac_name": "N-(carbamoylcarbamoyl)carbamate", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 11252083, "canonical_smiles": "COC(=C([N+]#N)[N+](=O)[O-])O", "iupac_name": "(E)-2-hydroxy-2-methoxy-1-nitroethenediazonium", "tanimoto_similarity": 0.12195121951219512 } ]
64	C10H20N4O4	-1.1	-4.61148	5.517199039897699	Moderate	0.09230769230769231	False	False
AI Model: v2 @ 0.4 SMILES: CNC[C@H1](NC[NH1]NC=[C@@H1]OO[C@@H1][C@@H1])CO[C@@H1]O FDA Approved: False Molecular Formula: C10H20N4O4 Molecular Weight: 260.294 DiffDock Confidence: -1.1 GNINA Minimized Affinity: -4.61148 GNINA Scored Affinity: -1.72226 Adjusted Dock Score: 0.7682490909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.517199039897699 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09230769230769231 Overall Score: 0.6128258620504474 Epoxide Ring Present: False PAINS: False logP: -0.9836299999999985 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.09474774351174661 TPSA: 96.04 AMES: 0.9363787412643433 BBB Martins: 0.15758625641465188 Bioavailability Ma: 0.8957784175872803 Carcinogens Lagunin: 0.9062466859817505 ClinTox: 0.29608356654644014 Top Similarities: [ { "cid": 21451266, "canonical_smiles": "C(CCN)CC(C(=O)O)NC(=O)C(CC(=O)N)N", "iupac_name": "6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoic acid", "tanimoto_similarity": 0.09230769230769231 }, { "cid": 11219156, "canonical_smiles": "C(CCN)CC(C(=O)NC(CC(=O)N)C(=O)O)N", "iupac_name": "(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 7020072, "canonical_smiles": "C(CCN)CC(C(=O)O)NC(=O)CNC(=O)CN", "iupac_name": "(2S)-6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid", "tanimoto_similarity": 0.07692307692307693 } ]
65	C6H13N3O	-0.75	-3.9483	4.541868027056585	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CC1CC[C@H1]1C=O FDA Approved: False Molecular Formula: C6H13N3O Molecular Weight: 143.18999999999997 DiffDock Confidence: -0.75 GNINA Minimized Affinity: -3.9483 GNINA Scored Affinity: -0.61033 Adjusted Dock Score: 0.7556045454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.541868027056585 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6124347761664194 Epoxide Ring Present: False PAINS: False logP: -0.7391000000000003 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.30991885325606 TPSA: 72.35 AMES: 0.8094115436077118 BBB Martins: 0.6479205697774887 Bioavailability Ma: 0.9550069332122803 Carcinogens Lagunin: 0.7742383539676666 ClinTox: 0.15026307869702576 Top Similarities: []
66	C2H6N4O	-0.35	-2.84277	4.869057594621244	Moderate	0.17857142857142858	False	False
AI Model: v3 @ 1.0 SMILES: NCNC=NN=O FDA Approved: False Molecular Formula: C2H6N4O Molecular Weight: 102.097 DiffDock Confidence: -0.35 GNINA Minimized Affinity: -2.84277 GNINA Scored Affinity: 0.24727 Adjusted Dock Score: 0.7253531818181819 Good Docking Quality: False Synthesis Accessibility Score: 4.869057594621244 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17857142857142858 Overall Score: 0.6122862248092827 Epoxide Ring Present: False PAINS: False logP: -0.7980999999999998 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.160854698601711 TPSA: 79.84 AMES: 0.9993481874465943 BBB Martins: 0.8558256149291992 Bioavailability Ma: 0.964594566822052 Carcinogens Lagunin: 0.9561915397644043 ClinTox: 0.06244750125333667 Top Similarities: [ { "cid": 21475714, "canonical_smiles": "C(N=C(N)N)N=O", "iupac_name": "2-(nitrosomethyl)guanidine", "tanimoto_similarity": 0.17857142857142858 }, { "cid": 3800467, "canonical_smiles": "C(=O)NN=C(N)N", "iupac_name": "N-(diaminomethylideneamino)formamide", "tanimoto_similarity": 0.1724137931034483 }, { "cid": 95720, "canonical_smiles": "CN=C(N)NN=O", "iupac_name": "2-methyl-1-nitrosoguanidine", "tanimoto_similarity": 0.16666666666666666 } ]
67	C7H14N6O5	-0.82	-3.61924	4.95816550448485	Moderate	0.1320754716981132	False	False
AI Model: v3 @ 0.7 SMILES: NCC=NNN=O.O[C@H1]=C(CN[C@@H1]=CO)ON=O FDA Approved: False Molecular Formula: C7H14N6O5 Molecular Weight: 262.226 DiffDock Confidence: -0.82 GNINA Minimized Affinity: -3.61924 GNINA Scored Affinity: -1.89865 Adjusted Dock Score: 0.7371472727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.95816550448485 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1320754716981132 Overall Score: 0.6109978145944477 Epoxide Ring Present: False PAINS: False logP: -0.09549999999999953 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1744951146585862 TPSA: 170.99 AMES: 0.9954278588294982 BBB Martins: 0.26122802346944807 Bioavailability Ma: 0.8120559573173523 Carcinogens Lagunin: 0.8639072775840759 ClinTox: 0.20145798176527024 Top Similarities: [ { "cid": 59910592, "canonical_smiles": "C(C(=O)NCNC(=O)N)OC(=O)NCNC(=O)N", "iupac_name": "[2-[(carbamoylamino)methylamino]-2-oxoethyl] N-[(carbamoylamino)methyl]carbamate", "tanimoto_similarity": 0.1320754716981132 }, { "cid": 91203332, "canonical_smiles": "COC(=O)C(=NNO)CC(CN=C(N)N)[N+](=O)[O-]", "iupac_name": "methyl 5-(diaminomethylideneamino)-2-(hydroxyhydrazinylidene)-4-nitropentanoate", "tanimoto_similarity": 0.12121212121212122 }, { "cid": 134994859, "canonical_smiles": "CCCCN(CC(CN=[N+]=[N-])O[N+](=O)[O-])[N+](=O)[O-]", "iupac_name": "[1-azido-3-[butyl(nitro)amino]propan-2-yl] nitrate", "tanimoto_similarity": 0.08571428571428572 } ]
68	C9H17N4O6	-1.37	-5.06678	6.001373244931229	Difficult	0.11267605633802817	False	False
AI Model: v2 @ 0.4 SMILES: CNN1[C@H1]C(CCC[NH1]1)[C@@H1]OO[C@@H1](O[C@@H1]ON=O)O FDA Approved: False Molecular Formula: C9H17N4O6 Molecular Weight: 277.257 DiffDock Confidence: -1.37 GNINA Minimized Affinity: -5.06678 GNINA Scored Affinity: 1.80362 Adjusted Dock Score: 0.7754445454545454 Good Docking Quality: True Synthesis Accessibility Score: 6.001373244931229 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.11267605633802817 Overall Score: 0.6097987353310204 Epoxide Ring Present: False PAINS: False logP: -0.28103 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.17196497785055287 TPSA: 113.88000000000001 AMES: 0.9957029342651367 BBB Martins: 0.411782693117857 Bioavailability Ma: 0.9557912945747375 Carcinogens Lagunin: 0.9052477359771729 ClinTox: 0.7239610075950622 Top Similarities: [ { "cid": 18702130, "canonical_smiles": "CC12C(NC(=O)N1OC)N(C(=O)[N+]2(OC)OC)OC", "iupac_name": "3,4,4,6-tetramethoxy-3a-methyl-1,6a-dihydroimidazo[4,5-d]imidazol-4-ium-2,5-dione", "tanimoto_similarity": 0.11267605633802817 }, { "cid": 59823958, "canonical_smiles": "CCNC(=O)NCOC(=O)C[N+](=O)CNC(=O)OC", "iupac_name": "[2-[(ethylcarbamoylamino)methoxy]-2-oxoethyl]-[(methoxycarbonylamino)methyl]-oxoazanium", "tanimoto_similarity": 0.0945945945945946 }, { "cid": 2281175, "canonical_smiles": "CC(=O)NCC(C[NH+]1CCOCC1)([N+](=O)[O-])[N+](=O)[O-]", "iupac_name": "N-(3-morpholin-4-ium-4-yl-2,2-dinitropropyl)acetamide", "tanimoto_similarity": 0.06493506493506493 } ]
69	C11H19N3O2	-1.16	-4.84398	5.253640771033203	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)CC1CC[C@@H1]1C=C(CC(C2)C=O)O2 FDA Approved: False Molecular Formula: C11H19N3O2 Molecular Weight: 225.29199999999994 DiffDock Confidence: -1.16 GNINA Minimized Affinity: -4.84398 GNINA Scored Affinity: -2.6685 Adjusted Dock Score: 0.7758172727272727 Good Docking Quality: True Synthesis Accessibility Score: 5.253640771033203 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6097558768053228 Epoxide Ring Present: False PAINS: False logP: 0.18129999999999957 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.40506980662984443 TPSA: 81.58 AMES: 0.9093011975288391 BBB Martins: 0.6616687119007111 Bioavailability Ma: 0.9360421061515808 Carcinogens Lagunin: 0.6401060581207275 ClinTox: 0.29735736846923827 Top Similarities: []
70	C18H30N3O2-	-1.93	-5.22564	5.4609255738537605	Moderate	0.12162162162162163	False	False
AI Model: v1 @ 0.4 SMILES: N1C(C)([O-1])CC2[C@H1]1CCCCCC3CCC32NC(=O)CC4[NH1]C4 FDA Approved: False Molecular Formula: C18H30N3O2- Molecular Weight: 320.45700000000005 DiffDock Confidence: -1.93 GNINA Minimized Affinity: -5.22564 GNINA Scored Affinity: -2.64602 Adjusted Dock Score: 0.7546654545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.4609255738537605 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12162162162162163 Overall Score: 0.6096441092788162 Epoxide Ring Present: False PAINS: False logP: 0.6320000000000011 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.6659329873036081 TPSA: 86.13 AMES: 0.11136777326464653 BBB Martins: 0.8234153151512146 Bioavailability Ma: 0.8583626508712768 Carcinogens Lagunin: 0.04566741064190864 ClinTox: 0.18133774101734162 Top Similarities: [ { "cid": 53833059, "canonical_smiles": "CCCCCCCCCCNC(=O)C[N+]1=CC=C(C=C1)C(=O)N", "iupac_name": "1-[2-(decylamino)-2-oxoethyl]pyridin-1-ium-4-carboxamide", "tanimoto_similarity": 0.12162162162162163 }, { "cid": 422057, "canonical_smiles": "CCCCCCCCCCNC(=O)C[N+]1=CC=CC(=C1)C(=O)N", "iupac_name": "1-[2-(decylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide", "tanimoto_similarity": 0.11538461538461539 }, { "cid": 20435832, "canonical_smiles": "CCCOC1C=C(C(=CC1=[N+]=[N-])OCCC)[N+]2(CCCCC2)C", "iupac_name": "1-(4-diazo-3,6-dipropoxycyclohexa-1,5-dien-1-yl)-1-methylpiperidin-1-ium", "tanimoto_similarity": 0.08433734939759036 } ]
71	C2H7N2O-	-0.0	-2.1314	4.362592018652	Moderate	0.15	False	False
AI Model: v1 @ 0.4 SMILES: NN(C)C[O-1] FDA Approved: False Molecular Formula: C2H7N2O- Molecular Weight: 75.091 DiffDock Confidence: -0.0 GNINA Minimized Affinity: -2.1314 GNINA Scored Affinity: -0.78031 Adjusted Dock Score: 0.7105181818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.362592018652 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15 Overall Score: 0.6096125511006626 Epoxide Ring Present: False PAINS: False logP: -1.8902999999999992 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.22508068684811572 TPSA: 52.31999999999999 AMES: 0.6856515944004059 BBB Martins: 0.8649440765380859 Bioavailability Ma: 0.938954496383667 Carcinogens Lagunin: 0.7874606192111969 ClinTox: 0.032289353586384094 Top Similarities: [ { "cid": 22725186, "canonical_smiles": "[H+].COC(=N)N", "iupac_name": "hydron;methyl carbamimidate", "tanimoto_similarity": 0.15 }, { "cid": 4485752, "canonical_smiles": "C(C(=O)N)[NH3+]", "iupac_name": "(2-amino-2-oxoethyl)azanium", "tanimoto_similarity": 0.1 }, { "cid": 12946830, "canonical_smiles": "COC(=[NH2+])N", "iupac_name": "[amino(methoxy)methylidene]azanium", "tanimoto_similarity": 0.1 } ]
72	C6H20N8O	-1.01	-4.27722	4.735266702293597	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNN(NNCCNNN(C)C)C=O FDA Approved: False Molecular Formula: C6H20N8O Molecular Weight: 220.28100000000003 DiffDock Confidence: -1.01 GNINA Minimized Affinity: -4.27722 GNINA Scored Affinity: -0.65219 Adjusted Dock Score: 0.7575554545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.735266702293597 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6094051187369101 Epoxide Ring Present: False PAINS: False logP: -3.3361999999999963 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.12923628183696112 TPSA: 95.72999999999999 AMES: 0.9388395786285401 BBB Martins: 0.3952061772346497 Bioavailability Ma: 0.956119966506958 Carcinogens Lagunin: 0.9576322197914123 ClinTox: 0.03611939684487879 Top Similarities: []
73	C7H21N7O	-1.39	-4.27304	4.185378522181027	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(NNNCCNC(C)C)C=O FDA Approved: False Molecular Formula: C7H21N7O Molecular Weight: 219.293 DiffDock Confidence: -1.39 GNINA Minimized Affinity: -4.27304 GNINA Scored Affinity: 1.14111 Adjusted Dock Score: 0.7383654545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.185378522181027 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6091513560727448 Epoxide Ring Present: False PAINS: False logP: -2.4043999999999963 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.13851670053366766 TPSA: 92.49000000000001 AMES: 0.9585156321525574 BBB Martins: 0.3673356056213379 Bioavailability Ma: 0.9726110339164734 Carcinogens Lagunin: 0.962510347366333 ClinTox: 0.08999443673528731 Top Similarities: []
74	C8H17N3O	-0.83	-4.01063	4.666630876323477	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CC1CC[C@H1]1C(C)C=O FDA Approved: False Molecular Formula: C8H17N3O Molecular Weight: 171.24399999999997 DiffDock Confidence: -0.83 GNINA Minimized Affinity: -4.01063 GNINA Scored Affinity: -1.43233 Adjusted Dock Score: 0.7544377272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.666630876323477 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.608903836586751 Epoxide Ring Present: False PAINS: False logP: -0.10300000000000042 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.35171418034225893 TPSA: 72.35 AMES: 0.7870812177658081 BBB Martins: 0.7007748663425446 Bioavailability Ma: 0.9616415143013001 Carcinogens Lagunin: 0.8291942358016968 ClinTox: 0.23288677781820297 Top Similarities: []
75	C8H16N3O	-1.03	-3.88869	5.04099580491546	Moderate	0.11764705882352941	False	False
AI Model: v1 @ 1.0 SMILES: NC(N)NC(C)[C@H1]CC1C=C1O FDA Approved: False Molecular Formula: C8H16N3O Molecular Weight: 170.236 DiffDock Confidence: -1.03 GNINA Minimized Affinity: -3.88869 GNINA Scored Affinity: -2.47852 Adjusted Dock Score: 0.7388950000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.04099580491546 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11764705882352941 Overall Score: 0.6081289020476305 Epoxide Ring Present: False PAINS: False logP: -0.16841 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.43161899108535584 TPSA: 84.3 AMES: 0.57614706158638 BBB Martins: 0.1854095309972763 Bioavailability Ma: 0.8912940859794617 Carcinogens Lagunin: 0.6900331199169158 ClinTox: 0.06601244984194636 Top Similarities: [ { "cid": 18684781, "canonical_smiles": "CC1=NCC[N+]1(C)CNC(=O)C", "iupac_name": "N-[(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)methyl]acetamide", "tanimoto_similarity": 0.11764705882352941 }, { "cid": 3953305, "canonical_smiles": "C1C[N+]2(CCN1CC2)CC(=O)N", "iupac_name": "2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide", "tanimoto_similarity": 0.06521739130434782 }, { "cid": 19691884, "canonical_smiles": "C1CCN(CC1)C2NCC[N+]2=O", "iupac_name": "2-piperidin-1-ylimidazolidin-1-ium 1-oxide", "tanimoto_similarity": 0.04 } ]
76	C21H37N7O2S	-2.33	-6.28373	6.32592542889911	Difficult	0.11764705882352941	False	False
AI Model: v1 @ 1.0 SMILES: N1N=NCN(C)CC[C@H1](O)CCOC(C2)CC2CNNN=C3CC=CCC=CCS=C31 FDA Approved: False Molecular Formula: C21H37N7O2S Molecular Weight: 451.64100000000013 DiffDock Confidence: -2.33 GNINA Minimized Affinity: -6.28373 GNINA Scored Affinity: 1.25018 Adjusted Dock Score: 0.7827604545454545 Good Docking Quality: False Synthesis Accessibility Score: 6.32592542889911 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.11764705882352941 Overall Score: 0.6080874558580948 Epoxide Ring Present: False PAINS: False logP: 1.7341999999999995 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.21824604318956467 TPSA: 105.87 AMES: 0.7446559429168701 BBB Martins: 0.23605134338140488 Bioavailability Ma: 0.6724696397781372 Carcinogens Lagunin: 0.28696955889463427 ClinTox: 0.3598386228084564 Top Similarities: [ { "cid": 145201081, "canonical_smiles": "CC.CC1=NSC(=C1)NC2=C(N=CC(=C2)N3CCCCC3)C(=O)N.CN(C)C.C(=O)N", "iupac_name": "N,N-dimethylmethanamine;ethane;formamide;3-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-1-ylpyridine-2-carboxamide", "tanimoto_similarity": 0.11764705882352941 }, { "cid": 66673906, "canonical_smiles": "CC(C)C1=CC(=NC(=N1)C(C)(C)C)N2CCN(CC2)CCCS(=O)(=O)C3=NNCN3C", "iupac_name": "2-tert-butyl-4-[4-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-propan-2-ylpyrimidine", "tanimoto_similarity": 0.10476190476190476 }, { "cid": 66673989, "canonical_smiles": "CCCC1=CC(=NC(=N1)C(C)(C)C)N2CCN(CC2)CCCS(=O)(=O)C3=NNCN3C", "iupac_name": "2-tert-butyl-4-[4-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-propylpyrimidine", "tanimoto_similarity": 0.10476190476190476 } ]
77	C2H3N3O	-0.73	-2.53343	4.590771894440008	Moderate	0.25	False	False
AI Model: v3 @ 1.0 SMILES: N#CNCN=O FDA Approved: False Molecular Formula: C2H3N3O Molecular Weight: 85.06599999999999 DiffDock Confidence: -0.73 GNINA Minimized Affinity: -2.53343 GNINA Scored Affinity: -1.31749 Adjusted Dock Score: 0.6922922727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.590771894440008 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.25 Overall Score: 0.6076950462851715 Epoxide Ring Present: False PAINS: False logP: -0.21902000000000005 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2180182423586071 TPSA: 65.25 AMES: 0.9950192093849182 BBB Martins: 0.8089360356330871 Bioavailability Ma: 0.8720818996429444 Carcinogens Lagunin: 0.9530811190605164 ClinTox: 0.056531733553856614 Top Similarities: [ { "cid": 36618, "canonical_smiles": "CN(C#N)N=O", "iupac_name": "methyl(nitroso)cyanamide", "tanimoto_similarity": 0.25 }, { "cid": 75161, "canonical_smiles": "C(#N)NC(=O)N", "iupac_name": "cyanourea", "tanimoto_similarity": 0.25 }, { "cid": 135436542, "canonical_smiles": "C1=NNC(=O)N1", "iupac_name": "1,4-dihydro-1,2,4-triazol-5-one", "tanimoto_similarity": 0.06666666666666667 } ]
78	C16H38N8O2	-2.43	-5.24251	4.986912554379302	Moderate	0.14285714285714285	False	False
AI Model: v4 @ 0.7 SMILES: CNCC(NNCCNNNCCCOC)CCC1NCCNC1C=O FDA Approved: False Molecular Formula: C16H38N8O2 Molecular Weight: 374.5340000000001 DiffDock Confidence: -2.43 GNINA Minimized Affinity: -5.24251 GNINA Scored Affinity: 6.98547 Adjusted Dock Score: 0.7304322727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.986912554379302 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14285714285714285 Overall Score: 0.6076114919373142 Epoxide Ring Present: False PAINS: False logP: -2.7869999999999946 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.07702289397268748 TPSA: 122.53999999999999 AMES: 0.9250837326049804 BBB Martins: 0.15140240713953973 Bioavailability Ma: 0.7855883359909057 Carcinogens Lagunin: 0.737244725227356 ClinTox: 0.2933015376329422 Top Similarities: [ { "cid": 145678136, "canonical_smiles": "COCCN(CCCN)CCCNC(=O)CN(CCCCN=C(N)N)N", "iupac_name": "2-[amino-[4-(diaminomethylideneamino)butyl]amino]-N-[3-[3-aminopropyl(2-methoxyethyl)amino]propyl]acetamide", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 142746299, "canonical_smiles": "C1CNCCN(CCNCCN1)OON2CCNCCNCCNCC2", "iupac_name": "1-(1,4,7,10-tetrazacyclododec-1-ylperoxy)-1,4,7,10-tetrazacyclododecane", "tanimoto_similarity": 0.10344827586206896 }, { "cid": 87493978, "canonical_smiles": "C(CCCNC(=O)N(CCN)CCN)CCNC(=O)N(CCN)CCN", "iupac_name": "1,1-bis(2-aminoethyl)-3-[6-[bis(2-aminoethyl)carbamoylamino]hexyl]urea", "tanimoto_similarity": 0.07462686567164178 } ]
79	C14H25N5O	-1.24	-4.76192	5.175546173906721	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1N=NC=NCCCC1CCCC=CC(N)CCC=O FDA Approved: False Molecular Formula: C14H25N5O Molecular Weight: 279.388 DiffDock Confidence: -1.24 GNINA Minimized Affinity: -4.76192 GNINA Scored Affinity: 1.99123 Adjusted Dock Score: 0.7680872727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.175546173906721 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6064668122970224 Epoxide Ring Present: False PAINS: False logP: 2.1668000000000003 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4049348019001155 TPSA: 92.19999999999999 AMES: 0.9630396485328674 BBB Martins: 0.5208450734615326 Bioavailability Ma: 0.8866341829299926 Carcinogens Lagunin: 0.6163486123085022 ClinTox: 0.5197513997554779 Top Similarities: []
80	C7H17N4	-0.7	-3.29948	4.818188022601203	Moderate	0.11627906976744186	False	False
AI Model: v2 @ 0.1 SMILES: CNCNC1[C@@H1]NCCC[NH1]1 FDA Approved: False Molecular Formula: C7H17N4 Molecular Weight: 157.24099999999999 DiffDock Confidence: -0.7 GNINA Minimized Affinity: -3.29948 GNINA Scored Affinity: 0.39341 Adjusted Dock Score: 0.7286127272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.818188022601203 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11627906976744186 Overall Score: 0.6061915104679179 Epoxide Ring Present: False PAINS: False logP: -1.1763099999999984 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.3896878946867119 TPSA: 48.12 AMES: 0.9115230083465576 BBB Martins: 0.32144723236560824 Bioavailability Ma: 0.8935052871704101 Carcinogens Lagunin: 0.5141858547925949 ClinTox: 0.013403467024909332 Top Similarities: [ { "cid": 21689879, "canonical_smiles": "CC[N+]1(CCNCC1)C(=N)N", "iupac_name": "1-ethylpiperazin-1-ium-1-carboximidamide", "tanimoto_similarity": 0.11627906976744186 }, { "cid": 7023259, "canonical_smiles": "C1C[N+](=C(N)N)CCC1CN", "iupac_name": "[4-(aminomethyl)piperidin-1-ium-1-ylidene]methanediamine", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 56983001, "canonical_smiles": "C1C[N+](C=N1)(CCN)CCN", "iupac_name": "2-[1-(2-aminoethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanamine", "tanimoto_similarity": 0.06818181818181818 } ]
81	C2H11N7O	-1.34	-4.15793	5.096308927115074	Moderate	0.125	False	False
AI Model: v4 @ 1.0 SMILES: CNNCNNNNN=O FDA Approved: False Molecular Formula: C2H11N7O Molecular Weight: 149.158 DiffDock Confidence: -1.34 GNINA Minimized Affinity: -4.15793 GNINA Scored Affinity: -0.64362 Adjusted Dock Score: 0.7356331818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.096308927115074 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.6058824809125944 Epoxide Ring Present: False PAINS: False logP: -2.547299999999999 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.1024979310358478 TPSA: 101.60999999999999 AMES: 0.9999343395233155 BBB Martins: 0.3594989161938429 Bioavailability Ma: 0.9844402432441711 Carcinogens Lagunin: 0.9985894203186035 ClinTox: 0.05996967926475918 Top Similarities: [ { "cid": 161453485, "canonical_smiles": "C(=NN)(N)N.C(=O)(N)NN", "iupac_name": "2-aminoguanidine;aminourea", "tanimoto_similarity": 0.125 } ]
82	C6H16N5	-0.8	-3.53152	4.833848475255046	Moderate	0.09090909090909091	False	False
AI Model: v2 @ 0.1 SMILES: CNNNC[C@@H1]NCCC=[NH1] FDA Approved: False Molecular Formula: C6H16N5 Molecular Weight: 158.229 DiffDock Confidence: -0.8 GNINA Minimized Affinity: -3.53152 GNINA Scored Affinity: 3.17587 Adjusted Dock Score: 0.7341600000000001 Good Docking Quality: False Synthesis Accessibility Score: 4.833848475255046 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09090909090909091 Overall Score: 0.6056437308529183 Epoxide Ring Present: False PAINS: False logP: -0.9939399999999987 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.17854250711156483 TPSA: 71.97 AMES: 0.969530212879181 BBB Martins: 0.3650218114256859 Bioavailability Ma: 0.9144718885421753 Carcinogens Lagunin: 0.9668948650360107 ClinTox: 0.09740314339287579 Top Similarities: [ { "cid": 17872119, "canonical_smiles": "CC1=[N+](CCN1)C.C(=N)(N)N", "iupac_name": "2,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium;guanidine", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 140927133, "canonical_smiles": "CCNC(=[NH+]CC)N=C(N)N", "iupac_name": "[(diaminomethylideneamino)-(ethylamino)methylidene]-ethylazanium", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 140927142, "canonical_smiles": "CC[N+](=C(N)N=C(N)N)CC", "iupac_name": "[amino-(diaminomethylideneamino)methylidene]-diethylazanium", "tanimoto_similarity": 0.04878048780487805 } ]
83	C24H39N8O8S	-1.94	-6.19118	6.089378749141975	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: C12CN=CN(CC[NH1]NC[C@@H1]1)C=C=C[C@@H1](C=O)NC2(CSN=O)C(=O)ON[C@@H1](C)C(CONC)(O)C3[C@@H1](C)OC3O FDA Approved: False Molecular Formula: C24H39N8O8S Molecular Weight: 599.6910000000004 DiffDock Confidence: -1.94 GNINA Minimized Affinity: -6.19118 GNINA Scored Affinity: -2.07775 Adjusted Dock Score: 0.7980536363636364 Good Docking Quality: False Synthesis Accessibility Score: 6.089378749141975 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6056375580998754 Epoxide Ring Present: False PAINS: False logP: -2.0904099999999923 Hydrogen Bond Acceptors: 17.0 Hydrogen Bond Donors: 7.0 Lipinski: 1.0 QED: 0.04219301553505183 TPSA: 207.46999999999994 AMES: 0.9670201182365418 BBB Martins: 0.06408895077183843 Bioavailability Ma: 0.5935921311378479 Carcinogens Lagunin: 0.5461090087890625 ClinTox: 0.719564950466156 Top Similarities: []
84	C4H8N3O3-	-0.65	-3.6662	5.6472750016974365	Moderate	0.15	False	False
AI Model: v3 @ 0.1 SMILES: NC1C=NCN=O.C1O[O-1] FDA Approved: False Molecular Formula: C4H8N3O3- Molecular Weight: 146.126 DiffDock Confidence: -0.65 GNINA Minimized Affinity: -3.6662 GNINA Scored Affinity: -0.92366 Adjusted Dock Score: 0.7477818181818181 Good Docking Quality: False Synthesis Accessibility Score: 5.6472750016974365 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15 Overall Score: 0.6052854040026832 Epoxide Ring Present: False PAINS: False logP: -1.5996999999999995 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.21827049852580996 TPSA: 100.10000000000001 AMES: 0.9886174440383911 BBB Martins: 0.6076726496219635 Bioavailability Ma: 0.9450267314910888 Carcinogens Lagunin: 0.8408729910850525 ClinTox: 0.09324603583663701 Top Similarities: [ { "cid": 154204995, "canonical_smiles": "C(C(C(=O)NN)N)C(=O)[O-]", "iupac_name": "(3S)-3-amino-4-hydrazinyl-4-oxobutanoate", "tanimoto_similarity": 0.15 }, { "cid": 153701576, "canonical_smiles": "CCON(C(=N)N)C(=O)[O-]", "iupac_name": "N-carbamimidoyl-N-ethoxycarbamate", "tanimoto_similarity": 0.11627906976744186 }, { "cid": 153977684, "canonical_smiles": "C=CC(=O)O[NH2+]NC(=O)N", "iupac_name": "(carbamoylamino)-prop-2-enoyloxyazanium", "tanimoto_similarity": 0.09090909090909091 } ]
85	C7H15N4O3-	-1.01	-3.17075	4.935857624451588	Moderate	0.21568627450980393	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NNNC1C(CC)[O-1].O=C1O FDA Approved: False Molecular Formula: C7H15N4O3- Molecular Weight: 203.22199999999998 DiffDock Confidence: -1.01 GNINA Minimized Affinity: -3.17075 GNINA Scored Affinity: -1.14922 Adjusted Dock Score: 0.7072613636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.935857624451588 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.21568627450980393 Overall Score: 0.6046093247745161 Epoxide Ring Present: False PAINS: False logP: -2.382799999999997 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2704408712657028 TPSA: 122.8 AMES: 0.8267033457756042 BBB Martins: 0.25584537982940675 Bioavailability Ma: 0.9542983770370483 Carcinogens Lagunin: 0.8271347999572753 ClinTox: 0.195505690574646 Top Similarities: [ { "cid": 54448086, "canonical_smiles": "C[N+](C)(C)CC(CC(=O)O)ON=[N+]=[N-]", "iupac_name": "(2-azidooxy-3-carboxypropyl)-trimethylazanium", "tanimoto_similarity": 0.21568627450980393 }, { "cid": 54448087, "canonical_smiles": "C[N+](C)(C)CC(CC(=O)O)ON=[N+]=[N-]", "iupac_name": "[(2R)-2-azidooxy-3-carboxypropyl]-trimethylazanium", "tanimoto_similarity": 0.21568627450980393 }, { "cid": 59074729, "canonical_smiles": "CC(CCCN=C(N)N[N+](=O)[O-])[CH]O", "iupac_name": null, "tanimoto_similarity": 0.18518518518518517 } ]
86	C8H16N2O2	-0.53	-3.82119	5.071721741708092	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1C(N)(C)CC[C@H1](O1)C(C)C=O FDA Approved: False Molecular Formula: C8H16N2O2 Molecular Weight: 172.22799999999998 DiffDock Confidence: -0.53 GNINA Minimized Affinity: -3.82119 GNINA Scored Affinity: -2.75762 Adjusted Dock Score: 0.7608268181818181 Good Docking Quality: False Synthesis Accessibility Score: 5.071721741708092 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6040547264468908 Epoxide Ring Present: False PAINS: False logP: 0.17989999999999973 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5831139741004041 TPSA: 64.35 AMES: 0.7273011982440949 BBB Martins: 0.5276353597640991 Bioavailability Ma: 0.9588900685310364 Carcinogens Lagunin: 0.27855123579502106 ClinTox: 0.1181030660867691 Top Similarities: []
87	C6H19N7	-1.2	-4.19065	4.985542820928185	Moderate	0.058823529411764705	False	False
AI Model: v4 @ 1.0 SMILES: CN1NNCNNCCCCNN1 FDA Approved: False Molecular Formula: C6H19N7 Molecular Weight: 189.267 DiffDock Confidence: -1.2 GNINA Minimized Affinity: -4.19065 GNINA Scored Affinity: -0.35879 Adjusted Dock Score: 0.7441204545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.985542820928185 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.058823529411764705 Overall Score: 0.6039342066234615 Epoxide Ring Present: False PAINS: False logP: -2.2178999999999975 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.25778069425947314 TPSA: 75.42 AMES: 0.9929760694503784 BBB Martins: 0.207067234441638 Bioavailability Ma: 0.9590558528900146 Carcinogens Lagunin: 0.8456582427024841 ClinTox: 0.06015094891190529 Top Similarities: [ { "cid": 163591560, "canonical_smiles": "CC1(C(C(C(C1(N)N)(N)N)N)N)N", "iupac_name": "3-methylcyclopentane-1,1,2,2,3,4,5-heptamine", "tanimoto_similarity": 0.058823529411764705 }, { "cid": 88616862, "canonical_smiles": "C(CCN=C(N)N)CN.C(=N)(N)N", "iupac_name": "2-(4-aminobutyl)guanidine;guanidine", "tanimoto_similarity": 0.02631578947368421 }, { "cid": 163476984, "canonical_smiles": "C1(C(C(C(C(C1N)N)(N)N)N)N)N", "iupac_name": "cyclohexane-1,1,2,3,4,5,6-heptamine", "tanimoto_similarity": 0.0 } ]
88	C12H20N4O5	-0.88	-4.62025	6.570624463005047	Difficult	0.13924050632911392	False	False
AI Model: v2 @ 0.4 SMILES: C1N2CNC(NCC=O)[C@@H1]CO[C@@H1](O)[C@@H1]ON[C@@H1]3C2C1O3 FDA Approved: False Molecular Formula: C12H20N4O5 Molecular Weight: 300.31500000000005 DiffDock Confidence: -0.88 GNINA Minimized Affinity: -4.62025 GNINA Scored Affinity: -3.33401 Adjusted Dock Score: 0.7796477272727274 Good Docking Quality: False Synthesis Accessibility Score: 6.570624463005047 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.13924050632911392 Overall Score: 0.6038654439431944 Epoxide Ring Present: False PAINS: False logP: -2.7069199999999967 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.4142022416487773 TPSA: 104.32000000000001 AMES: 0.9761864900588989 BBB Martins: 0.1404932752251625 Bioavailability Ma: 0.860167133808136 Carcinogens Lagunin: 0.22056809142231942 ClinTox: 0.20502988211810588 Top Similarities: [ { "cid": 9922356, "canonical_smiles": "C1CC(NC1)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)O", "iupac_name": "2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid", "tanimoto_similarity": 0.13924050632911392 }, { "cid": 11989849, "canonical_smiles": "C1CC(N(C1)C(=O)C(CCC(=O)N)N)C(=O)NCC(=O)O", "iupac_name": "2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid", "tanimoto_similarity": 0.12658227848101267 }, { "cid": 44124344, "canonical_smiles": "CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC(=O)N)N", "iupac_name": "(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid", "tanimoto_similarity": 0.1125 } ]
89	C13H21N4	-0.95	-5.12991	7.0901632526295275	Difficult	0.12962962962962962	False	False
AI Model: v1 @ 1.0 SMILES: C1N(C=2)CCCC[C@H1]C(CN3C=2C)N(C4[NH1]3)C14 FDA Approved: False Molecular Formula: C13H21N4 Molecular Weight: 233.33900000000003 DiffDock Confidence: -0.95 GNINA Minimized Affinity: -5.12991 GNINA Scored Affinity: -4.40685 Adjusted Dock Score: 0.7993140909090909 Good Docking Quality: True Synthesis Accessibility Score: 7.0901632526295275 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.12962962962962962 Overall Score: 0.6036616423658085 Epoxide Ring Present: False PAINS: False logP: 0.7505899999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.6232019586072268 TPSA: 21.52 AMES: 0.6984818696975708 BBB Martins: 0.7010668337345123 Bioavailability Ma: 0.7656778812408447 Carcinogens Lagunin: 0.1904625676572323 ClinTox: 0.1264728533104062 Top Similarities: [ { "cid": 20677891, "canonical_smiles": "CC1=C(N=C(N=C1C)[N+]23CCN(CC2)CC3)C", "iupac_name": "1-(4,5,6-trimethylpyrimidin-2-yl)-4-aza-1-azoniabicyclo[2.2.2]octane", "tanimoto_similarity": 0.12962962962962962 }, { "cid": 13054187, "canonical_smiles": "C1CC[N+]2(CC1)CCN(CC2)C3=NC=CC=N3", "iupac_name": "3-pyrimidin-2-yl-3-aza-6-azoniaspiro[5.5]undecane", "tanimoto_similarity": 0.10526315789473684 }, { "cid": 53674362, "canonical_smiles": "C[N+]1(CCC(CC1)N)C2NC3=CC=CC=C3N2", "iupac_name": "1-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methylpiperidin-1-ium-4-amine", "tanimoto_similarity": 0.1016949152542373 } ]
90	C3H5N3O3	-1.38	-2.76608	3.934018391840942	Easy	0.21212121212121213	False	False
AI Model: v3 @ 0.4 SMILES: N1CC=NN=O.OC1=O FDA Approved: False Molecular Formula: C3H5N3O3 Molecular Weight: 131.09099999999998 DiffDock Confidence: -1.38 GNINA Minimized Affinity: -2.76608 GNINA Scored Affinity: -1.66948 Adjusted Dock Score: 0.6703672727272727 Good Docking Quality: False Synthesis Accessibility Score: 3.934018391840942 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.21212121212121213 Overall Score: 0.6023565003833327 Epoxide Ring Present: False PAINS: False logP: 0.006199999999999928 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.32067350995946386 TPSA: 91.12 AMES: 0.9972882270812988 BBB Martins: 0.8857616901397705 Bioavailability Ma: 0.8360528230667115 Carcinogens Lagunin: 0.8057324528694153 ClinTox: 0.07175500504672527 Top Similarities: [ { "cid": 95947, "canonical_smiles": "C(=NNC(=O)N)C(=O)O", "iupac_name": "2-(carbamoylhydrazinylidene)acetic acid", "tanimoto_similarity": 0.21212121212121213 }, { "cid": 541712, "canonical_smiles": "C(=O)NC(=O)NC(=O)N", "iupac_name": "N-(carbamoylcarbamoyl)formamide", "tanimoto_similarity": 0.14705882352941177 }, { "cid": 6399245, "canonical_smiles": "C(=NO)(C(=O)N)C(=O)N", "iupac_name": "2-hydroxyiminopropanediamide", "tanimoto_similarity": 0.13333333333333333 } ]
91	C7H21N7O2	-2.36	-4.07145	4.327763859963716	Moderate	0.22448979591836735	False	False
AI Model: v4 @ 1.0 SMILES: CNNCNCNN(N)NCCCOC=O FDA Approved: False Molecular Formula: C7H21N7O2 Molecular Weight: 235.29199999999997 DiffDock Confidence: -2.36 GNINA Minimized Affinity: -4.07145 GNINA Scored Affinity: -1.5864 Adjusted Dock Score: 0.6807022727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.327763859963716 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.22448979591836735 Overall Score: 0.6021796386612887 Epoxide Ring Present: False PAINS: False logP: -3.0369999999999964 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.06901020982423417 TPSA: 115.71000000000001 AMES: 0.9979984164237976 BBB Martins: 0.6030587665736675 Bioavailability Ma: 0.9703586101531982 Carcinogens Lagunin: 0.9841300010681152 ClinTox: 0.08997333806473762 Top Similarities: [ { "cid": 57319553, "canonical_smiles": "C(CNCCNCCNN(C(=O)ON)N)N", "iupac_name": "amino N-amino-N-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]carbamate", "tanimoto_similarity": 0.22448979591836735 }, { "cid": 156164686, "canonical_smiles": "CC(C(C(=O)C)NCNNNNNNC)O", "iupac_name": "(3S)-4-hydroxy-3-[[2-[2-(2-methylhydrazinyl)hydrazinyl]hydrazinyl]methylamino]pentan-2-one", "tanimoto_similarity": 0.19230769230769232 } ]
92	C9H19N2O-	-1.94	-3.64391	3.7719465387834035	Easy	0.13333333333333333	False	False
AI Model: v3 @ 1.0 SMILES: CCC=NCCNCCCC[O-1] FDA Approved: False Molecular Formula: C9H19N2O- Molecular Weight: 171.26399999999998 DiffDock Confidence: -1.94 GNINA Minimized Affinity: -3.64391 GNINA Scored Affinity: 5.81683 Adjusted Dock Score: 0.6822686363636364 Good Docking Quality: False Synthesis Accessibility Score: 3.7719465387834035 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.13333333333333333 Overall Score: 0.6018758016633992 Epoxide Ring Present: False PAINS: False logP: 0.19730000000000003 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.41864964171739105 TPSA: 47.45 AMES: 0.4546654462814331 BBB Martins: 0.6850483298301697 Bioavailability Ma: 0.8538019299507141 Carcinogens Lagunin: 0.5221417784690857 ClinTox: 0.07813973836600781 Top Similarities: [ { "cid": 156323, "canonical_smiles": "C[N+](C)(C)CCCNC(=O)C=C", "iupac_name": "trimethyl-[3-(prop-2-enoylamino)propyl]azanium", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 3035479, "canonical_smiles": "CC1(CC(C(N1[O])(C)C)CN)C", "iupac_name": null, "tanimoto_similarity": 0.06521739130434782 }, { "cid": 3498288, "canonical_smiles": "CC1(CC(CC(N1[O-])(C)C)N)C", "iupac_name": "2,2,6,6-tetramethyl-1-oxidopiperidin-4-amine", "tanimoto_similarity": 0.047619047619047616 } ]
93	C2H6N4O	-0.6	-2.06748	5.200082695835819	Moderate	0.36363636363636365	False	True
AI Model: v3 @ 0.4 SMILES: NCN=NCN=O FDA Approved: False Molecular Formula: C2H6N4O Molecular Weight: 102.097 DiffDock Confidence: -0.6 GNINA Minimized Affinity: -2.06748 GNINA Scored Affinity: -0.01245 Adjusted Dock Score: 0.6776127272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.200082695835819 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.36363636363636365 Overall Score: 0.6016585562541535 Epoxide Ring Present: False PAINS: True logP: 0.07870000000000005 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.40406324534377763 TPSA: 80.16999999999999 AMES: 0.9994885325431824 BBB Martins: 0.7011860251426697 Bioavailability Ma: 0.9679024696350098 Carcinogens Lagunin: 0.9769352436065674 ClinTox: 0.08298414242453873 Top Similarities: [ { "cid": 21475714, "canonical_smiles": "C(N=C(N)N)N=O", "iupac_name": "2-(nitrosomethyl)guanidine", "tanimoto_similarity": 0.36363636363636365 }, { "cid": 104963, "canonical_smiles": "CN(C(=N)N)N=O", "iupac_name": "1-methyl-1-nitrosoguanidine", "tanimoto_similarity": 0.18518518518518517 }, { "cid": 95720, "canonical_smiles": "CN=C(N)NN=O", "iupac_name": "2-methyl-1-nitrosoguanidine", "tanimoto_similarity": 0.14285714285714285 } ]
94	C5H15N6	-0.79	-3.85472	5.020530361111126	Moderate	0.023255813953488372	False	False
AI Model: v2 @ 0.1 SMILES: CNNNN[C@@H1]NCCC=[NH1] FDA Approved: False Molecular Formula: C5H15N6 Molecular Weight: 159.217 DiffDock Confidence: -0.79 GNINA Minimized Affinity: -3.85472 GNINA Scored Affinity: -1.61261 Adjusted Dock Score: 0.7493509090909092 Good Docking Quality: False Synthesis Accessibility Score: 5.020530361111126 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.023255813953488372 Overall Score: 0.6012213438663114 Epoxide Ring Present: False PAINS: False logP: -1.5318399999999988 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.14697385730350704 TPSA: 84.0 AMES: 0.9902209520339966 BBB Martins: 0.3020277012139559 Bioavailability Ma: 0.9453237771987915 Carcinogens Lagunin: 0.9803919434547425 ClinTox: 0.09873502510308754 Top Similarities: [ { "cid": 20724670, "canonical_smiles": "C(C[NH+]=C(N)N)CN=C(N)N", "iupac_name": "diaminomethylidene-[3-(diaminomethylideneamino)propyl]azanium", "tanimoto_similarity": 0.023255813953488372 }, { "cid": 124638364, "canonical_smiles": "CN(C)C(N)[N+](C)(C)N=[N+]=[N-]", "iupac_name": "[(S)-amino(dimethylamino)methyl]-azido-dimethylazanium", "tanimoto_similarity": 0.022222222222222223 } ]
95	C4H11N5O2	-0.47	-3.14637	5.0870203302935115	Moderate	0.10256410256410256	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNNC=O)C=O FDA Approved: False Molecular Formula: C4H11N5O2 Molecular Weight: 161.165 DiffDock Confidence: -0.47 GNINA Minimized Affinity: -3.14637 GNINA Scored Affinity: 0.80697 Adjusted Dock Score: 0.7331531818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.0870203302935115 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10256410256410256 Overall Score: 0.6011115095599111 Epoxide Ring Present: False PAINS: False logP: -3.0093999999999976 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.11810827924171126 TPSA: 94.28999999999999 AMES: 0.9933772802352905 BBB Martins: 0.38189114928245543 Bioavailability Ma: 0.9538122534751892 Carcinogens Lagunin: 0.9637188673019409 ClinTox: 0.05975980919320136 Top Similarities: [ { "cid": 10678546, "canonical_smiles": "CC(C(=O)O)N=C(NN)NN", "iupac_name": "(2S)-2-(dihydrazinylmethylideneamino)propanoic acid", "tanimoto_similarity": 0.10256410256410256 }, { "cid": 10725665, "canonical_smiles": "CC(C(=O)O)N=C(NN)NN", "iupac_name": "(2R)-2-(dihydrazinylmethylideneamino)propanoic acid", "tanimoto_similarity": 0.10256410256410256 }, { "cid": 12091188, "canonical_smiles": "C(C(=O)NN)NCC(=O)NN", "iupac_name": "2-[(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide", "tanimoto_similarity": 0.08823529411764706 } ]
96	C8H21N5P+	-0.9	-4.49173	6.040021342915471	Difficult	0.07142857142857142	False	False
AI Model: v1 @ 1.0 SMILES: N12N(NNCCCC[C@H1]C[C@H1]1)[NH3+1].C2P FDA Approved: False Molecular Formula: C8H21N5P+ Molecular Weight: 218.265 DiffDock Confidence: -0.9 GNINA Minimized Affinity: -4.49173 GNINA Scored Affinity: 1.33388 Adjusted Dock Score: 0.7728059090909091 Good Docking Quality: False Synthesis Accessibility Score: 6.040021342915471 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.07142857142857142 Overall Score: 0.6010376523363661 Epoxide Ring Present: False PAINS: False logP: -0.5558199999999993 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.516604138432852 TPSA: 58.18 AMES: 0.959156608581543 BBB Martins: 0.2924490667879581 Bioavailability Ma: 0.794629693031311 Carcinogens Lagunin: 0.838891863822937 ClinTox: 0.004491086743564665 Top Similarities: [ { "cid": 164167714, "canonical_smiles": "CCC[N-]N(C(=C(N)N(C)P)CC)N", "iupac_name": "[amino-[(E)-1-amino-1-[methyl(phosphanyl)amino]but-1-en-2-yl]amino]-propylazanide", "tanimoto_similarity": 0.07142857142857142 } ]
97	C29H51N8O3-	-1.98	-6.15961	6.203675005434816	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N12N=NCN([O-1])CCC1C(=C)NCCC(NCCC)CC[NH1]C3CC3CCC=NC2C(CCCCC=C4)[C@@H1]4OO FDA Approved: False Molecular Formula: C29H51N8O3- Molecular Weight: 559.7800000000005 DiffDock Confidence: -1.98 GNINA Minimized Affinity: -6.15961 GNINA Scored Affinity: 3.67623 Adjusted Dock Score: 0.7946186363636364 Good Docking Quality: False Synthesis Accessibility Score: 6.203675005434816 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6008648912933677 Epoxide Ring Present: False PAINS: False logP: 4.210300000000004 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 4.0 Lipinski: 2.0 QED: 0.22376596451716993 TPSA: 132.17000000000002 AMES: 0.570985209941864 BBB Martins: 0.3367113538086414 Bioavailability Ma: 0.6581257224082947 Carcinogens Lagunin: 0.12318488210439682 ClinTox: 0.6273492455482483 Top Similarities: []
98	C5H17N9O2	-0.74	-3.93862	5.073791552271409	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNNNCCNN(NNNCN=O)C=O FDA Approved: False Molecular Formula: C5H17N9O2 Molecular Weight: 235.25200000000004 DiffDock Confidence: -0.74 GNINA Minimized Affinity: -3.93862 GNINA Scored Affinity: 0.03591 Adjusted Dock Score: 0.7556645454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.073791552271409 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6006532533838677 Epoxide Ring Present: False PAINS: False logP: -3.584299999999997 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.07926168220679877 TPSA: 133.95 AMES: 0.9995874404907227 BBB Martins: 0.29327757433056834 Bioavailability Ma: 0.9711811184883118 Carcinogens Lagunin: 0.9972761750221253 ClinTox: 0.11243203098420054 Top Similarities: []
99	C11H21N5O	-1.17	-4.94399	5.7885239549374825	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N1)N2CC3CC[C@H1]3CCN1CC(=O)CC2 FDA Approved: False Molecular Formula: C11H21N5O Molecular Weight: 239.32299999999992 DiffDock Confidence: -1.17 GNINA Minimized Affinity: -4.94399 GNINA Scored Affinity: -3.1766 Adjusted Dock Score: 0.7798631818181818 Good Docking Quality: True Synthesis Accessibility Score: 5.7885239549374825 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.600499424738763 Epoxide Ring Present: False PAINS: False logP: -0.49659999999999926 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5558458418343983 TPSA: 64.84 AMES: 0.9047162175178528 BBB Martins: 0.8214426636695862 Bioavailability Ma: 0.9686880350112915 Carcinogens Lagunin: 0.41269697695970536 ClinTox: 0.3137094438076019 Top Similarities: []
100	C7H11N2O2-	-0.77	-3.89517	5.258723612062917	Moderate	0.04081632653061224	False	False
AI Model: v1 @ 0.4 SMILES: NC(N1)([O-1])CC[C@H1]1C=CC=O FDA Approved: False Molecular Formula: C7H11N2O2- Molecular Weight: 155.177 DiffDock Confidence: -0.77 GNINA Minimized Affinity: -3.89517 GNINA Scored Affinity: 2.8658 Adjusted Dock Score: 0.7521895454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.258723612062917 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.04081632653061224 Overall Score: 0.6004073510347594 Epoxide Ring Present: False PAINS: False logP: -1.5336999999999996 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.28781252958257186 TPSA: 78.18 AMES: 0.48499476388096807 BBB Martins: 0.5920328736305237 Bioavailability Ma: 0.7239140152931214 Carcinogens Lagunin: 0.21739977032411845 ClinTox: 0.02360200685216114 Top Similarities: [ { "cid": 44148980, "canonical_smiles": "COC(=O)C=C.C(=C[NH3+])C#N", "iupac_name": "[(E)-2-cyanoethenyl]azanium;methyl prop-2-enoate", "tanimoto_similarity": 0.04081632653061224 }, { "cid": 91313517, "canonical_smiles": "CC(=O)OC1=[N+](C=CN1C)C", "iupac_name": "(1,3-dimethylimidazol-1-ium-2-yl) acetate", "tanimoto_similarity": 0.04 }, { "cid": 11700941, "canonical_smiles": "C[N+]1=CN(C=C1)CCC(=O)O", "iupac_name": "3-(3-methylimidazol-3-ium-1-yl)propanoic acid", "tanimoto_similarity": 0.0196078431372549 } ]
101	CH3N3O	-0.42	-2.62295	5.160616547968837	Moderate	0.2	False	False
AI Model: v3 @ 0.7 SMILES: N=CNN=O FDA Approved: False Molecular Formula: CH3N3O Molecular Weight: 73.05499999999999 DiffDock Confidence: -0.42 GNINA Minimized Affinity: -2.62295 GNINA Scored Affinity: 4.12583 Adjusted Dock Score: 0.7118613636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.160616547968837 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.2 Overall Score: 0.6002517408532179 Epoxide Ring Present: False PAINS: False logP: -0.13553000000000004 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.20669059464753775 TPSA: 65.31 AMES: 0.9922639727592468 BBB Martins: 0.8524005532264709 Bioavailability Ma: 0.8372455835342407 Carcinogens Lagunin: 0.8067988634109498 ClinTox: 0.1160600951872766 Top Similarities: [ { "cid": 21880748, "canonical_smiles": "C(=N)(N)N=O", "iupac_name": "1-oxoguanidine", "tanimoto_similarity": 0.2 }, { "cid": 85669095, "canonical_smiles": "C(=NN=O)N", "iupac_name": "N'-nitrosomethanimidamide", "tanimoto_similarity": 0.19047619047619047 }, { "cid": 20403112, "canonical_smiles": "C(=O)(N)N=N", "iupac_name": "iminourea", "tanimoto_similarity": 0.14285714285714285 } ]
102	C7H13N3O	-0.97	-4.10278	4.982516785139839	Moderate	0.0	True	False
AI Model: v2 @ 1.0 SMILES: C1NCNC(C=C[NH1]1)[C@@H1](C2)O2 FDA Approved: False Molecular Formula: C7H13N3O Molecular Weight: 155.20099999999996 DiffDock Confidence: -0.97 GNINA Minimized Affinity: -4.10278 GNINA Scored Affinity: -0.38324 Adjusted Dock Score: 0.7516263636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.982516785139839 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6000567633605288 Epoxide Ring Present: True PAINS: False logP: -1.0350999999999995 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.423531683995076 TPSA: 48.62 AMES: 0.9741740703582764 BBB Martins: 0.6593157708644867 Bioavailability Ma: 0.9604722619056701 Carcinogens Lagunin: 0.3086749315261841 ClinTox: 0.031499350458034314 Top Similarities: []
103	C5H12N3	-0.67	-2.90158	4.577706323625956	Moderate	0.1111111111111111	False	False
AI Model: v2 @ 0.4 SMILES: C1NC[C@H1]N(C)C[NH1]1 FDA Approved: False Molecular Formula: C5H12N3 Molecular Weight: 114.172 DiffDock Confidence: -0.67 GNINA Minimized Affinity: -2.90158 GNINA Scored Affinity: 6.35777 Adjusted Dock Score: 0.7120263636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.577706323625956 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1111111111111111 Overall Score: 0.5999792180608374 Epoxide Ring Present: False PAINS: False logP: -0.8122099999999994 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.43099882730784284 TPSA: 27.299999999999997 AMES: 0.8600361227989197 BBB Martins: 0.6171415090560913 Bioavailability Ma: 0.8873697876930237 Carcinogens Lagunin: 0.24287415146827698 ClinTox: 0.041093093692325056 Top Similarities: [ { "cid": 57006812, "canonical_smiles": "CC[N+]1(CCN=C1)N", "iupac_name": "1-ethyl-4,5-dihydroimidazol-1-ium-1-amine", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 53430846, "canonical_smiles": "C1C[N+](=CN1)CCN", "iupac_name": "2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanamine", "tanimoto_similarity": 0.08571428571428572 }, { "cid": 57554582, "canonical_smiles": "CCCC[N+]1=C(N1)N", "iupac_name": "2-butyl-1H-diazirin-2-ium-3-amine", "tanimoto_similarity": 0.05555555555555555 } ]
104	C5H19N9O	-0.86	-3.64104	4.9856017867213644	Moderate	0.06666666666666667	False	False
AI Model: v4 @ 0.1 SMILES: CNNN(NNNCNNN(C)C)C=O FDA Approved: False Molecular Formula: C5H19N9O Molecular Weight: 221.26900000000003 DiffDock Confidence: -0.86 GNINA Minimized Affinity: -3.64104 GNINA Scored Affinity: -1.27417 Adjusted Dock Score: 0.7361381818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.9856017867213644 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06666666666666667 Overall Score: 0.5999208895880102 Epoxide Ring Present: False PAINS: False logP: -3.8740999999999968 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.08625270680465809 TPSA: 107.75999999999999 AMES: 0.9683589696884155 BBB Martins: 0.31384002715349196 Bioavailability Ma: 0.9623167157173157 Carcinogens Lagunin: 0.9652685761451721 ClinTox: 0.0294989439251367 Top Similarities: [ { "cid": 153722311, "canonical_smiles": "CNC1(NC(C(C(N1)(N)O)(N)N)(N)N)N", "iupac_name": "2,4,5,5,6,6-hexaamino-2-(methylamino)-1,3-diazinan-4-ol", "tanimoto_similarity": 0.06666666666666667 } ]
105	CH8N6O	-0.92	-3.64667	5.1616279107345	Moderate	0.10344827586206896	False	False
AI Model: v4 @ 0.7 SMILES: CNNNNNN=O FDA Approved: False Molecular Formula: CH8N6O Molecular Weight: 120.116 DiffDock Confidence: -0.92 GNINA Minimized Affinity: -3.64667 GNINA Scored Affinity: 0.1045 Adjusted Dock Score: 0.733394090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.1616279107345 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10344827586206896 Overall Score: 0.599742780231675 Epoxide Ring Present: False PAINS: False logP: -2.0943999999999994 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.16222365416954682 TPSA: 89.57999999999998 AMES: 0.9999274015426636 BBB Martins: 0.41603304743766784 Bioavailability Ma: 0.9859322786331177 Carcinogens Lagunin: 0.9982675671577453 ClinTox: 0.05564302922248317 Top Similarities: [ { "cid": 141752645, "canonical_smiles": "C(=O)(NN)NNNN", "iupac_name": "1-amino-3-(2-aminohydrazinyl)urea", "tanimoto_similarity": 0.10344827586206896 }, { "cid": 87764588, "canonical_smiles": "C(=N)(N(N)N)N(N)O", "iupac_name": "1,1,3-triamino-3-hydroxyguanidine", "tanimoto_similarity": 0.03571428571428571 }, { "cid": 19037176, "canonical_smiles": "C(=NN=NN)(N)N.O", "iupac_name": "2-[(E)-aminodiazenyl]guanidine;hydrate", "tanimoto_similarity": 0.034482758620689655 } ]
106	C5H7N3	-0.2	-3.19116	5.629688808877809	Moderate	0.10526315789473684	False	False
AI Model: v2 @ 1.0 SMILES: C12NN=C2N(C)C1[C@@H1] FDA Approved: False Molecular Formula: C5H7N3 Molecular Weight: 109.13199999999998 DiffDock Confidence: -0.2 GNINA Minimized Affinity: -3.19116 GNINA Scored Affinity: -1.84188 Adjusted Dock Score: 0.7486890909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.629688808877809 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10526315789473684 Overall Score: 0.5995554092445017 Epoxide Ring Present: False PAINS: False logP: -0.7032100000000001 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.44503025509537286 TPSA: 27.630000000000003 AMES: 0.42500063180923464 BBB Martins: 0.8022514581680298 Bioavailability Ma: 0.9170746445655823 Carcinogens Lagunin: 0.09956657774746418 ClinTox: 0.026418406516313553 Top Similarities: [ { "cid": 242471, "canonical_smiles": "C1CN2C(=CC=N2)N1", "iupac_name": "2,3-dihydro-1H-imidazo[1,2-b]pyrazole", "tanimoto_similarity": 0.10526315789473684 }, { "cid": 8861, "canonical_smiles": "C1=CC(=NC(=C1)N)N", "iupac_name": "pyridine-2,6-diamine", "tanimoto_similarity": 0.0625 }, { "cid": 5918, "canonical_smiles": "C1=CN=CC(=C1N)N", "iupac_name": "pyridine-3,4-diamine", "tanimoto_similarity": 0.05714285714285714 } ]
107	C8H16NO2-	-1.36	-3.10481	4.505809076253897	Moderate	0.2	False	False
AI Model: v3 @ 0.4 SMILES: NCCC(C1)C(CC)[O-1].O=C1 FDA Approved: False Molecular Formula: C8H16NO2- Molecular Weight: 158.221 DiffDock Confidence: -1.36 GNINA Minimized Affinity: -3.10481 GNINA Scored Affinity: -0.35419 Adjusted Dock Score: 0.6867640909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.505809076253897 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.2 Overall Score: 0.5984897907297114 Epoxide Ring Present: False PAINS: False logP: -0.3207 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5386023683380107 TPSA: 66.15 AMES: 0.17185537591576577 BBB Martins: 0.7065602660179138 Bioavailability Ma: 0.9257144570350647 Carcinogens Lagunin: 0.6198835790157318 ClinTox: 0.02683575628325343 Top Similarities: [ { "cid": 20849100, "canonical_smiles": "CCCCCCC(C(=O)[O-])N", "iupac_name": "2-aminooctanoate", "tanimoto_similarity": 0.2 }, { "cid": 83146, "canonical_smiles": "C[N+](C)(C)CCOC(=O)C=C", "iupac_name": "trimethyl(2-prop-2-enoyloxyethyl)azanium", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 163077, "canonical_smiles": "CCC1(N(C(CO1)(C)C)[O])C", "iupac_name": null, "tanimoto_similarity": 0.09302325581395349 } ]
108	C14H27N14O6	-1.42	-6.11768	7.090799464225801	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: N12N3CNN=N1.[NH1][C@H1](ON=C[C@H1]3[C@@H1]NC)NCO[C@@H1]N2OCNNNC[C@H1][C@H1]OC(=O)N[C@@H1]=O FDA Approved: False Molecular Formula: C14H27N14O6 Molecular Weight: 487.4620000000002 DiffDock Confidence: -1.42 GNINA Minimized Affinity: -6.11768 GNINA Scored Affinity: 2.79286 Adjusted Dock Score: 0.8207127272727273 Good Docking Quality: True Synthesis Accessibility Score: 7.090799464225801 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.598112173522255 Epoxide Ring Present: False PAINS: False logP: -3.6828399999999935 Hydrogen Bond Acceptors: 18.0 Hydrogen Bond Donors: 7.0 Lipinski: 2.0 QED: 0.06085630208198771 TPSA: 225.86999999999998 AMES: 0.9946714282035828 BBB Martins: 0.4774733781814575 Bioavailability Ma: 0.7968946933746338 Carcinogens Lagunin: 0.7072748124599457 ClinTox: 0.6299935221672058 Top Similarities: []
109	C4H14N6O	-1.57	-3.5925	4.390226639026758	Moderate	0.1282051282051282	False	False
AI Model: v4 @ 0.7 SMILES: CNNNNNCCNC=O FDA Approved: False Molecular Formula: C4H14N6O Molecular Weight: 162.197 DiffDock Confidence: -1.57 GNINA Minimized Affinity: -3.5925 GNINA Scored Affinity: -0.20011 Adjusted Dock Score: 0.6984318181818181 Good Docking Quality: False Synthesis Accessibility Score: 4.390226639026758 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1282051282051282 Overall Score: 0.5978730812928009 Epoxide Ring Present: False PAINS: False logP: -3.029799999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.12924339005788418 TPSA: 89.25 AMES: 0.992403244972229 BBB Martins: 0.4622710607945919 Bioavailability Ma: 0.955213749408722 Carcinogens Lagunin: 0.9884664654731751 ClinTox: 0.05366195143724326 Top Similarities: [ { "cid": 160506951, "canonical_smiles": "CC(C)C(NNNNN)N=O", "iupac_name": "1-[2-(2-aminohydrazinyl)hydrazinyl]-2-methyl-1-nitrosopropane", "tanimoto_similarity": 0.1282051282051282 }, { "cid": 141272233, "canonical_smiles": "CCCN(NC(=O)NN)NN", "iupac_name": "1-amino-3-[hydrazinyl(propyl)amino]urea", "tanimoto_similarity": 0.0975609756097561 }, { "cid": 100942314, "canonical_smiles": "C(NC1NC(NC(N1)N)N)O", "iupac_name": "[(4,6-diamino-1,3,5-triazinan-2-yl)amino]methanol", "tanimoto_similarity": 0.05128205128205128 } ]
110	C3H11N7O	-1.49	-3.84741	4.770902073269934	Moderate	0.11428571428571428	False	True
AI Model: v2 @ 0.4 SMILES: NNNNN=NNCCC=O FDA Approved: False Molecular Formula: C3H11N7O Molecular Weight: 161.169 DiffDock Confidence: -1.49 GNINA Minimized Affinity: -3.84741 GNINA Scored Affinity: 15.33368 Adjusted Dock Score: 0.7140186363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.770902073269934 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11428571428571428 Overall Score: 0.5974571469287778 Epoxide Ring Present: False PAINS: True logP: -2.0802999999999994 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.09614619478334951 TPSA: 115.93 AMES: 0.9999435663223266 BBB Martins: 0.37608618587255477 Bioavailability Ma: 0.9861672520637512 Carcinogens Lagunin: 0.9969637393951416 ClinTox: 0.14354401184245943 Top Similarities: [ { "cid": 141070480, "canonical_smiles": "C(=NC(=N)N)(N)N.C(=O)(N)N", "iupac_name": "1-(diaminomethylidene)guanidine;urea", "tanimoto_similarity": 0.11428571428571428 }, { "cid": 7367416, "canonical_smiles": "C(=[NH+]C(=[NH+]NC(=O)N)N)(N)N", "iupac_name": "[amino-(carbamoylamino)azaniumylidenemethyl]-(diaminomethylidene)azanium", "tanimoto_similarity": 0.075 } ]
111	C7H14NO2-	-1.47	-3.54155	4.377023719646153	Moderate	0.10810810810810811	False	False
AI Model: v3 @ 1.0 SMILES: NCC=CCCC([O-1])CO FDA Approved: False Molecular Formula: C7H14NO2- Molecular Weight: 144.19400000000002 DiffDock Confidence: -1.47 GNINA Minimized Affinity: -3.54155 GNINA Scored Affinity: -1.1799 Adjusted Dock Score: 0.7011159090909092 Good Docking Quality: False Synthesis Accessibility Score: 4.377023719646153 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10810810810810811 Overall Score: 0.5968965855776149 Epoxide Ring Present: False PAINS: False logP: -0.9973000000000003 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.48630007368612443 TPSA: 69.31 AMES: 0.4066719263792038 BBB Martins: 0.5903582811355591 Bioavailability Ma: 0.8246906399726868 Carcinogens Lagunin: 0.763629150390625 ClinTox: 0.013012094260193407 Top Similarities: [ { "cid": 5280649, "canonical_smiles": "C[N+](C)(C)CC=CC(=O)O", "iupac_name": "[(E)-3-carboxyprop-2-enyl]-trimethylazanium", "tanimoto_similarity": 0.10810810810810811 }, { "cid": 590, "canonical_smiles": "C[N+](C)(C)CC=CC(=O)O", "iupac_name": "3-carboxyprop-2-enyl(trimethyl)azanium", "tanimoto_similarity": 0.10810810810810811 }, { "cid": 37575, "canonical_smiles": "CC(=O)OCC[N+]1(CC1)C", "iupac_name": "2-(1-methylaziridin-1-ium-1-yl)ethyl acetate", "tanimoto_similarity": 0.07317073170731707 } ]
112	C3H10N4O2	-1.16	-2.62953	3.952921014218563	Easy	0.15384615384615385	False	False
AI Model: v3 @ 0.7 SMILES: NNCCN=O.CN=O FDA Approved: False Molecular Formula: C3H10N4O2 Molecular Weight: 134.13899999999998 DiffDock Confidence: -1.16 GNINA Minimized Affinity: -2.62953 GNINA Scored Affinity: 13.65944 Adjusted Dock Score: 0.6751604545454545 Good Docking Quality: False Synthesis Accessibility Score: 3.952921014218563 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.15384615384615385 Overall Score: 0.5963107515488338 Epoxide Ring Present: False PAINS: False logP: -0.40129999999999955 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2372887492026197 TPSA: 96.91 AMES: 0.9994841337203979 BBB Martins: 0.6369017064571381 Bioavailability Ma: 0.9705463409423828 Carcinogens Lagunin: 0.9955004096031189 ClinTox: 0.30100428871810436 Top Similarities: [ { "cid": 20545500, "canonical_smiles": "CNC(=O)N.C(=O)(N)N", "iupac_name": "methylurea;urea", "tanimoto_similarity": 0.15384615384615385 }, { "cid": 146672991, "canonical_smiles": "C(C(C(=O)O)N)NNN", "iupac_name": "(2S)-2-amino-3-(2-aminohydrazinyl)propanoic acid", "tanimoto_similarity": 0.15151515151515152 }, { "cid": 85675670, "canonical_smiles": "CC(=O)O.C(=NN)(N)N", "iupac_name": "acetic acid;2-aminoguanidine", "tanimoto_similarity": 0.14285714285714285 } ]
113	C2H12N8O	-0.85	-3.8428	4.985673785428744	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNNNNNNNC=O FDA Approved: False Molecular Formula: C2H12N8O Molecular Weight: 164.173 DiffDock Confidence: -0.85 GNINA Minimized Affinity: -3.8428 GNINA Scored Affinity: -0.44926 Adjusted Dock Score: 0.745809090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.985673785428744 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5962053805258261 Epoxide Ring Present: False PAINS: False logP: -4.105599999999999 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.10370774811069995 TPSA: 113.31 AMES: 0.9971237778663635 BBB Martins: 0.28728280663490297 Bioavailability Ma: 0.9732688665390015 Carcinogens Lagunin: 0.9884344577789307 ClinTox: 0.0287705267755598 Top Similarities: [ { "cid": 164168256, "canonical_smiles": "C=N[N+](N)(N)O[N+](N)(N)N=C", "iupac_name": "diamino-[diamino-(methylideneamino)azaniumyl]oxy-(methylideneamino)azanium", "tanimoto_similarity": 0.0 } ]
114	C4H13N5	-1.17	-3.24455	4.71530493030248	Moderate	0.14285714285714285	False	False
AI Model: v2 @ 0.1 SMILES: CNNN(N)CCC=[NH1] FDA Approved: False Molecular Formula: C4H13N5 Molecular Weight: 131.18300000000002 DiffDock Confidence: -1.17 GNINA Minimized Affinity: -3.24455 GNINA Scored Affinity: -1.35026 Adjusted Dock Score: 0.7026159090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.71530493030248 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14285714285714285 Overall Score: 0.5955665805531628 Epoxide Ring Present: False PAINS: False logP: -1.1592299999999993 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.21554520862386503 TPSA: 77.16999999999999 AMES: 0.9706428647041321 BBB Martins: 0.5745683640241623 Bioavailability Ma: 0.9624580979347229 Carcinogens Lagunin: 0.9763973236083985 ClinTox: 0.11563297398388386 Top Similarities: [ { "cid": 129657257, "canonical_smiles": "CCN(CC)NN=NN", "iupac_name": "[ethyl-[(2E)-2-hydrazinylidenehydrazinyl]amino]ethane", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 135011703, "canonical_smiles": "CNNN1C(N1)N(C)C", "iupac_name": "N,N-dimethyl-1-(2-methylhydrazinyl)diaziridin-3-amine", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 56606310, "canonical_smiles": "CC(C(=N)N)C(N)(N)N", "iupac_name": "3,3,3-triamino-2-methylpropanimidamide", "tanimoto_similarity": 0.12121212121212122 } ]
115	C27H56N4OS	-2.21	-4.80248	5.0796785601685155	Moderate	0.11458333333333333	False	True
AI Model: v1 @ 0.7 SMILES: N[C@H1](C)NCCCC1C(OCCC)CCCCCC(CN)CCCCCCCC[NH1]C2S=C21 FDA Approved: False Molecular Formula: C27H56N4OS Molecular Weight: 484.83900000000034 DiffDock Confidence: -2.21 GNINA Minimized Affinity: -4.80248 GNINA Scored Affinity: 4.26673 Adjusted Dock Score: 0.721430909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.0796785601685155 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11458333333333333 Overall Score: 0.5954580673497906 Epoxide Ring Present: False PAINS: True logP: 4.909200000000004 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.13894364671476414 TPSA: 85.33 AMES: 0.10258656814694404 BBB Martins: 0.47436573505401614 Bioavailability Ma: 0.5580435574054718 Carcinogens Lagunin: 0.14443574249744415 ClinTox: 0.1759152054786682 Top Similarities: [ { "cid": 144015492, "canonical_smiles": "CC.CC.CCCCCC.CC=O.CC#C.CNC=CCSC(=NCC=N)N1CCCCC1", "iupac_name": "acetaldehyde;ethane;hexane;[(E)-3-(methylamino)prop-2-enyl] N-(2-iminoethyl)piperidine-1-carboximidothioate;prop-1-yne", "tanimoto_similarity": 0.11458333333333333 } ]
116	C8H22N6O	-2.16	-3.99627	4.442414801355546	Moderate	0.16666666666666666	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCCCCNN(C)N)C=O FDA Approved: False Molecular Formula: C8H22N6O Molecular Weight: 218.305 DiffDock Confidence: -2.16 GNINA Minimized Affinity: -3.99627 GNINA Scored Affinity: 1.86058 Adjusted Dock Score: 0.6872849999999999 Good Docking Quality: False Synthesis Accessibility Score: 4.442414801355546 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16666666666666666 Overall Score: 0.5952371433032101 Epoxide Ring Present: False PAINS: False logP: -2.0846999999999962 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.09437072689244744 TPSA: 94.44999999999999 AMES: 0.9877427220344543 BBB Martins: 0.510666199028492 Bioavailability Ma: 0.9603829860687256 Carcinogens Lagunin: 0.9852492809295654 ClinTox: 0.24363143295049666 Top Similarities: [ { "cid": 88764453, "canonical_smiles": "C(CNC(C=O)(NCCN)NCCN)N", "iupac_name": "2,2,2-tris(2-aminoethylamino)acetaldehyde", "tanimoto_similarity": 0.16666666666666666 }, { "cid": 162288786, "canonical_smiles": "C(CCN)CC(C(=O)C(N)N)NC(N)N", "iupac_name": "(3S)-1,1,7-triamino-3-(diaminomethylamino)heptan-2-one", "tanimoto_similarity": 0.14 }, { "cid": 144561894, "canonical_smiles": "CC.COCCCN(C(=N)N=C(N)N)N", "iupac_name": "1-amino-3-(diaminomethylidene)-1-(3-methoxypropyl)guanidine;ethane", "tanimoto_similarity": 0.11320754716981132 } ]
117	C11H27N7O	-2.0	-3.99099	4.782212391802366	Moderate	0.18032786885245902	False	True
AI Model: v4 @ 0.7 SMILES: CNCCN(CN=NCNC(C)NC)CNCC=O FDA Approved: False Molecular Formula: C11H27N7O Molecular Weight: 273.38500000000005 DiffDock Confidence: -2.0 GNINA Minimized Affinity: -3.99099 GNINA Scored Affinity: -2.02359 Adjusted Dock Score: 0.695045 Good Docking Quality: False Synthesis Accessibility Score: 4.782212391802366 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18032786885245902 Overall Score: 0.5947792660655941 Epoxide Ring Present: False PAINS: True logP: -1.223999999999996 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1453906241815787 TPSA: 93.15 AMES: 0.8567123174667358 BBB Martins: 0.2920897364616394 Bioavailability Ma: 0.8723461985588074 Carcinogens Lagunin: 0.8901612997055054 ClinTox: 0.056446608062833546 Top Similarities: [ { "cid": 117717622, "canonical_smiles": "CNC(CCCN=C(N)N)C(=O)NCCNCCN", "iupac_name": "N-[2-(2-aminoethylamino)ethyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide", "tanimoto_similarity": 0.18032786885245902 }, { "cid": 160551290, "canonical_smiles": "CN(C)N(CCCO)CCNCCN.C1=NNN=C1", "iupac_name": "3-[2-(2-aminoethylamino)ethyl-(dimethylamino)amino]propan-1-ol;2H-triazole", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 156490549, "canonical_smiles": "CC(C)(COC)N(CCN=C(N)N)CCN=C(N)N", "iupac_name": "2-[2-[2-(diaminomethylideneamino)ethyl-(1-methoxy-2-methylpropan-2-yl)amino]ethyl]guanidine", "tanimoto_similarity": 0.1016949152542373 } ]
118	C11H20N4O2	-1.17	-5.31597	6.557650153291114	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: C1NC[C@H1]C2(CCC[NH1]N1)[C@@H1]CO[C@@H1](C2)N=O FDA Approved: False Molecular Formula: C11H20N4O2 Molecular Weight: 240.307 DiffDock Confidence: -1.17 GNINA Minimized Affinity: -5.31597 GNINA Scored Affinity: -3.29955 Adjusted Dock Score: 0.7967713636363637 Good Docking Quality: True Synthesis Accessibility Score: 6.557650153291114 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5943980496238339 Epoxide Ring Present: False PAINS: False logP: 0.3292800000000001 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5759075335372468 TPSA: 74.75 AMES: 0.9975824117660522 BBB Martins: 0.4565789341926575 Bioavailability Ma: 0.9752082824707031 Carcinogens Lagunin: 0.8904039025306701 ClinTox: 0.3675575256347656 Top Similarities: []
119	C3H6N4O3	-0.65	-3.61558	5.904344358417531	Moderate	0.125	False	False
AI Model: v3 @ 0.1 SMILES: NC1C=NN=O.OC1[N+1][O-1] FDA Approved: False Molecular Formula: C3H6N4O3 Molecular Weight: 146.10599999999997 DiffDock Confidence: -0.65 GNINA Minimized Affinity: -3.61558 GNINA Scored Affinity: 2.07691 Adjusted Dock Score: 0.7454809090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.904344358417531 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.5943271607220347 Epoxide Ring Present: False PAINS: False logP: -1.5135000000000003 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.283645882349415 TPSA: 125.20000000000002 AMES: 0.9951592445373535 BBB Martins: 0.2835327684879303 Bioavailability Ma: 0.9344437599182129 Carcinogens Lagunin: 0.9364426732063293 ClinTox: 0.10036193802952767 Top Similarities: [ { "cid": 26311, "canonical_smiles": "CN(C(=O)NC(=O)N)N=O", "iupac_name": "3-carbamoyl-1-methyl-1-nitrosourea", "tanimoto_similarity": 0.125 }, { "cid": 255800, "canonical_smiles": "C(=O)(C(=O)O)NN=C(N)N", "iupac_name": "2-[2-(diaminomethylidene)hydrazinyl]-2-oxoacetic acid", "tanimoto_similarity": 0.10526315789473684 }, { "cid": 17973834, "canonical_smiles": "C(=O)(N)N(C(=O)N)C(=O)N", "iupac_name": "1,1-dicarbamoylurea", "tanimoto_similarity": 0.0967741935483871 } ]
120	C6H16N5	-1.3	-4.05397	5.1666222883354695	Moderate	0.06976744186046512	False	False
AI Model: v2 @ 0.1 SMILES: C1NNNC[C@@H1]NCCC[NH1]1 FDA Approved: False Molecular Formula: C6H16N5 Molecular Weight: 158.22899999999998 DiffDock Confidence: -1.3 GNINA Minimized Affinity: -4.05397 GNINA Scored Affinity: -0.3169 Adjusted Dock Score: 0.7329077272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.1666222883354695 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06976744186046512 Overall Score: 0.5942635325988876 Epoxide Ring Present: False PAINS: False logP: -1.7126099999999982 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.29045856673713283 TPSA: 60.15 AMES: 0.9918103218078613 BBB Martins: 0.17723571322858334 Bioavailability Ma: 0.9296952366828919 Carcinogens Lagunin: 0.8668113470077514 ClinTox: 0.0536921595397871 Top Similarities: [ { "cid": 17872119, "canonical_smiles": "CC1=[N+](CCN1)C.C(=N)(N)N", "iupac_name": "2,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium;guanidine", "tanimoto_similarity": 0.06976744186046512 }, { "cid": 140927133, "canonical_smiles": "CCNC(=[NH+]CC)N=C(N)N", "iupac_name": "[(diaminomethylideneamino)-(ethylamino)methylidene]-ethylazanium", "tanimoto_similarity": 0.0 }, { "cid": 140927142, "canonical_smiles": "CC[N+](=C(N)N=C(N)N)CC", "iupac_name": "[amino-(diaminomethylideneamino)methylidene]-diethylazanium", "tanimoto_similarity": 0.0 } ]
121	C5H11NO7	-1.36	-4.13508	5.665578864884228	Moderate	0.13953488372093023	False	False
AI Model: v3 @ 1.0 SMILES: [NH3+1]C(O)(C[O-1])OCOOOCC=O FDA Approved: False Molecular Formula: C5H11NO7 Molecular Weight: 197.14299999999997 DiffDock Confidence: -1.36 GNINA Minimized Affinity: -4.13508 GNINA Scored Affinity: -1.6146 Adjusted Dock Score: 0.7335945454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.665578864884228 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13953488372093023 Overall Score: 0.5940871567728334 Epoxide Ring Present: False PAINS: False logP: -3.712499999999996 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.13466538219853844 TPSA: 124.92000000000002 AMES: 0.8961464405059815 BBB Martins: 0.7106421113014221 Bioavailability Ma: 0.8675811409950256 Carcinogens Lagunin: 0.4304852396249771 ClinTox: 0.0012109326664358378 Top Similarities: [ { "cid": 129644235, "canonical_smiles": "C(C(CO)(CO)C(O)O[N+](=O)[O-])O", "iupac_name": "[1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl] nitrate", "tanimoto_similarity": 0.13953488372093023 }, { "cid": 88173708, "canonical_smiles": "C(C(=O)O)N.C(C(=O)O)O.C(=O)O", "iupac_name": "2-aminoacetic acid;formic acid;2-hydroxyacetic acid", "tanimoto_similarity": 0.125 }, { "cid": 160801295, "canonical_smiles": "CCC(=O)O.CC(=O)O.[N+](=O)(O)[O-]", "iupac_name": "acetic acid;nitric acid;propanoic acid", "tanimoto_similarity": 0.09523809523809523 } ]
122	C2H10N6O	-0.72	-2.89358	4.941654468764018	Moderate	0.12903225806451613	False	False
AI Model: v4 @ 0.4 SMILES: CNCNNNNN=O FDA Approved: False Molecular Formula: C2H10N6O Molecular Weight: 134.143 DiffDock Confidence: -0.72 GNINA Minimized Affinity: -2.89358 GNINA Scored Affinity: -0.43098 Adjusted Dock Score: 0.7091627272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.941654468764018 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12903225806451613 Overall Score: 0.5927182899088609 Epoxide Ring Present: False PAINS: False logP: -2.051899999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.12425309596486572 TPSA: 89.57999999999998 AMES: 0.9998877763748169 BBB Martins: 0.3887403033673763 Bioavailability Ma: 0.9822089552879334 Carcinogens Lagunin: 0.9981859207153321 ClinTox: 0.03841526713513303 Top Similarities: [ { "cid": 141399042, "canonical_smiles": "C(=O)NN.C(=NN)(N)N", "iupac_name": "2-aminoguanidine;formohydrazide", "tanimoto_similarity": 0.12903225806451613 }, { "cid": 87270498, "canonical_smiles": "C(=NN)(N)N.C(=O)(N)N", "iupac_name": "2-aminoguanidine;urea", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 23128603, "canonical_smiles": "C(=N)(N)N.C(=O)(N)NN", "iupac_name": "aminourea;guanidine", "tanimoto_similarity": 0.10344827586206896 } ]
123	C2H5N5O3	-1.14	-3.99324	6.133700571435282	Difficult	0.1794871794871795	False	True
AI Model: v3 @ 0.4 SMILES: NC1N=NN=O.OC1[N+1][O-1] FDA Approved: False Molecular Formula: C2H5N5O3 Molecular Weight: 147.09399999999997 DiffDock Confidence: -1.14 GNINA Minimized Affinity: -3.99324 GNINA Scored Affinity: 5.36867 Adjusted Dock Score: 0.7381472727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.133700571435282 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.1794871794871795 Overall Score: 0.5926365692750201 Epoxide Ring Present: False PAINS: True logP: -1.1746000000000003 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2933958018723237 TPSA: 137.56 AMES: 0.9974579453468323 BBB Martins: 0.3677899330854416 Bioavailability Ma: 0.9652997136116028 Carcinogens Lagunin: 0.9404300451278687 ClinTox: 0.08544424027204514 Top Similarities: [ { "cid": 9576410, "canonical_smiles": "CN(C(=NN=O)N)[N+](=O)[O-]", "iupac_name": "1-methyl-1-nitro-2-nitrosoguanidine", "tanimoto_similarity": 0.1794871794871795 }, { "cid": 9562060, "canonical_smiles": "CN(C(=N[N+](=O)[O-])N)N=O", "iupac_name": "1-methyl-2-nitro-1-nitrosoguanidine", "tanimoto_similarity": 0.15 }, { "cid": 135436526, "canonical_smiles": "CN(C(=N)N[N+](=O)[O-])N=O", "iupac_name": "1-methyl-3-nitro-1-nitrosoguanidine", "tanimoto_similarity": 0.11904761904761904 } ]
124	C12H24N6O	-1.81	-5.17574	6.130893513523696	Difficult	0.08450704225352113	False	False
AI Model: v1 @ 0.7 SMILES: N1C(N)NCC2CC=3C2C=3N(ON)C(C)[NH1]CC1C FDA Approved: False Molecular Formula: C12H24N6O Molecular Weight: 268.365 DiffDock Confidence: -1.81 GNINA Minimized Affinity: -5.17574 GNINA Scored Affinity: 16.44802 Adjusted Dock Score: 0.7583972727272728 Good Docking Quality: False Synthesis Accessibility Score: 6.130893513523696 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.08450704225352113 Overall Score: 0.5916144277546733 Epoxide Ring Present: False PAINS: False logP: -1.2432999999999974 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.3791107375512039 TPSA: 100.6 AMES: 0.971365237236023 BBB Martins: 0.34579046070575714 Bioavailability Ma: 0.9508938312530517 Carcinogens Lagunin: 0.4483843147754669 ClinTox: 0.26670603454113007 Top Similarities: [ { "cid": 20146314, "canonical_smiles": "CCN1CC=C2N(CN(N2N1)N3CCOCC3)CC", "iupac_name": "4-(2,5-diethyl-3,6-dihydro-1H-[1,2,4]triazolo[1,5-c]triazin-7-yl)morpholine", "tanimoto_similarity": 0.08450704225352113 }, { "cid": 53940090, "canonical_smiles": "CCCCN(CCCC)C1=NC(=NC(=N1)NN)OC", "iupac_name": "N,N-dibutyl-4-hydrazinyl-6-methoxy-1,3,5-triazin-2-amine", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 9881854, "canonical_smiles": "CCNC(CC(C)C)C(=O)N(C)C(C)C1=NNN=N1", "iupac_name": "2-(ethylamino)-N,4-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]pentanamide", "tanimoto_similarity": 0.06944444444444445 } ]
125	C9H16N4O	-0.79	-3.63075	5.012482796369067	Moderate	0.0	False	True
AI Model: v1 @ 0.7 SMILES: NN=NCN(C)CC=CC1CC1C=O FDA Approved: False Molecular Formula: C9H16N4O Molecular Weight: 196.254 DiffDock Confidence: -0.79 GNINA Minimized Affinity: -3.63075 GNINA Scored Affinity: -2.35094 Adjusted Dock Score: 0.7391704545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.012482796369067 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5912945110907885 Epoxide Ring Present: False PAINS: True logP: 0.5927999999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2221044824282481 TPSA: 71.05 AMES: 0.9578101754188537 BBB Martins: 0.9145923256874084 Bioavailability Ma: 0.9332765936851501 Carcinogens Lagunin: 0.7911893010139466 ClinTox: 0.30607609152793885 Top Similarities: []
126	C2H7N4O3-	-0.46	-2.24922	4.920584650582201	Moderate	0.18518518518518517	False	True
AI Model: v3 @ 0.7 SMILES: NCN=NN=O.OC[O-1] FDA Approved: False Molecular Formula: C2H7N4O3- Molecular Weight: 135.10299999999998 DiffDock Confidence: -0.46 GNINA Minimized Affinity: -2.24922 GNINA Scored Affinity: -0.5668 Adjusted Dock Score: 0.6928736363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.920584650582201 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18518518518518517 Overall Score: 0.5910215380678703 Epoxide Ring Present: False PAINS: True logP: -1.6673000000000004 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.20313827778615062 TPSA: 123.46 AMES: 0.9994054555892944 BBB Martins: 0.6775352478027343 Bioavailability Ma: 0.9673808813095093 Carcinogens Lagunin: 0.975304901599884 ClinTox: 0.04831931567750871 Top Similarities: [ { "cid": 20977815, "canonical_smiles": "C(=NN)(N)N.C(=O)(O)[O-]", "iupac_name": "2-aminoguanidine;hydrogen carbonate", "tanimoto_similarity": 0.18518518518518517 }, { "cid": 164511983, "canonical_smiles": "C(=N)(N)[NH2+]N.C(=O)([O-])[O-]", "iupac_name": "amino(carbamimidoyl)azanium;carbonate", "tanimoto_similarity": 0.17857142857142858 }, { "cid": 162224319, "canonical_smiles": "C(=O)(N)NN.C(=O)(N)[O-]", "iupac_name": "aminourea;carbamate", "tanimoto_similarity": 0.14814814814814814 } ]
127	C5H15N5O	-1.49	-2.83411	4.275687681210381	Moderate	0.19444444444444445	False	False
AI Model: v4 @ 0.4 SMILES: CNNCCNNCNC=O FDA Approved: False Molecular Formula: C5H15N5O Molecular Weight: 161.20900000000003 DiffDock Confidence: -1.49 GNINA Minimized Affinity: -2.83411 GNINA Scored Affinity: -0.21006 Adjusted Dock Score: 0.6679595454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.275687681210381 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.19444444444444445 Overall Score: 0.5905473116296683 Epoxide Ring Present: False PAINS: False logP: -2.4918999999999976 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.11777451742575684 TPSA: 77.22 AMES: 0.9901881456375122 BBB Martins: 0.5814940631389618 Bioavailability Ma: 0.9348115205764771 Carcinogens Lagunin: 0.9770461916923523 ClinTox: 0.05195726102683693 Top Similarities: [ { "cid": 87273703, "canonical_smiles": "C(CNCCNNC(=O)N)N", "iupac_name": "[2-(2-aminoethylamino)ethylamino]urea", "tanimoto_similarity": 0.19444444444444445 }, { "cid": 140570810, "canonical_smiles": "C(CNCC(N)NC(=O)N)N", "iupac_name": "[1-amino-2-(2-aminoethylamino)ethyl]urea", "tanimoto_similarity": 0.125 }, { "cid": 55279619, "canonical_smiles": "CC(C)(CNNC(=NN)N)O", "iupac_name": "2-amino-1-[(2-hydroxy-2-methylpropyl)amino]guanidine", "tanimoto_similarity": 0.10256410256410256 } ]
128	C8H19N4O3-	-2.53	-4.58943	5.399857337565711	Moderate	0.24	False	False
AI Model: v3 @ 0.1 SMILES: NCCCNNC1C(CC)[O-1].OC1[N+1][O-1] FDA Approved: False Molecular Formula: C8H19N4O3- Molecular Weight: 219.26499999999996 DiffDock Confidence: -2.53 GNINA Minimized Affinity: -4.58943 GNINA Scored Affinity: 30.06705 Adjusted Dock Score: 0.6957468181818183 Good Docking Quality: False Synthesis Accessibility Score: 5.399857337565711 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.24 Overall Score: 0.5904608243167216 Epoxide Ring Present: False PAINS: False logP: -2.6424999999999974 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.24748886473710346 TPSA: 130.53 AMES: 0.8724344730377197 BBB Martins: 0.05404822360724211 Bioavailability Ma: 0.9474123358726502 Carcinogens Lagunin: 0.9274163603782654 ClinTox: 0.2701745107769966 Top Similarities: [ { "cid": 3086574, "canonical_smiles": "C(CN)C(C(=O)NCCC(C(O)[O-])N)N", "iupac_name": "2-amino-4-(2,4-diaminobutanoylamino)-1-hydroxybutan-1-olate", "tanimoto_similarity": 0.24 }, { "cid": 157263320, "canonical_smiles": "CCOCCOCCOCCN.[N-]=[N+]=[N-]", "iupac_name": "2-[2-(2-ethoxyethoxy)ethoxy]ethanamine;azide", "tanimoto_similarity": 0.15217391304347827 }, { "cid": 118986685, "canonical_smiles": "C(COCCOCCOCCN=[N+]=N)N", "iupac_name": "2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylimino-iminoazanium", "tanimoto_similarity": 0.10204081632653061 } ]
129	C9H18N4O2	-2.3	-4.47238	4.9957733265767	Moderate	0.15254237288135594	False	False
AI Model: v1 @ 0.7 SMILES: N1N(N)C2CCCC2C1CN(O)CC=O FDA Approved: False Molecular Formula: C9H18N4O2 Molecular Weight: 214.26899999999998 DiffDock Confidence: -2.3 GNINA Minimized Affinity: -4.47238 GNINA Scored Affinity: 29.35997 Adjusted Dock Score: 0.7019263636363637 Good Docking Quality: False Synthesis Accessibility Score: 4.9957733265767 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15254237288135594 Overall Score: 0.5903385294830243 Epoxide Ring Present: False PAINS: False logP: -0.8922999999999988 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3197732541326736 TPSA: 81.83000000000001 AMES: 0.9601871490478515 BBB Martins: 0.6569703951478004 Bioavailability Ma: 0.9457477569580078 Carcinogens Lagunin: 0.7461143374443054 ClinTox: 0.5048516064882278 Top Similarities: [ { "cid": 196896, "canonical_smiles": "C1CC1NNC=NCCCC(C(=O)O)N", "iupac_name": "(2S)-2-amino-5-[(2-cyclopropylhydrazinyl)methylideneamino]pentanoic acid", "tanimoto_similarity": 0.15254237288135594 }, { "cid": 66519952, "canonical_smiles": "CC(C(=O)O)N=[N+]=[N-].C1CCC(CC1)N", "iupac_name": "(2S)-2-azidopropanoic acid;cyclohexanamine", "tanimoto_similarity": 0.125 }, { "cid": 9942560, "canonical_smiles": "C1CC1NC(=NCCCC(C(=O)O)N)N", "iupac_name": "(2S)-2-amino-5-[[amino-(cyclopropylamino)methylidene]amino]pentanoic acid", "tanimoto_similarity": 0.11666666666666667 } ]
130	C8H22N6O	-1.93	-3.77091	4.5926658332504795	Moderate	0.14285714285714285	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNCCCNN(C)C)C=O FDA Approved: False Molecular Formula: C8H22N6O Molecular Weight: 218.305 DiffDock Confidence: -1.93 GNINA Minimized Affinity: -3.77091 GNINA Scored Affinity: 4.92163 Adjusted Dock Score: 0.6885413636363638 Good Docking Quality: False Synthesis Accessibility Score: 4.5926658332504795 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14285714285714285 Overall Score: 0.5891434392755306 Epoxide Ring Present: False PAINS: False logP: -2.2140999999999957 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.12303263967646585 TPSA: 80.46000000000001 AMES: 0.958526873588562 BBB Martins: 0.3895494118332863 Bioavailability Ma: 0.9591557383537292 Carcinogens Lagunin: 0.945214819908142 ClinTox: 0.09551231935620308 Top Similarities: [ { "cid": 88764453, "canonical_smiles": "C(CNC(C=O)(NCCN)NCCN)N", "iupac_name": "2,2,2-tris(2-aminoethylamino)acetaldehyde", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 162288786, "canonical_smiles": "C(CCN)CC(C(=O)C(N)N)NC(N)N", "iupac_name": "(3S)-1,1,7-triamino-3-(diaminomethylamino)heptan-2-one", "tanimoto_similarity": 0.12 }, { "cid": 144561894, "canonical_smiles": "CC.COCCCN(C(=N)N=C(N)N)N", "iupac_name": "1-amino-3-(diaminomethylidene)-1-(3-methoxypropyl)guanidine;ethane", "tanimoto_similarity": 0.07407407407407407 } ]
131	C10H31N11O	-2.43	-5.14995	4.732712368175768	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNCNNNNCCCNNN(C)NCNCNCC=O FDA Approved: False Molecular Formula: C10H31N11O Molecular Weight: 321.43400000000014 DiffDock Confidence: -2.43 GNINA Minimized Affinity: -5.14995 GNINA Scored Affinity: -0.70052 Adjusted Dock Score: 0.7262250000000001 Good Docking Quality: False Synthesis Accessibility Score: 4.732712368175768 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5890970862627608 Epoxide Ring Present: False PAINS: False logP: -4.6045 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.051379778906481786 TPSA: 140.60999999999999 AMES: 0.9913787841796875 BBB Martins: 0.2246092487126589 Bioavailability Ma: 0.9045068979263305 Carcinogens Lagunin: 0.983362364768982 ClinTox: 0.04642422455362975 Top Similarities: []
132	C4H11N3O	-1.61	-3.35215	3.954400638007227	Easy	0.058823529411764705	False	False
AI Model: v1 @ 0.7 SMILES: N1N(N)CCCCO1 FDA Approved: False Molecular Formula: C4H11N3O Molecular Weight: 117.152 DiffDock Confidence: -1.61 GNINA Minimized Affinity: -3.35215 GNINA Scored Affinity: 1.58752 Adjusted Dock Score: 0.6855068181818181 Good Docking Quality: False Synthesis Accessibility Score: 3.954400638007227 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.058823529411764705 Overall Score: 0.5887496137186747 Epoxide Ring Present: False PAINS: False logP: -0.6079000000000003 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4155776237313722 TPSA: 50.519999999999996 AMES: 0.9561689615249633 BBB Martins: 0.6966512620449066 Bioavailability Ma: 0.9775174617767334 Carcinogens Lagunin: 0.7586860895156861 ClinTox: 0.12945055067539216 Top Similarities: [ { "cid": 13157241, "canonical_smiles": "CC(C)NC(=O)NN", "iupac_name": "1-amino-3-propan-2-ylurea", "tanimoto_similarity": 0.058823529411764705 }, { "cid": 448504, "canonical_smiles": "C(CN=C(N)N)CO", "iupac_name": "2-(3-hydroxypropyl)guanidine", "tanimoto_similarity": 0.029411764705882353 }, { "cid": 447029, "canonical_smiles": "CC(C)N=C(N)NO", "iupac_name": "1-hydroxy-2-propan-2-ylguanidine", "tanimoto_similarity": 0.02857142857142857 } ]
133	C13H25N5O	-1.74	-4.96584	5.537803929262816	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCC1CC2[C@H1]1C2CN(O)C(C)CC(C3)=C3 FDA Approved: False Molecular Formula: C13H25N5O Molecular Weight: 267.37699999999995 DiffDock Confidence: -1.74 GNINA Minimized Affinity: -4.96584 GNINA Scored Affinity: 13.15064 Adjusted Dock Score: 0.7523563636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.537803929262816 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5881915490466849 Epoxide Ring Present: False PAINS: False logP: 0.22240000000000015 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.28569935881333136 TPSA: 90.78 AMES: 0.9693773865699769 BBB Martins: 0.7561951756477356 Bioavailability Ma: 0.9567029714584351 Carcinogens Lagunin: 0.8596733450889588 ClinTox: 0.5273537576198578 Top Similarities: []
134	C14H21N2O	-1.46	-4.60512	5.512326472990858	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: CCC1=CC(CCC[NH1]1)[C@@H1][C@@H1]C2C[C@@H1]C=NO2 FDA Approved: False Molecular Formula: C14H21N2O Molecular Weight: 233.335 DiffDock Confidence: -1.46 GNINA Minimized Affinity: -4.60512 GNINA Scored Affinity: -0.79808 Adjusted Dock Score: 0.74996 Good Docking Quality: False Synthesis Accessibility Score: 5.512326472990858 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5872000783779809 Epoxide Ring Present: False PAINS: False logP: 2.6674700000000007 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.8096035436908323 TPSA: 33.620000000000005 AMES: 0.2251468524336815 BBB Martins: 0.8085703372955322 Bioavailability Ma: 0.8369210124015808 Carcinogens Lagunin: 0.15436572432518006 ClinTox: 0.09290830045938492 Top Similarities: []
135	C3H5N3O2	-0.82	-2.59183	4.544334903741492	Moderate	0.11428571428571428	False	False
AI Model: v3 @ 0.1 SMILES: N1CC=NN=O.C1=O FDA Approved: False Molecular Formula: C3H5N3O2 Molecular Weight: 115.09199999999998 DiffDock Confidence: -0.82 GNINA Minimized Affinity: -2.59183 GNINA Scored Affinity: -0.88493 Adjusted Dock Score: 0.6904468181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.544334903741492 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11428571428571428 Overall Score: 0.5871702911001169 Epoxide Ring Present: False PAINS: False logP: -0.5154000000000001 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.17598690517756121 TPSA: 70.89 AMES: 0.9993675470352172 BBB Martins: 0.9641039133071899 Bioavailability Ma: 0.9472095489501953 Carcinogens Lagunin: 0.945671820640564 ClinTox: 0.02387337792897597 Top Similarities: [ { "cid": 4020482, "canonical_smiles": "COC(=O)CN=[N+]=[N-]", "iupac_name": "methyl 2-azidoacetate", "tanimoto_similarity": 0.11428571428571428 }, { "cid": 155604, "canonical_smiles": "C(CN=[N+]=[N-])C(=O)O", "iupac_name": "3-azidopropanoic acid", "tanimoto_similarity": 0.08823529411764706 }, { "cid": 19702, "canonical_smiles": "C1CN(C(=O)N1)N=O", "iupac_name": "1-nitrosoimidazolidin-2-one", "tanimoto_similarity": 0.08571428571428572 } ]
136	C9H19N3O	-1.84	-3.99147	4.165088410389897	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)CCC1C[C@H1]1CCCC=O FDA Approved: False Molecular Formula: C9H19N3O Molecular Weight: 185.27099999999996 DiffDock Confidence: -1.84 GNINA Minimized Affinity: -3.99147 GNINA Scored Affinity: 4.56482 Adjusted Dock Score: 0.7030668181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.165088410389897 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5866581338095174 Epoxide Ring Present: False PAINS: False logP: 0.43119999999999936 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2610069545995174 TPSA: 72.35 AMES: 0.8271113932132721 BBB Martins: 0.7512347579002381 Bioavailability Ma: 0.9404943823814392 Carcinogens Lagunin: 0.833708381652832 ClinTox: 0.23298444263637066 Top Similarities: []
137	C3H6N2O	-1.32	-3.12274	4.5250805482861605	Moderate	0.1111111111111111	False	False
AI Model: v3 @ 0.7 SMILES: NCC=NC=O FDA Approved: False Molecular Formula: C3H6N2O Molecular Weight: 86.09399999999998 DiffDock Confidence: -1.32 GNINA Minimized Affinity: -3.12274 GNINA Scored Affinity: -1.52731 Adjusted Dock Score: 0.6895790909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.5250805482861605 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1111111111111111 Overall Score: 0.5865579524623278 Epoxide Ring Present: False PAINS: False logP: -0.8277000000000001 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3520700178666684 TPSA: 55.449999999999996 AMES: 0.6662720203399658 BBB Martins: 0.9558210134506225 Bioavailability Ma: 0.8931419253349304 Carcinogens Lagunin: 0.470119571685791 ClinTox: 0.03186261928640306 Top Similarities: [ { "cid": 20678, "canonical_smiles": "CN(C=C)N=O", "iupac_name": "N-ethenyl-N-methylnitrous amide", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 27135, "canonical_smiles": "C1CN(C1)N=O", "iupac_name": "1-nitrosoazetidine", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 10125048, "canonical_smiles": "C1C(N1)C(=O)N", "iupac_name": "aziridine-2-carboxamide", "tanimoto_similarity": 0.07142857142857142 } ]
138	C8H17N3	-1.22	-3.14458	4.005063413220307	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NCC=NCN=C(CCC)C FDA Approved: False Molecular Formula: C8H17N3 Molecular Weight: 155.245 DiffDock Confidence: -1.22 GNINA Minimized Affinity: -3.14458 GNINA Scored Affinity: -1.08319 Adjusted Dock Score: 0.6955718181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.005063413220307 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5853424948577306 Epoxide Ring Present: False PAINS: False logP: 1.2343999999999997 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.596431876994239 TPSA: 50.739999999999995 AMES: 0.29590044021606443 BBB Martins: 0.9152230262756348 Bioavailability Ma: 0.9040639758110046 Carcinogens Lagunin: 0.4498761475086212 ClinTox: 0.145124320872128 Top Similarities: []
139	C8H18N2O4-2	-1.51	-4.28967	5.138106270150399	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCCC1CNC(C)[O-1].C1(O)CO[O-1] FDA Approved: False Molecular Formula: C8H18N2O4-2 Molecular Weight: 206.242 DiffDock Confidence: -1.51 GNINA Minimized Affinity: -4.28967 GNINA Scored Affinity: 1.97838 Adjusted Dock Score: 0.7331213636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.138106270150399 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5845709692491832 Epoxide Ring Present: False PAINS: False logP: -3.099899999999997 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.22009860705246806 TPSA: 113.63000000000001 AMES: 0.11298325676470995 BBB Martins: 0.2863236516714096 Bioavailability Ma: 0.9122676968574523 Carcinogens Lagunin: 0.3543249279260635 ClinTox: 0.023610708443447946 Top Similarities: []
140	C12H18N4O2	-2.28	-5.29547	5.365201947832737	Moderate	0.0	False	True
AI Model: v1 @ 0.1 SMILES: NN=NC=NCC1CC2[C@H1]1C2CC(=O)CCC=O FDA Approved: False Molecular Formula: C12H18N4O2 Molecular Weight: 250.30199999999996 DiffDock Confidence: -2.28 GNINA Minimized Affinity: -5.29547 GNINA Scored Affinity: -2.19246 Adjusted Dock Score: 0.7403395454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.365201947832737 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5842162168158382 Epoxide Ring Present: False PAINS: True logP: 1.1609999999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.17467703712557725 TPSA: 97.23999999999998 AMES: 0.9651475071907043 BBB Martins: 0.7985733628273011 Bioavailability Ma: 0.9476176142692566 Carcinogens Lagunin: 0.28267579078674315 ClinTox: 0.2435467928647995 Top Similarities: []
141	C4H8N3O2+	-0.22	-3.20149	5.598300007225557	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: [NH3+1]CC1=CC=NN(O)O1 FDA Approved: False Molecular Formula: C4H8N3O2+ Molecular Weight: 130.127 DiffDock Confidence: -0.22 GNINA Minimized Affinity: -3.20149 GNINA Scored Affinity: -2.20487 Adjusted Dock Score: 0.7481586363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.598300007225557 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5841186690313512 Epoxide Ring Present: False PAINS: False logP: -1.2656 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4647307215368293 TPSA: 72.7 AMES: 0.5905536979436874 BBB Martins: 0.7822080850601196 Bioavailability Ma: 0.6581560671329498 Carcinogens Lagunin: 0.16851879842579365 ClinTox: 0.003484873106935993 Top Similarities: []
142	C6H16N8O5	-1.46	-4.80652	5.925416117007978	Moderate	0.0	False	False
AI Model: v2 @ 0.1 SMILES: NNN1NN(NCC[NH1]1)[C@@H1][C@@H1]OO[C@@H1](OC)ON=O FDA Approved: False Molecular Formula: C6H16N8O5 Molecular Weight: 280.245 DiffDock Confidence: -1.46 GNINA Minimized Affinity: -4.80652 GNINA Scored Affinity: -2.41725 Adjusted Dock Score: 0.7591145454545454 Good Docking Quality: True Synthesis Accessibility Score: 5.925416117007978 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5839707630563884 Epoxide Ring Present: False PAINS: False logP: -2.6891199999999955 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.07475061113672272 TPSA: 146.97000000000003 AMES: 0.9999071836471558 BBB Martins: 0.48652329593896865 Bioavailability Ma: 0.989348828792572 Carcinogens Lagunin: 0.8650510847568512 ClinTox: 0.30772168589755894 Top Similarities: []
143	C10H18N3O3+	-0.74	-4.56637	7.202706094541314	Difficult	0.078125	True	False
AI Model: v2 @ 0.7 SMILES: C1N2N[C@H1]C(CC[NH3+1])[C@@H1]OO[C@@H1](O3)C23CC1 FDA Approved: False Molecular Formula: C10H18N3O3+ Molecular Weight: 228.27199999999996 DiffDock Confidence: -0.74 GNINA Minimized Affinity: -4.56637 GNINA Scored Affinity: -3.38645 Adjusted Dock Score: 0.7841986363636363 Good Docking Quality: False Synthesis Accessibility Score: 7.202706094541314 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.078125 Overall Score: 0.5836099504243344 Epoxide Ring Present: True PAINS: False logP: -0.8270199999999988 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.47665024457610916 TPSA: 73.9 AMES: 0.9221916437149048 BBB Martins: 0.4164052240550518 Bioavailability Ma: 0.9027693629264831 Carcinogens Lagunin: 0.2699607893824577 ClinTox: 0.019313032901845873 Top Similarities: [ { "cid": 22293918, "canonical_smiles": "CC(=O)NC(CN1CCN(CC1)C)C(=O)[O-]", "iupac_name": "2-acetamido-3-(4-methylpiperazin-1-yl)propanoate", "tanimoto_similarity": 0.078125 }, { "cid": 6711654, "canonical_smiles": "C1CCC(=[N+]2CCOCC2)C(C1)N(N=O)O", "iupac_name": "N-hydroxy-N-(2-morpholin-4-ium-4-ylidenecyclohexyl)nitrous amide", "tanimoto_similarity": 0.07352941176470588 }, { "cid": 58954711, "canonical_smiles": "C[N+](C)(C)CCN1C=C(C(=O)N1)C(=O)OC", "iupac_name": "2-(4-methoxycarbonyl-5-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium", "tanimoto_similarity": 0.057971014492753624 } ]
144	C3H8N4O2	-0.49	-2.98416	5.240837474681177	Moderate	0.044444444444444446	False	True
AI Model: v2 @ 1.0 SMILES: C1NCN(N=NOC)O1 FDA Approved: False Molecular Formula: C3H8N4O2 Molecular Weight: 132.123 DiffDock Confidence: -0.49 GNINA Minimized Affinity: -2.98416 GNINA Scored Affinity: 0.62278 Adjusted Dock Score: 0.72478 Good Docking Quality: False Synthesis Accessibility Score: 5.240837474681177 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.044444444444444446 Overall Score: 0.5835328338959739 Epoxide Ring Present: False PAINS: True logP: -0.33320000000000016 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.41244822611503795 TPSA: 58.45 AMES: 0.9994847536087036 BBB Martins: 0.966160249710083 Bioavailability Ma: 0.9934018373489379 Carcinogens Lagunin: 0.5282518237829208 ClinTox: 0.020930308708921076 Top Similarities: [ { "cid": 38236, "canonical_smiles": "CCN=C(N)N[N+](=O)[O-]", "iupac_name": "2-ethyl-1-nitroguanidine", "tanimoto_similarity": 0.044444444444444446 }, { "cid": 135515028, "canonical_smiles": "CCNC(=N[N+](=O)[O-])N", "iupac_name": "1-ethyl-2-nitroguanidine", "tanimoto_similarity": 0.044444444444444446 }, { "cid": 10219450, "canonical_smiles": "C(C(=O)O)NN=C(N)N", "iupac_name": "2-[2-(diaminomethylidene)hydrazinyl]acetic acid", "tanimoto_similarity": 0.023809523809523808 } ]
145	C5H14N6	-1.88	-3.96925	4.98455269361733	Moderate	0.1111111111111111	False	False
AI Model: v2 @ 0.1 SMILES: CNNNN[C@@H1]=NCCC=[NH1] FDA Approved: False Molecular Formula: C5H14N6 Molecular Weight: 158.209 DiffDock Confidence: -1.88 GNINA Minimized Affinity: -3.96925 GNINA Scored Affinity: 8.48802 Adjusted Dock Score: 0.7000568181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.98455269361733 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1111111111111111 Overall Score: 0.5831579830711301 Epoxide Ring Present: False PAINS: False logP: -1.2124299999999988 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1392126949807885 TPSA: 84.33 AMES: 0.9838170051574707 BBB Martins: 0.377691388130188 Bioavailability Ma: 0.9547718286514282 Carcinogens Lagunin: 0.9566113352775574 ClinTox: 0.13654027166776359 Top Similarities: [ { "cid": 11298116, "canonical_smiles": "CN(C)C(=N)N(C)C.N=[N+]=[N-]", "iupac_name": null, "tanimoto_similarity": 0.1111111111111111 }, { "cid": 359664, "canonical_smiles": "CN=NNCCCNN=NC", "iupac_name": "N,N'-bis(methyldiazenyl)propane-1,3-diamine", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 6453661, "canonical_smiles": "C(CN=C(N)N)CN=C(N)N", "iupac_name": "2-[3-(diaminomethylideneamino)propyl]guanidine", "tanimoto_similarity": 0.08571428571428572 } ]
146	C6H16N4+	-0.8	-3.31051	5.726798078620513	Moderate	0.11627906976744186	False	False
AI Model: v1 @ 1.0 SMILES: NN(C)NCCC1C[C@H1][NH2+1]1 FDA Approved: False Molecular Formula: C6H16N4+ Molecular Weight: 144.22199999999998 DiffDock Confidence: -0.8 GNINA Minimized Affinity: -3.31051 GNINA Scored Affinity: -1.50779 Adjusted Dock Score: 0.7241140909090911 Good Docking Quality: False Synthesis Accessibility Score: 5.726798078620513 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11627906976744186 Overall Score: 0.5830760622533474 Epoxide Ring Present: False PAINS: False logP: -1.815909999999998 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.32166398194018275 TPSA: 57.9 AMES: 0.7491384208202362 BBB Martins: 0.33789495229721067 Bioavailability Ma: 0.8149635434150696 Carcinogens Lagunin: 0.7150981068611145 ClinTox: 0.003602008665755818 Top Similarities: [ { "cid": 196509, "canonical_smiles": "CN=C(N)NCCCCN", "iupac_name": "1-(4-aminobutyl)-2-methylguanidine", "tanimoto_similarity": 0.11627906976744186 }, { "cid": 6442388, "canonical_smiles": "CC(C)(N)N=NC(C)(C)N", "iupac_name": "2-[(E)-2-aminopropan-2-yldiazenyl]propan-2-amine", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 179514, "canonical_smiles": "CC(C)(N)N=NC(C)(C)N", "iupac_name": "2-(2-aminopropan-2-yldiazenyl)propan-2-amine", "tanimoto_similarity": 0.09090909090909091 } ]
147	C13H19N6O4P	-1.5	-5.34186	7.266486247517324	Difficult	0.09574468085106383	False	False
AI Model: v2 @ 1.0 SMILES: N12CCN2N=NCCC[C@@H1][C@@H1]1O[C@@H1][C@H1]OO[C@@H1]OC3C=NPC=N3 FDA Approved: False Molecular Formula: C13H19N6O4P Molecular Weight: 354.307 DiffDock Confidence: -1.5 GNINA Minimized Affinity: -5.34186 GNINA Scored Affinity: 1.84642 Adjusted Dock Score: 0.7814481818181818 Good Docking Quality: True Synthesis Accessibility Score: 7.266486247517324 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.09574468085106383 Overall Score: 0.5830477703646483 Epoxide Ring Present: False PAINS: False logP: 1.6669599999999998 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.2848731570181512 TPSA: 92.84 AMES: 0.9729180932044983 BBB Martins: 0.6293253421783447 Bioavailability Ma: 0.9393726468086243 Carcinogens Lagunin: 0.26263420656323433 ClinTox: 0.5484050154685974 Top Similarities: [ { "cid": 72672424, "canonical_smiles": "C1=NC(=O)C2C(=N1)N(C=N2)CCN(CCCC#N)CCP(=O)(O)O", "iupac_name": "2-[3-cyanopropyl-[2-(6-oxo-5H-purin-9-yl)ethyl]amino]ethylphosphonic acid", "tanimoto_similarity": 0.09574468085106383 }, { "cid": 9903226, "canonical_smiles": "C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)CC4(CC4)OCP(=O)(O)O", "iupac_name": "[1-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid", "tanimoto_similarity": 0.07216494845360824 }, { "cid": 11394085, "canonical_smiles": "C=C(CN1C=NC2=C(N=C(N=C21)N)NC3CC3)COCP(=O)(O)O", "iupac_name": "2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]prop-2-enoxymethylphosphonic acid", "tanimoto_similarity": 0.06060606060606061 } ]
148	C3H13N7O	-1.63	-3.8226	4.905294629101201	Moderate	0.07142857142857142	False	False
AI Model: v4 @ 0.4 SMILES: CNNNNNNCNC=O FDA Approved: False Molecular Formula: C3H13N7O Molecular Weight: 163.185 DiffDock Confidence: -1.63 GNINA Minimized Affinity: -3.8226 GNINA Scored Affinity: 9.11021 Adjusted Dock Score: 0.705890909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.905294629101201 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07142857142857142 Overall Score: 0.5827590515322387 Epoxide Ring Present: False PAINS: False logP: -3.5676999999999985 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.08596175477823571 TPSA: 101.28 AMES: 0.9970166325569153 BBB Martins: 0.35954304188489916 Bioavailability Ma: 0.9586633443832397 Carcinogens Lagunin: 0.9873621344566346 ClinTox: 0.02721696861972305 Top Similarities: [ { "cid": 89965581, "canonical_smiles": "CNC(NC(NN)N=NN)O", "iupac_name": "[[(aminodiazenyl)-hydrazinylmethyl]amino]-(methylamino)methanol", "tanimoto_similarity": 0.07142857142857142 }, { "cid": 117782219, "canonical_smiles": "C1(NC(NC(N1)O)NN)NN", "iupac_name": "4,6-dihydrazinyl-1,3,5-triazinan-2-ol", "tanimoto_similarity": 0.027777777777777776 } ]
149	C18H33N5OS	-3.05	-4.47076	4.804500600783066	Moderate	0.2345679012345679	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NCCCC[C@H1]1CCC=CC(=O)CCCCC(C)[NH1]C=2S=C=2 FDA Approved: False Molecular Formula: C18H33N5OS Molecular Weight: 367.56300000000005 DiffDock Confidence: -3.05 GNINA Minimized Affinity: -4.47076 GNINA Scored Affinity: 11.00893 Adjusted Dock Score: 0.6643527272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.804500600783066 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.2345679012345679 Overall Score: 0.5824700001172788 Epoxide Ring Present: False PAINS: False logP: 1.8893999999999993 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1261240893070922 TPSA: 82.42 AMES: 0.9622495174407959 BBB Martins: 0.34726494252681733 Bioavailability Ma: 0.7438995957374572 Carcinogens Lagunin: 0.6867242217063904 ClinTox: 0.5567649841308594 Top Similarities: [ { "cid": 13203375, "canonical_smiles": "CN1C(=NN=N1)SCCCC(=O)NC2CCCCCCCCCCC2", "iupac_name": "N-cyclododecyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide", "tanimoto_similarity": 0.2345679012345679 }, { "cid": 12818565, "canonical_smiles": "CCCCCCN(C1CCCCC1)C(=O)CCCSC2=NN=NN2C", "iupac_name": "N-cyclohexyl-N-hexyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide", "tanimoto_similarity": 0.17582417582417584 }, { "cid": 11233964, "canonical_smiles": "CN1CCCCC1C2=NN=C(N2CCN3CCCCC3)SCCOC", "iupac_name": "2-[5-(2-methoxyethylsulfanyl)-4-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine", "tanimoto_similarity": 0.14606741573033707 } ]
150	C3H15N9O	-1.47	-4.14369	5.106288398657474	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCNNNNNNCNN=O FDA Approved: False Molecular Formula: C3H15N9O Molecular Weight: 193.215 DiffDock Confidence: -1.47 GNINA Minimized Affinity: -4.14369 GNINA Scored Affinity: 1.35182 Adjusted Dock Score: 0.728485909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.106288398657474 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5822649876055914 Epoxide Ring Present: False PAINS: False logP: -3.4955999999999987 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.07715534473945991 TPSA: 125.66999999999999 AMES: 0.9998831033706665 BBB Martins: 0.2452265528962016 Bioavailability Ma: 0.9776489496231079 Carcinogens Lagunin: 0.9990599751472473 ClinTox: 0.019727903093371423 Top Similarities: []
151	C5H10N4O	-0.77	-3.14701	4.810484751290898	Moderate	0.0	False	True
AI Model: v2 @ 1.0 SMILES: CNN=NC=NCCC=O FDA Approved: False Molecular Formula: C5H10N4O Molecular Weight: 142.162 DiffDock Confidence: -0.77 GNINA Minimized Affinity: -3.14701 GNINA Scored Affinity: 1.07645 Adjusted Dock Score: 0.7181822727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.810484751290898 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5821410383551517 Epoxide Ring Present: False PAINS: True logP: 0.1902999999999999 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.14859671277150194 TPSA: 66.18 AMES: 0.9882556796073914 BBB Martins: 0.800924825668335 Bioavailability Ma: 0.9380637288093567 Carcinogens Lagunin: 0.768222165107727 ClinTox: 0.041374263167381284 Top Similarities: []
152	C6H16N5	-1.49	-3.50776	4.704208276743879	Moderate	0.06818181818181818	False	False
AI Model: v2 @ 0.1 SMILES: CNCNN[C@@H1]NCCC=[NH1] FDA Approved: False Molecular Formula: C6H16N5 Molecular Weight: 158.229 DiffDock Confidence: -1.49 GNINA Minimized Affinity: -3.50776 GNINA Scored Affinity: -0.86511 Adjusted Dock Score: 0.6985800000000001 Good Docking Quality: False Synthesis Accessibility Score: 4.704208276743879 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06818181818181818 Overall Score: 0.5819885332440755 Epoxide Ring Present: False PAINS: False logP: -0.9939399999999987 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.13602098580609956 TPSA: 71.97 AMES: 0.9755889534950256 BBB Martins: 0.3407090179622173 Bioavailability Ma: 0.9236808896064759 Carcinogens Lagunin: 0.9629657387733459 ClinTox: 0.06046596900559962 Top Similarities: [ { "cid": 17872119, "canonical_smiles": "CC1=[N+](CCN1)C.C(=N)(N)N", "iupac_name": "2,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium;guanidine", "tanimoto_similarity": 0.06818181818181818 }, { "cid": 140927133, "canonical_smiles": "CCNC(=[NH+]CC)N=C(N)N", "iupac_name": "[(diaminomethylideneamino)-(ethylamino)methylidene]-ethylazanium", "tanimoto_similarity": 0.06818181818181818 }, { "cid": 140927142, "canonical_smiles": "CC[N+](=C(N)N=C(N)N)CC", "iupac_name": "[amino-(diaminomethylideneamino)methylidene]-diethylazanium", "tanimoto_similarity": 0.05 } ]
153	C7H16N6O	-1.83	-4.44432	5.548968003469659	Moderate	0.08163265306122448	False	False
AI Model: v2 @ 0.4 SMILES: C1NCNN(NC=[NH1])C[C@@H1](C)C1N=O FDA Approved: False Molecular Formula: C7H16N6O Molecular Weight: 200.24599999999998 DiffDock Confidence: -1.83 GNINA Minimized Affinity: -4.44432 GNINA Scored Affinity: 7.60786 Adjusted Dock Score: 0.7241509090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.548968003469659 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08163265306122448 Overall Score: 0.5818548110133933 Epoxide Ring Present: False PAINS: False logP: -0.7635299999999985 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2727943017993848 TPSA: 92.60999999999999 AMES: 0.9986424207687378 BBB Martins: 0.3593213677406311 Bioavailability Ma: 0.9591296792030335 Carcinogens Lagunin: 0.9421818852424622 ClinTox: 0.20004781633615493 Top Similarities: [ { "cid": 68939929, "canonical_smiles": "C1CNC(N1)N(C2NCCN2)C(=O)N", "iupac_name": "1,1-di(imidazolidin-2-yl)urea", "tanimoto_similarity": 0.08163265306122448 }, { "cid": 129660668, "canonical_smiles": "CCN(CC)C1=NC(=NC(=N1)N)N.O", "iupac_name": "2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine;hydrate", "tanimoto_similarity": 0.038461538461538464 }, { "cid": 22177331, "canonical_smiles": "CCOCC.C1(=NC(=NC(=N1)N)N)N", "iupac_name": "ethoxyethane;1,3,5-triazine-2,4,6-triamine", "tanimoto_similarity": 0.02040816326530612 } ]
154	C5H10N3O-	-0.79	-3.0636	5.191519385837223	Moderate	0.075	False	False
AI Model: v3 @ 0.7 SMILES: NCC1=NNCC1C[O-1] FDA Approved: False Molecular Formula: C5H10N3O- Molecular Weight: 128.15499999999997 DiffDock Confidence: -0.79 GNINA Minimized Affinity: -3.0636 GNINA Scored Affinity: -1.63737 Adjusted Dock Score: 0.7133909090909092 Good Docking Quality: False Synthesis Accessibility Score: 5.191519385837223 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.075 Overall Score: 0.5818092156682638 Epoxide Ring Present: False PAINS: False logP: -2.1191999999999984 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.44633212286773494 TPSA: 73.47 AMES: 0.9164416074752808 BBB Martins: 0.48526599407196047 Bioavailability Ma: 0.9493781089782715 Carcinogens Lagunin: 0.7333254814147949 ClinTox: 0.024495902191847562 Top Similarities: [ { "cid": 18726737, "canonical_smiles": "CC1=NN=C([NH+]1C)CO", "iupac_name": "(4,5-dimethyl-4H-1,2,4-triazol-4-ium-3-yl)methanol", "tanimoto_similarity": 0.075 }, { "cid": 134949984, "canonical_smiles": "CN1C(=O)C[N+](=C1N)C", "iupac_name": "2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one", "tanimoto_similarity": 0.07317073170731707 }, { "cid": 199858, "canonical_smiles": "CC(C)[N+]1=NOC(=C1)N", "iupac_name": "3-propan-2-yloxadiazol-3-ium-5-amine", "tanimoto_similarity": 0.07142857142857142 } ]
155	C4H7N3O2	-1.76	-3.80275	5.357104155067992	Moderate	0.16216216216216217	False	False
AI Model: v3 @ 0.1 SMILES: NC1C=NCN=O.C1=O FDA Approved: False Molecular Formula: C4H7N3O2 Molecular Weight: 129.119 DiffDock Confidence: -1.76 GNINA Minimized Affinity: -3.80275 GNINA Scored Affinity: 16.26358 Adjusted Dock Score: 0.6984886363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.357104155067992 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16216216216216217 Overall Score: 0.5815174011813993 Epoxide Ring Present: False PAINS: False logP: -0.6927000000000001 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.30936965182596066 TPSA: 84.88 AMES: 0.9946842312812805 BBB Martins: 0.7012702345848083 Bioavailability Ma: 0.9288331866264343 Carcinogens Lagunin: 0.924876356124878 ClinTox: 0.16578826494514942 Top Similarities: [ { "cid": 96019, "canonical_smiles": "C=CCN(C(=O)N)N=O", "iupac_name": "1-nitroso-1-prop-2-enylurea", "tanimoto_similarity": 0.16216216216216217 }, { "cid": 69480, "canonical_smiles": "CCOC(=O)CN=[N+]=[N-]", "iupac_name": "ethyl 2-azidoacetate", "tanimoto_similarity": 0.13157894736842105 }, { "cid": 3014763, "canonical_smiles": "C1CNC(=C[N+](=O)[O-])N1", "iupac_name": "2-(nitromethylidene)imidazolidine", "tanimoto_similarity": 0.05263157894736842 } ]
156	C9H18N6O5P	-2.48	-6.07349	6.932967969666672	Difficult	0.10227272727272728	False	False
AI Model: v2 @ 0.4 SMILES: C1NNNN(NCC=O)[C@@H1][C@H1]2OO[C@@H1]2OCONPC=C1 FDA Approved: False Molecular Formula: C9H18N6O5P Molecular Weight: 321.25399999999996 DiffDock Confidence: -2.48 GNINA Minimized Affinity: -6.07349 GNINA Scored Affinity: 19.15985 Adjusted Dock Score: 0.7657040909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.932967969666672 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.10227272727272728 Overall Score: 0.5812048355225589 Epoxide Ring Present: False PAINS: False logP: -2.059909999999996 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.2243018846680935 TPSA: 117.38000000000002 AMES: 0.9924886226654053 BBB Martins: 0.39501453302800654 Bioavailability Ma: 0.9356376647949218 Carcinogens Lagunin: 0.6367611229419708 ClinTox: 0.2790483500808477 Top Similarities: [ { "cid": 143605601, "canonical_smiles": "C1CC(OC1[NH2+]C2=NC=NC(=C2NN)N)OCP(=O)(O)O", "iupac_name": "(6-amino-5-hydrazinylpyrimidin-4-yl)-[(2R,5R)-5-(phosphonomethoxy)oxolan-2-yl]azanium", "tanimoto_similarity": 0.10227272727272728 } ]
157	C11H23N3O	-2.33	-4.41668	4.2631621499484496	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)C1CCC[C@H1]1CCCC(C)C=O FDA Approved: False Molecular Formula: C11H23N3O Molecular Weight: 213.32499999999996 DiffDock Confidence: -2.33 GNINA Minimized Affinity: -4.41668 GNINA Scored Affinity: -2.08198 Adjusted Dock Score: 0.6978945454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.2631621499484496 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5811167401021557 Epoxide Ring Present: False PAINS: False logP: 1.209799999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.39501712761371865 TPSA: 72.35 AMES: 0.6946995496749878 BBB Martins: 0.7311464369297027 Bioavailability Ma: 0.9650691270828247 Carcinogens Lagunin: 0.7830663681030273 ClinTox: 0.40188140571117403 Top Similarities: []
158	CH7N5	-0.9	-3.2208	5.336006509824622	Moderate	0.08333333333333333	False	True
AI Model: v2 @ 1.0 SMILES: CNNNN=N FDA Approved: False Molecular Formula: CH7N5 Molecular Weight: 89.102 DiffDock Confidence: -0.9 GNINA Minimized Affinity: -3.2208 GNINA Scored Affinity: 1.6484 Adjusted Dock Score: 0.7150363636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.336006509824622 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08333333333333333 Overall Score: 0.5809179361453114 Epoxide Ring Present: False PAINS: True logP: -0.8390299999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.20683760291556233 TPSA: 72.3 AMES: 0.9989464044570923 BBB Martins: 0.44808088839054105 Bioavailability Ma: 0.973012113571167 Carcinogens Lagunin: 0.975826108455658 ClinTox: 0.06939123121410376 Top Similarities: [ { "cid": 15839093, "canonical_smiles": "C(=NNN)(N)N", "iupac_name": "2-hydrazinylguanidine", "tanimoto_similarity": 0.08333333333333333 }, { "cid": 9566042, "canonical_smiles": "C(=NN)(N)NN", "iupac_name": "1,2-diaminoguanidine", "tanimoto_similarity": 0.08 }, { "cid": 170039, "canonical_smiles": "C(=NN)(N)NN", "iupac_name": "1,2-diaminoguanidine", "tanimoto_similarity": 0.08 } ]
159	C20H35N7O2PS	-2.22	-6.39847	7.074319914638089	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N12C(N)NCCOC[C@H1]1CCC3=CC3CCCNNCC(C)S=C=C=C=C(N[NH1])P2O FDA Approved: False Molecular Formula: C20H35N7O2PS Molecular Weight: 468.5880000000001 DiffDock Confidence: -2.22 GNINA Minimized Affinity: -6.39847 GNINA Scored Affinity: 13.24573 Adjusted Dock Score: 0.793475909090909 Good Docking Quality: False Synthesis Accessibility Score: 7.074319914638089 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5807744539171333 Epoxide Ring Present: False PAINS: False logP: 0.24190000000000317 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.07278784355419446 TPSA: 130.64 AMES: 0.8516059279441833 BBB Martins: 0.2047855906188488 Bioavailability Ma: 0.6511300563812256 Carcinogens Lagunin: 0.2733081877231598 ClinTox: 0.6288944125175476 Top Similarities: []
160	C7H14N3O	-1.7	-3.28008	4.49225939336919	Moderate	0.11627906976744186	False	False
AI Model: v2 @ 0.7 SMILES: CNC[C@H1]NC=NCCC=O FDA Approved: False Molecular Formula: C7H14N3O Molecular Weight: 156.209 DiffDock Confidence: -1.7 GNINA Minimized Affinity: -3.28008 GNINA Scored Affinity: -2.11325 Adjusted Dock Score: 0.6777309090909092 Good Docking Quality: False Synthesis Accessibility Score: 4.49225939336919 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11627906976744186 Overall Score: 0.5803611870771141 Epoxide Ring Present: False PAINS: False logP: -0.4255099999999996 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2275877197660748 TPSA: 53.49 AMES: 0.7771652221679688 BBB Martins: 0.35085791945457456 Bioavailability Ma: 0.9027174353599549 Carcinogens Lagunin: 0.7059356570243835 ClinTox: 0.07365868277847767 Top Similarities: [ { "cid": 19380799, "canonical_smiles": "CC[N+]1(CCOCC1)N=C=N", "iupac_name": null, "tanimoto_similarity": 0.11627906976744186 }, { "cid": 6422627, "canonical_smiles": "CC1(C(=NC([N+]1=O)(C)C)N)C", "iupac_name": "2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-amine", "tanimoto_similarity": 0.07317073170731707 }, { "cid": 54453513, "canonical_smiles": "C[N+](C)(C)CC1=CNC(=O)N1", "iupac_name": "trimethyl-[(2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium", "tanimoto_similarity": 0.06666666666666667 } ]
161	C17H30N3O	-2.38	-4.42624	4.907731505578753	Moderate	0.09859154929577464	False	False
AI Model: v1 @ 1.0 SMILES: N1[C@H1]CCN(C)CCCC1CCCC=CC=CC(N)C=O FDA Approved: False Molecular Formula: C17H30N3O Molecular Weight: 292.44700000000006 DiffDock Confidence: -2.38 GNINA Minimized Affinity: -4.42624 GNINA Scored Affinity: 0.57789 Adjusted Dock Score: 0.695829090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.907731505578753 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09859154929577464 Overall Score: 0.5802391635835252 Epoxide Ring Present: False PAINS: False logP: 2.03099 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.42814118060361417 TPSA: 58.36 AMES: 0.6660024166107178 BBB Martins: 0.5026859521865845 Bioavailability Ma: 0.7368993163108826 Carcinogens Lagunin: 0.43009125888347627 ClinTox: 0.4357437312602997 Top Similarities: [ { "cid": 19994458, "canonical_smiles": "C1CCC(CC1)N=C=[N+](C2CCCCC2)N3CCOCC3", "iupac_name": null, "tanimoto_similarity": 0.09859154929577464 }, { "cid": 28786562, "canonical_smiles": "C1C[NH2+]CCC1CNC(=O)NC23CC4CC(C2)CC(C4)C3", "iupac_name": "1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 20758280, "canonical_smiles": "CCCCCCCCCCCC1=[N+](C=CN1O)CCC#N", "iupac_name": "3-(3-hydroxy-2-undecylimidazol-1-ium-1-yl)propanenitrile", "tanimoto_similarity": 0.0641025641025641 } ]
162	C8H24N8O	-2.83	-4.61354	4.352674274148249	Moderate	0.07692307692307693	False	False
AI Model: v4 @ 0.1 SMILES: CNNCNNNCCCCNN(C)NC=O FDA Approved: False Molecular Formula: C8H24N8O Molecular Weight: 248.335 DiffDock Confidence: -2.83 GNINA Minimized Affinity: -4.61354 GNINA Scored Affinity: -1.99726 Adjusted Dock Score: 0.6818427272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.352674274148249 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07692307692307693 Overall Score: 0.5802323615068843 Epoxide Ring Present: False PAINS: False logP: -2.855699999999996 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.08082598571868035 TPSA: 104.51999999999998 AMES: 0.9806729793548584 BBB Martins: 0.5373819589614868 Bioavailability Ma: 0.9298000693321228 Carcinogens Lagunin: 0.9682798624038697 ClinTox: 0.1312598865479231 Top Similarities: [ { "cid": 161234339, "canonical_smiles": "CC(=NN)N.CC(=NNC)N.CC(=NOC)N", "iupac_name": "N'-aminoethanimidamide;N'-methoxyethanimidamide;N'-(methylamino)ethanimidamide", "tanimoto_similarity": 0.07692307692307693 } ]
163	C3H7N3O	-0.75	-2.427	4.861806582475495	Moderate	0.12903225806451613	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NCN=O FDA Approved: False Molecular Formula: C3H7N3O Molecular Weight: 101.109 DiffDock Confidence: -0.75 GNINA Minimized Affinity: -2.427 GNINA Scored Affinity: -1.14498 Adjusted Dock Score: 0.6864545454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.861806582475495 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12903225806451613 Overall Score: 0.5797323692001211 Epoxide Ring Present: False PAINS: False logP: -0.2602 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3927701407218119 TPSA: 67.81 AMES: 0.9925717830657959 BBB Martins: 0.7447988569736481 Bioavailability Ma: 0.9257555961608886 Carcinogens Lagunin: 0.9120275259017945 ClinTox: 0.1222039096057415 Top Similarities: [ { "cid": 5365245, "canonical_smiles": "CC=NNC(=O)N", "iupac_name": "[(Z)-ethylideneamino]urea", "tanimoto_similarity": 0.12903225806451613 }, { "cid": 38263, "canonical_smiles": "CC(=O)N=C(N)N", "iupac_name": "N-(diaminomethylidene)acetamide", "tanimoto_similarity": 0.10714285714285714 }, { "cid": 81542, "canonical_smiles": "C1NCNC(=O)N1", "iupac_name": "1,3,5-triazinan-2-one", "tanimoto_similarity": 0.07142857142857142 } ]
164	C13H20N2O	-1.96	-4.87984	5.514095655183752	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N[C@H1]1CC=NCC2C3C[C@H1]3C2CC1CC=O FDA Approved: False Molecular Formula: C13H20N2O Molecular Weight: 220.31599999999997 DiffDock Confidence: -1.96 GNINA Minimized Affinity: -4.87984 GNINA Scored Affinity: -0.59033 Adjusted Dock Score: 0.7374472727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.514095655183752 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5790274904908661 Epoxide Ring Present: False PAINS: False logP: 1.2655999999999996 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.7123553251198929 TPSA: 55.449999999999996 AMES: 0.4086350455880165 BBB Martins: 0.8438702583312988 Bioavailability Ma: 0.9236774325370789 Carcinogens Lagunin: 0.03708748696371913 ClinTox: 0.15352830588817595 Top Similarities: []
165	C9H17N4O5	-2.18	-4.79083	5.536855591499271	Moderate	0.06666666666666667	False	False
AI Model: v2 @ 0.1 SMILES: C1NCNN(CCC=O)[C@@H1]CO[C@@H1]1OCON=O FDA Approved: False Molecular Formula: C9H17N4O5 Molecular Weight: 261.258 DiffDock Confidence: -2.18 GNINA Minimized Affinity: -4.79083 GNINA Scored Affinity: 0.847 Adjusted Dock Score: 0.7224013636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.536855591499271 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06666666666666667 Overall Score: 0.5787418732192082 Epoxide Ring Present: False PAINS: False logP: -0.8807099999999983 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.20018428510390826 TPSA: 101.49000000000001 AMES: 0.9972621440887451 BBB Martins: 0.5391049817204475 Bioavailability Ma: 0.9643393158912659 Carcinogens Lagunin: 0.8673302412033081 ClinTox: 0.3289448618888855 Top Similarities: [ { "cid": 143641300, "canonical_smiles": "CN(CC(=O)[OH2+])C(=N)N.C1CC(=O)NC1C(=O)O", "iupac_name": "[2-[carbamimidoyl(methyl)amino]acetyl]oxidanium;(2S)-5-oxopyrrolidine-2-carboxylic acid", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 89158395, "canonical_smiles": "C(COCCOCCOCCN=[N+]=[N-])NC(=O)[O-]", "iupac_name": "N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]carbamate", "tanimoto_similarity": 0.058823529411764705 }, { "cid": 24850611, "canonical_smiles": "CC(C1C(NC1=O)C(C)C(=O)[N+](C(=O)O)(N)N)O", "iupac_name": "diamino-carboxy-[2-[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]propanoyl]azanium", "tanimoto_similarity": 0.05555555555555555 } ]
166	C28H51N3	-3.49	-6.07764	5.92596516091216	Moderate	0.14457831325301204	False	False
AI Model: v1 @ 0.7 SMILES: N1[C@H1](N)CCCC[C@H1](CCCCC)C=CCC(N)C(C)C2C3CCCC4CC4CCC213 FDA Approved: False Molecular Formula: C28H51N3 Molecular Weight: 429.7370000000003 DiffDock Confidence: -3.49 GNINA Minimized Affinity: -6.07764 GNINA Scored Affinity: 6.94473 Adjusted Dock Score: 0.7153927272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.92596516091216 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14457831325301204 Overall Score: 0.5772261272505098 Epoxide Ring Present: False PAINS: False logP: 6.126000000000006 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.372101763693952 TPSA: 64.07 AMES: 0.22740842178463935 BBB Martins: 0.7852963447570801 Bioavailability Ma: 0.663959664106369 Carcinogens Lagunin: 0.14359143376350403 ClinTox: 0.16928114891052246 Top Similarities: [ { "cid": 21960294, "canonical_smiles": "CCCCCCCCCCCCCCCC(C1CCN(C1)C2=CC=C(C=C2)N)N(C)C", "iupac_name": "4-[3-[1-(dimethylamino)hexadecyl]pyrrolidin-1-yl]aniline", "tanimoto_similarity": 0.14457831325301204 }, { "cid": 23063885, "canonical_smiles": "CN(C)CCCCCCCCCCCCCCCCC1CCN(C1)C2=CC=C(C=C2)N", "iupac_name": "4-[3-[16-(dimethylamino)hexadecyl]pyrrolidin-1-yl]aniline", "tanimoto_similarity": 0.12048192771084337 }, { "cid": 18380754, "canonical_smiles": "CC(C)CCN(C1CCCN(C1)CC(CC(C)C)N)C2=CC=C(C=C2)CCC(C)(C)C", "iupac_name": "1-(2-amino-4-methylpentyl)-N-[4-(3,3-dimethylbutyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine", "tanimoto_similarity": 0.1134020618556701 } ]
167	C9H25N7O	-2.31	-3.56829	4.694712921990684	Moderate	0.2	False	False
AI Model: v4 @ 0.4 SMILES: CNNNCNNCCCNNC(C)CC=O FDA Approved: False Molecular Formula: C9H25N7O Molecular Weight: 247.347 DiffDock Confidence: -2.31 GNINA Minimized Affinity: -3.56829 GNINA Scored Affinity: -0.06736 Adjusted Dock Score: 0.6603313636363637 Good Docking Quality: False Synthesis Accessibility Score: 4.694712921990684 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.2 Overall Score: 0.5771106547638435 Epoxide Ring Present: False PAINS: False logP: -2.271499999999996 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.08463589794059154 TPSA: 101.28 AMES: 0.9776579141616821 BBB Martins: 0.23924197554588317 Bioavailability Ma: 0.9505453824996948 Carcinogens Lagunin: 0.9823689818382263 ClinTox: 0.09980503488332033 Top Similarities: [ { "cid": 144930316, "canonical_smiles": "CNCCNC(N)NCCNCCNC(=O)N", "iupac_name": "2-[2-[[amino-[2-(methylamino)ethylamino]methyl]amino]ethylamino]ethylurea", "tanimoto_similarity": 0.2 } ]
168	C24H46N5O4P	-3.23	-6.79811	6.30127960093651	Difficult	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N=1N(N)CCCC[C@H1]C[C@H1]CCOC2C3C(C)C(CNCCNCCOCCOC=4C)C=4.P2=1O3 FDA Approved: False Molecular Formula: C24H46N5O4P Molecular Weight: 499.63700000000034 DiffDock Confidence: -3.23 GNINA Minimized Affinity: -6.79811 GNINA Scored Affinity: -3.31331 Adjusted Dock Score: 0.7611413636363638 Good Docking Quality: False Synthesis Accessibility Score: 6.30127960093651 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5769356730094918 Epoxide Ring Present: False PAINS: False logP: 2.886180000000001 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.39383261162849814 TPSA: 102.60000000000001 AMES: 0.4032998740673065 BBB Martins: 0.11345008686184883 Bioavailability Ma: 0.7325103998184204 Carcinogens Lagunin: 0.2278902679681778 ClinTox: 0.4418789207935333 Top Similarities: []
169	C12H24N4OS+	-1.94	-4.14549	5.607106189218965	Moderate	0.1388888888888889	False	False
AI Model: v1 @ 1.0 SMILES: NC(N)(C)CC[C@H1][NH2+1]OC1CCCC=C1N=S=C FDA Approved: False Molecular Formula: C12H24N4OS+ Molecular Weight: 272.418 DiffDock Confidence: -1.94 GNINA Minimized Affinity: -4.14549 GNINA Scored Affinity: 1.15582 Adjusted Dock Score: 0.7050677272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.607106189218965 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1388888888888889 Overall Score: 0.5767472185224068 Epoxide Ring Present: False PAINS: False logP: 0.19158999999999993 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.26738811064899626 TPSA: 90.24000000000001 AMES: 0.6353073000907898 BBB Martins: 0.5114790499210358 Bioavailability Ma: 0.6632566809654236 Carcinogens Lagunin: 0.3600727617740631 ClinTox: 0.010198131576180458 Top Similarities: [ { "cid": 56843429, "canonical_smiles": "CCSC(=NN(C(=C)C)C(=O)NCC(C)(C)C)N", "iupac_name": "ethyl N'-[2,2-dimethylpropylcarbamoyl(prop-1-en-2-yl)amino]carbamimidothioate", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 7131336, "canonical_smiles": "CC(C)(C)NC(=O)CN1CCN(CC1)CC(=S)N", "iupac_name": "2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide", "tanimoto_similarity": 0.1044776119402985 }, { "cid": 58077545, "canonical_smiles": "CC(C(=O)N(C)C)NC(=S)NC1CCCCC1N", "iupac_name": "(2S)-2-[[(1R,2R)-2-aminocyclohexyl]carbamothioylamino]-N,N-dimethylpropanamide", "tanimoto_similarity": 0.08108108108108109 } ]
170	C16H31N3O2	-2.45	-4.30022	4.137145783491045	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NC(N)NCCCC[C@H1](C1CCC)C(C1)C(=O)CCC=O FDA Approved: False Molecular Formula: C16H31N3O2 Molecular Weight: 297.44300000000004 DiffDock Confidence: -2.45 GNINA Minimized Affinity: -4.30022 GNINA Scored Affinity: 15.63997 Adjusted Dock Score: 0.6866009090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.137145783491045 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5765762401648454 Epoxide Ring Present: False PAINS: False logP: 1.5478999999999983 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.28828196059517297 TPSA: 98.20999999999998 AMES: 0.7316297173500061 BBB Martins: 0.6542612433433532 Bioavailability Ma: 0.8791495203971863 Carcinogens Lagunin: 0.43772047758102417 ClinTox: 0.3222727417945862 Top Similarities: []
171	C16H33N6O5+	-1.95	-6.10877	7.321574994059134	Difficult	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N1CNCN(CCCC2[NH2+1]OCC)C=COOCC2(O)OCCCN3[NH1]C13 FDA Approved: False Molecular Formula: C16H33N6O5+ Molecular Weight: 389.47700000000015 DiffDock Confidence: -1.95 GNINA Minimized Affinity: -6.10877 GNINA Scored Affinity: -0.24829 Adjusted Dock Score: 0.7938077272727272 Good Docking Quality: False Synthesis Accessibility Score: 7.321574994059134 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5754955784148474 Epoxide Ring Present: False PAINS: False logP: -2.3079999999999927 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.2041967699530515 TPSA: 126.01000000000002 AMES: 0.9390921592712402 BBB Martins: 0.11903704032301902 Bioavailability Ma: 0.6982296347618103 Carcinogens Lagunin: 0.28211713284254075 ClinTox: 0.11055949181318284 Top Similarities: []
172	C9H23N5O	-2.77	-3.97908	4.238977653137909	Moderate	0.14	False	False
AI Model: v4 @ 0.7 SMILES: CCNN(CCCNCNC(C)N)C=O FDA Approved: False Molecular Formula: C9H23N5O Molecular Weight: 217.317 DiffDock Confidence: -2.77 GNINA Minimized Affinity: -3.97908 GNINA Scored Affinity: -1.90278 Adjusted Dock Score: 0.6560036363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.238977653137909 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14 Overall Score: 0.5754250824555213 Epoxide Ring Present: False PAINS: False logP: -1.1991999999999967 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.15989725916226427 TPSA: 82.41999999999999 AMES: 0.8710882544517518 BBB Martins: 0.5782989144325257 Bioavailability Ma: 0.9549217462539673 Carcinogens Lagunin: 0.924506664276123 ClinTox: 0.11500874161720276 Top Similarities: [ { "cid": 17930748, "canonical_smiles": "C(CC(C(=O)N)N(CCN)CCN)CN", "iupac_name": "5-amino-2-[bis(2-aminoethyl)amino]pentanamide", "tanimoto_similarity": 0.14 }, { "cid": 57017869, "canonical_smiles": "C(CCN)CC(CCC(N)NC(=O)N)N", "iupac_name": "1,4,8-triaminooctylurea", "tanimoto_similarity": 0.1346153846153846 }, { "cid": 22381196, "canonical_smiles": "CNCC(CNC)(CNC)CNC(=O)N", "iupac_name": "[3-(methylamino)-2,2-bis(methylaminomethyl)propyl]urea", "tanimoto_similarity": 0.125 } ]
173	C15H24N7O3	-1.26	-4.96126	7.668251996074798	Difficult	0.12631578947368421	False	False
AI Model: v2 @ 0.7 SMILES: CNCN(N(C1)[NH1][C@@H1]=2)C=2[C@@H1][C@@H1]CO[C@@H1]C=NC[C@@H1]3ONOC4[C@@H1]3C4[NH1]1 FDA Approved: False Molecular Formula: C15H24N7O3 Molecular Weight: 350.403 DiffDock Confidence: -1.26 GNINA Minimized Affinity: -4.96126 GNINA Scored Affinity: -0.48626 Adjusted Dock Score: 0.7761481818181817 Good Docking Quality: True Synthesis Accessibility Score: 7.668251996074798 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.12631578947368421 Overall Score: 0.5752603089123196 Epoxide Ring Present: False PAINS: False logP: -1.5376299999999954 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.47273034843966183 TPSA: 94.65 AMES: 0.8293717384338379 BBB Martins: 0.23727692514657975 Bioavailability Ma: 0.8838473081588745 Carcinogens Lagunin: 0.13618769012391568 ClinTox: 0.3150882820598781 Top Similarities: [ { "cid": 4558261, "canonical_smiles": "CCOC(=O)C1=C(N(N=N1)C2=NON=C2N)C[NH+](C)C3CCCCC3", "iupac_name": "[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethoxycarbonyltriazol-4-yl]methyl-cyclohexyl-methylazanium", "tanimoto_similarity": 0.12631578947368421 }, { "cid": 73327619, "canonical_smiles": "CN1C2=NC(=[N+]3CCCCCC3)N(C2C(=O)N(C1=O)C)CC(=O)NN", "iupac_name": "2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide", "tanimoto_similarity": 0.11827956989247312 }, { "cid": 4649374, "canonical_smiles": "CC(C)OC(=O)C1=C(N(N=N1)C2=NON=C2N)C[NH+]3CCCCCC3", "iupac_name": "propan-2-yl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ium-1-ylmethyl)triazole-4-carboxylate", "tanimoto_similarity": 0.10204081632653061 } ]
174	C5H12N2O	-1.76	-2.67808	3.0506118268184164	Easy	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CCCCNCN=O FDA Approved: False Molecular Formula: C5H12N2O Molecular Weight: 116.16399999999999 DiffDock Confidence: -1.76 GNINA Minimized Affinity: -2.67808 GNINA Scored Affinity: -1.86631 Adjusted Dock Score: 0.6473672727272727 Good Docking Quality: False Synthesis Accessibility Score: 3.0506118268184164 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5752195755656513 Epoxide Ring Present: False PAINS: False logP: 1.0999999999999999 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.4313768289439459 TPSA: 41.46 AMES: 0.9927481412887573 BBB Martins: 0.9027687072753906 Bioavailability Ma: 0.9533844947814941 Carcinogens Lagunin: 0.9818918704986572 ClinTox: 0.18066418170928955 Top Similarities: []
175	C5H17N9O	-1.22	-3.81999	5.369624101811187	Moderate	0.0	False	True
AI Model: v4 @ 0.7 SMILES: CNNC(NCNCNN=NC)NN=O FDA Approved: False Molecular Formula: C5H17N9O Molecular Weight: 219.25300000000004 DiffDock Confidence: -1.22 GNINA Minimized Affinity: -3.81999 GNINA Scored Affinity: -0.65262 Adjusted Dock Score: 0.7262722727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.369624101811187 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.574974219454701 Epoxide Ring Present: False PAINS: True logP: -2.054199999999997 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.08200399174935095 TPSA: 126.32999999999998 AMES: 0.9999071478843689 BBB Martins: 0.3727595116943121 Bioavailability Ma: 0.9795864462852478 Carcinogens Lagunin: 0.9978823304176331 ClinTox: 0.06982647883705795 Top Similarities: []
176	C7H13N3O4-2	-1.57	-4.21622	5.3926085600025235	Moderate	0.0	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NNC1C(CC)[O-1].O=C1O[O-1] FDA Approved: False Molecular Formula: C7H13N3O4-2 Molecular Weight: 203.19799999999995 DiffDock Confidence: -1.57 GNINA Minimized Affinity: -4.21622 GNINA Scored Affinity: -1.04751 Adjusted Dock Score: 0.7267827272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.3926085600025235 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5747952491716611 Epoxide Ring Present: False PAINS: False logP: -3.1534999999999975 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.26674669553240493 TPSA: 122.83 AMES: 0.8975329041481018 BBB Martins: 0.6642788589000702 Bioavailability Ma: 0.9275899529457092 Carcinogens Lagunin: 0.7764752745628357 ClinTox: 0.0567260367795825 Top Similarities: []
177	C9H25N3O3S	-1.07	-2.6013	5.034855124085222	Moderate	0.15384615384615385	False	False
AI Model: v3 @ 0.7 SMILES: NSCCCCC(CCC)[O-1].ONCO[NH3+1] FDA Approved: False Molecular Formula: C9H25N3O3S Molecular Weight: 255.384 DiffDock Confidence: -1.07 GNINA Minimized Affinity: -2.6013 GNINA Scored Affinity: -1.43735 Adjusted Dock Score: 0.6783772727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.034855124085222 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15384615384615385 Overall Score: 0.5743587031477565 Epoxide Ring Present: False PAINS: False logP: -0.6111999999999973 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.18882250676935275 TPSA: 118.21000000000001 AMES: 0.8043107271194458 BBB Martins: 0.3096839487552643 Bioavailability Ma: 0.8100831985473633 Carcinogens Lagunin: 0.6510399878025055 ClinTox: 0.00912383304676041 Top Similarities: [ { "cid": 162716514, "canonical_smiles": "C[N+](C)(C)C.C(CCN)CC(N)S(=O)(=O)[O-]", "iupac_name": "1,5-diaminopentane-1-sulfonate;tetramethylazanium", "tanimoto_similarity": 0.15384615384615385 } ]
178	C20H33N5O	-2.68	-5.0824	4.95215808747467	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NCCCC[C@H1]1CCC=C=CC(=O)CCCCC(C)[NH1]C=2C=C=2 FDA Approved: False Molecular Formula: C20H33N5O Molecular Weight: 359.5180000000001 DiffDock Confidence: -2.68 GNINA Minimized Affinity: -5.0824 GNINA Scored Affinity: 8.81425 Adjusted Dock Score: 0.7106545454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.95215808747467 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5740997192682397 Epoxide Ring Present: False PAINS: False logP: 2.3754999999999997 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1962250224826951 TPSA: 82.42 AMES: 0.9555347204208374 BBB Martins: 0.5436014652252197 Bioavailability Ma: 0.7974533915519715 Carcinogens Lagunin: 0.6584452271461487 ClinTox: 0.6229964017868042 Top Similarities: []
179	C18H28N3O4	-2.83	-4.66307	5.063086079671251	Moderate	0.13095238095238096	False	False
AI Model: v2 @ 0.1 SMILES: CNCNN(CC=O)C=C=C=[C@@H1]C(=O)CCC(CC(=O)C[C@@H1]C)CO FDA Approved: False Molecular Formula: C18H28N3O4 Molecular Weight: 350.43900000000014 DiffDock Confidence: -2.83 GNINA Minimized Affinity: -4.66307 GNINA Scored Affinity: 12.35203 Adjusted Dock Score: 0.684094090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.063086079671251 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13095238095238096 Overall Score: 0.5740132144632941 Epoxide Ring Present: False PAINS: False logP: 0.5239899999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.13019938514148638 TPSA: 98.74 AMES: 0.808875298500061 BBB Martins: 0.18411992713809014 Bioavailability Ma: 0.6338775038719178 Carcinogens Lagunin: 0.7503328800201416 ClinTox: 0.19319047927856445 Top Similarities: [ { "cid": 6435549, "canonical_smiles": "CC[NH+]1C=[NH+]C2=C1CCC(C2)[NH2+]C3CCCC3.C(=CC(=O)[O-])C(=O)[O-]", "iupac_name": "(E)-but-2-enedioate;cyclopentyl-(1-ethyl-4,5,6,7-tetrahydro-1H-benzimidazole-1,3-diium-5-yl)azanium", "tanimoto_similarity": 0.13095238095238096 }, { "cid": 59324419, "canonical_smiles": "COCCCNC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)[NH]", "iupac_name": null, "tanimoto_similarity": 0.12048192771084337 }, { "cid": 57127794, "canonical_smiles": "CCCCOCN1C(=O)C(=[N+](N1COCCCC)O)C2=CC=CC=C2", "iupac_name": "2,3-bis(butoxymethyl)-1-hydroxy-5-phenyltriazol-1-ium-4-one", "tanimoto_similarity": 0.060240963855421686 } ]
180	C14H35N7O	-3.53	-4.5311	4.0617560984357866	Moderate	0.16	False	False
AI Model: v4 @ 0.7 SMILES: CNNCNCCCCCNNC(CNCC)CNC[C@@H1]=O FDA Approved: False Molecular Formula: C14H35N7O Molecular Weight: 317.4820000000001 DiffDock Confidence: -3.53 GNINA Minimized Affinity: -4.5311 GNINA Scored Affinity: 3.27094 Adjusted Dock Score: 0.6430954545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.0617560984357866 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16 Overall Score: 0.5739730210448614 Epoxide Ring Present: False PAINS: False logP: -1.7113999999999947 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.06943184450575074 TPSA: 101.28 AMES: 0.9354196786880493 BBB Martins: 0.25312808230519296 Bioavailability Ma: 0.8091232657432557 Carcinogens Lagunin: 0.8869651675224304 ClinTox: 0.08790848478674888 Top Similarities: [ { "cid": 21305819, "canonical_smiles": "CC(=O)NCCNCCNCCNCCNCCNCCN", "iupac_name": "N-[2-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]acetamide", "tanimoto_similarity": 0.16 }, { "cid": 91234798, "canonical_smiles": "CC(=O)NCCNCCN(CCNCCN)CCNCCN", "iupac_name": "N-[2-[2-[bis[2-(2-aminoethylamino)ethyl]amino]ethylamino]ethyl]acetamide", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 162071573, "canonical_smiles": "CN1CCNCC1.C1CCNC1.C1COCCN1.C(=N)(N)N", "iupac_name": "guanidine;1-methylpiperazine;morpholine;pyrrolidine", "tanimoto_similarity": 0.031746031746031744 } ]
181	C8H16N3	-1.54	-3.35232	4.922095808160761	Moderate	0.0851063829787234	False	False
AI Model: v1 @ 1.0 SMILES: N12N(N)CCCC[C@@H1]C1C2C FDA Approved: False Molecular Formula: C8H16N3 Molecular Weight: 154.237 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -3.35232 GNINA Scored Affinity: -2.52303 Adjusted Dock Score: 0.6890145454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.922095808160761 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0851063829787234 Overall Score: 0.5734677273664684 Epoxide Ring Present: False PAINS: False logP: 0.5379899999999997 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.408031237878796 TPSA: 32.269999999999996 AMES: 0.9467858672142029 BBB Martins: 0.8963241696357727 Bioavailability Ma: 0.9513444304466248 Carcinogens Lagunin: 0.755154263973236 ClinTox: 0.37067138180136683 Top Similarities: [ { "cid": 59888515, "canonical_smiles": "CC1=[N+](C=CN1CCCN)C", "iupac_name": "3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine", "tanimoto_similarity": 0.0851063829787234 }, { "cid": 16276554, "canonical_smiles": "CC(C)CC[N+]1=C(C=CN1)N", "iupac_name": "2-(3-methylbutyl)-1H-pyrazol-2-ium-3-amine", "tanimoto_similarity": 0.0625 }, { "cid": 21680212, "canonical_smiles": "CCCC[N+]1=C(C=C(N1)N)C", "iupac_name": "2-butyl-3-methyl-1H-pyrazol-2-ium-5-amine", "tanimoto_similarity": 0.0625 } ]
182	C13H21N3O2	-1.63	-3.3693	4.241482189218965	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NC(N)(C1)CC[C@H1]1NCCC#CC(=O)CCC=O FDA Approved: False Molecular Formula: C13H21N3O2 Molecular Weight: 251.32999999999993 DiffDock Confidence: -1.63 GNINA Minimized Affinity: -3.3693 GNINA Scored Affinity: 1.97056 Adjusted Dock Score: 0.6852863636363635 Good Docking Quality: False Synthesis Accessibility Score: 4.241482189218965 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5734031988254371 Epoxide Ring Present: False PAINS: False logP: -0.3161000000000005 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.19757408208903765 TPSA: 98.20999999999998 AMES: 0.4471513494849205 BBB Martins: 0.4536106139421463 Bioavailability Ma: 0.8232535123825073 Carcinogens Lagunin: 0.1982329860329628 ClinTox: 0.09579803496599197 Top Similarities: []
183	C7H14N3O	-2.11	-3.49531	4.49225939336919	Moderate	0.11627906976744186	False	False
AI Model: v2 @ 0.4 SMILES: CNC[C@H1]N[C@@H1]=NCCC=O FDA Approved: False Molecular Formula: C7H14N3O Molecular Weight: 156.209 DiffDock Confidence: -2.11 GNINA Minimized Affinity: -3.49531 GNINA Scored Affinity: -0.55527 Adjusted Dock Score: 0.6670140909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.49225939336919 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11627906976744186 Overall Score: 0.5733952552589323 Epoxide Ring Present: False PAINS: False logP: -0.4255099999999996 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2275877197660748 TPSA: 53.49 AMES: 0.7771652221679688 BBB Martins: 0.35085791945457456 Bioavailability Ma: 0.9027174353599549 Carcinogens Lagunin: 0.7059356570243835 ClinTox: 0.07365868277847767 Top Similarities: [ { "cid": 19380799, "canonical_smiles": "CC[N+]1(CCOCC1)N=C=N", "iupac_name": null, "tanimoto_similarity": 0.11627906976744186 }, { "cid": 6422627, "canonical_smiles": "CC1(C(=NC([N+]1=O)(C)C)N)C", "iupac_name": "2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-amine", "tanimoto_similarity": 0.07317073170731707 }, { "cid": 54453513, "canonical_smiles": "C[N+](C)(C)CC1=CNC(=O)N1", "iupac_name": "trimethyl-[(2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium", "tanimoto_similarity": 0.06666666666666667 } ]
184	C5H14N5O	-1.14	-2.54072	4.645996366073904	Moderate	0.11363636363636363	False	False
AI Model: v2 @ 0.1 SMILES: CNNNN[C@@H1]NCCC=O FDA Approved: False Molecular Formula: C5H14N5O Molecular Weight: 160.201 DiffDock Confidence: -1.14 GNINA Minimized Affinity: -2.54072 GNINA Scored Affinity: 0.27729 Adjusted Dock Score: 0.6721236363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.645996366073904 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11363636363636363 Overall Score: 0.5729036767135093 Epoxide Ring Present: False PAINS: False logP: -1.982509999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.16082328026414583 TPSA: 77.22 AMES: 0.9929158449172973 BBB Martins: 0.2672098495066166 Bioavailability Ma: 0.9593242883682251 Carcinogens Lagunin: 0.9886273741722107 ClinTox: 0.10988965545548127 Top Similarities: [ { "cid": 163994692, "canonical_smiles": "CNONCCN([NH-])N1CC1", "iupac_name": "[aziridin-1-yl-[2-(methylaminooxyamino)ethyl]amino]azanide", "tanimoto_similarity": 0.11363636363636363 }, { "cid": 163864828, "canonical_smiles": "C[N+](N)(N)NCCON=C=C", "iupac_name": null, "tanimoto_similarity": 0.08888888888888889 } ]
185	C5H12N4	-1.76	-4.03206	6.071650969013339	Difficult	0.16129032258064516	False	False
AI Model: v2 @ 1.0 SMILES: C1N[C@H1]2NNC1CC[NH1]2 FDA Approved: False Molecular Formula: C5H12N4 Molecular Weight: 128.179 DiffDock Confidence: -1.76 GNINA Minimized Affinity: -4.03206 GNINA Scored Affinity: 5.16109 Adjusted Dock Score: 0.7089118181818183 Good Docking Quality: False Synthesis Accessibility Score: 6.071650969013339 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.16129032258064516 Overall Score: 0.5722828753383156 Epoxide Ring Present: False PAINS: False logP: -1.6706999999999985 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.3149191094836703 TPSA: 48.12 AMES: 0.9957785487174988 BBB Martins: 0.3909819176420569 Bioavailability Ma: 0.927817440032959 Carcinogens Lagunin: 0.5625497423112392 ClinTox: 0.01653233990082299 Top Similarities: [ { "cid": 5256909, "canonical_smiles": "C1C2C(NCN1)NCN2", "iupac_name": "2,3,4,5,6,7,8,9-octahydro-1H-purine", "tanimoto_similarity": 0.16129032258064516 }, { "cid": 2760424, "canonical_smiles": "C1CN(CCN1)C(=N)N", "iupac_name": "piperazine-1-carboximidamide", "tanimoto_similarity": 0.08823529411764706 }, { "cid": 430734, "canonical_smiles": "C1C2(CNN1)CNNC2", "iupac_name": "2,3,7,8-tetrazaspiro[4.4]nonane", "tanimoto_similarity": 0.07692307692307693 } ]
186	C2H7N4O-	-0.67	-2.49099	5.2402073921920955	Moderate	0.10344827586206896	False	False
AI Model: v1 @ 0.7 SMILES: NNNC=NC[O-1] FDA Approved: False Molecular Formula: C2H7N4O- Molecular Weight: 103.105 DiffDock Confidence: -0.67 GNINA Minimized Affinity: -2.49099 GNINA Scored Affinity: -0.81312 Adjusted Dock Score: 0.6933631818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.2402073921920955 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10344827586206896 Overall Score: 0.5719764786235264 Epoxide Ring Present: False PAINS: False logP: -2.6995999999999993 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.15692247095999895 TPSA: 85.5 AMES: 0.9912447810173035 BBB Martins: 0.45465288758277894 Bioavailability Ma: 0.9563959836959839 Carcinogens Lagunin: 0.9770787835121155 ClinTox: 0.12292369874194264 Top Similarities: [ { "cid": 59979659, "canonical_smiles": "C(N)(N)N=C(N)[O-]", "iupac_name": "N'-(diaminomethyl)carbamimidate", "tanimoto_similarity": 0.10344827586206896 }, { "cid": 7168191, "canonical_smiles": "C(=[NH2+])(N)NC(=O)N", "iupac_name": "[amino-(carbamoylamino)methylidene]azanium", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 54457657, "canonical_smiles": "C[N+]1(NO1)C(=N)N", "iupac_name": "2-methyloxadiaziridin-2-ium-2-carboximidamide", "tanimoto_similarity": 0.06060606060606061 } ]
187	C5H12NO2-	-1.22	-2.93909	4.333452939695816	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCCC(O)(CC)[O-1] FDA Approved: False Molecular Formula: C5H12NO2- Molecular Weight: 118.15599999999998 DiffDock Confidence: -1.22 GNINA Minimized Affinity: -2.93909 GNINA Scored Affinity: -1.28583 Adjusted Dock Score: 0.6862313636363637 Good Docking Quality: False Synthesis Accessibility Score: 4.333452939695816 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.571973654370396 Epoxide Ring Present: False PAINS: False logP: -1.2059000000000004 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4569355249780717 TPSA: 69.31 AMES: 0.0848918124102056 BBB Martins: 0.6720952987670898 Bioavailability Ma: 0.8403913140296936 Carcinogens Lagunin: 0.18949236124753951 ClinTox: 0.013678719708696007 Top Similarities: []
188	C7H14N3O	-1.64	-3.4577	4.418307532327008	Moderate	0.0	False	False
AI Model: v2 @ 0.7 SMILES: NNC=CC[C@@H1]NCCC=O FDA Approved: False Molecular Formula: C7H14N3O Molecular Weight: 156.209 DiffDock Confidence: -1.64 GNINA Minimized Affinity: -3.4577 GNINA Scored Affinity: -1.0068 Adjusted Dock Score: 0.6888045454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.418307532327008 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5717605649381877 Epoxide Ring Present: False PAINS: False logP: -0.3061100000000003 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.20468213116056455 TPSA: 67.15 AMES: 0.9774147510528565 BBB Martins: 0.48692057430744173 Bioavailability Ma: 0.9104162693023682 Carcinogens Lagunin: 0.9757629632949829 ClinTox: 0.17593620866537094 Top Similarities: []
189	C14H27N5O	-2.33	-4.45487	4.743159184193717	Moderate	0.0	False	True
AI Model: v1 @ 0.1 SMILES: NN=NC=NCC1CC[C@H1]1CCCCC(N)CCC=O FDA Approved: False Molecular Formula: C14H27N5O Molecular Weight: 281.40399999999994 DiffDock Confidence: -2.33 GNINA Minimized Affinity: -4.45487 GNINA Scored Affinity: -2.10573 Adjusted Dock Score: 0.6996304545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.743159184193717 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5715784802502407 Epoxide Ring Present: False PAINS: True logP: 2.2336 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.11527275735820476 TPSA: 106.19 AMES: 0.8754110336303711 BBB Martins: 0.685769784450531 Bioavailability Ma: 0.8894280791282654 Carcinogens Lagunin: 0.41657784581184387 ClinTox: 0.5388130366802215 Top Similarities: []
190	C7H17N3O	-2.44	-2.88101	3.1882420236421423	Easy	0.10256410256410256	False	False
AI Model: v4 @ 0.4 SMILES: CNCCCNNCCC=O FDA Approved: False Molecular Formula: C7H17N3O Molecular Weight: 159.233 DiffDock Confidence: -2.44 GNINA Minimized Affinity: -2.88101 GNINA Scored Affinity: -1.07492 Adjusted Dock Score: 0.6225913636363636 Good Docking Quality: False Synthesis Accessibility Score: 3.1882420236421423 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.10256410256410256 Overall Score: 0.5714414012228708 Epoxide Ring Present: False PAINS: False logP: -0.7208999999999992 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.24842394889775024 TPSA: 53.16 AMES: 0.9425134181976318 BBB Martins: 0.48173567056655886 Bioavailability Ma: 0.9086065530776978 Carcinogens Lagunin: 0.9582776188850403 ClinTox: 0.07975170090794563 Top Similarities: [ { "cid": 2098030, "canonical_smiles": "CCN(CC)CCC(=O)NN", "iupac_name": "3-(diethylamino)propanehydrazide", "tanimoto_similarity": 0.10256410256410256 }, { "cid": 12483938, "canonical_smiles": "C1COCCN1CCCNN", "iupac_name": "3-morpholin-4-ylpropylhydrazine", "tanimoto_similarity": 0.1 }, { "cid": 10964798, "canonical_smiles": "CCCCCCN=C(N)NO", "iupac_name": "2-hexyl-1-hydroxyguanidine", "tanimoto_similarity": 0.1 } ]
191	C16H33N5O+	-2.59	-4.3772	5.0854767517727275	Moderate	0.11842105263157894	False	False
AI Model: v1 @ 0.7 SMILES: N1N(N)CCCC[C@H1]1C(C2)(CNCCC=O)CCCC2[C@@H1][NH3+1] FDA Approved: False Molecular Formula: C16H33N5O+ Molecular Weight: 311.474 DiffDock Confidence: -2.59 GNINA Minimized Affinity: -4.3772 GNINA Scored Affinity: 9.00531 Adjusted Dock Score: 0.6831 Good Docking Quality: False Synthesis Accessibility Score: 5.0854767517727275 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11842105263157894 Overall Score: 0.5709897856331207 Epoxide Ring Present: False PAINS: False logP: -0.021909999999997043 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.30083280481180025 TPSA: 98.03 AMES: 0.6524122059345245 BBB Martins: 0.15666984096169473 Bioavailability Ma: 0.6434345722198487 Carcinogens Lagunin: 0.3424806743860245 ClinTox: 0.036926576122641566 Top Similarities: [ { "cid": 57673022, "canonical_smiles": "CC(C)N1CCN(CC1)C(=O)CCNCCN2CCNCC2", "iupac_name": "3-(2-piperazin-1-ylethylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one", "tanimoto_similarity": 0.11842105263157894 }, { "cid": 90212747, "canonical_smiles": "CC(CN)CN1CC(CC1CNCCC2CC2)NC(=O)NC", "iupac_name": "1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-cyclopropylethylamino)methyl]pyrrolidin-3-yl]-3-methylurea", "tanimoto_similarity": 0.11764705882352941 }, { "cid": 54199582, "canonical_smiles": "CC1CC(NC(N1)(C)C)N(C2CC(NC(N2)(C)C)C)C(=O)C", "iupac_name": "N,N-bis(2,2,6-trimethyl-1,3-diazinan-4-yl)acetamide", "tanimoto_similarity": 0.08695652173913043 } ]
192	C10H23N5O5-2	-1.99	-4.16919	5.467911448728378	Moderate	0.0821917808219178	False	False
AI Model: v3 @ 0.4 SMILES: NNC=NNNCC(CCCC[O-1])(C)OOOCC[O-1] FDA Approved: False Molecular Formula: C10H23N5O5-2 Molecular Weight: 293.324 DiffDock Confidence: -1.99 GNINA Minimized Affinity: -4.16919 GNINA Scored Affinity: -1.29504 Adjusted Dock Score: 0.703645 Good Docking Quality: False Synthesis Accessibility Score: 5.467911448728378 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0821917808219178 Overall Score: 0.5704110960404348 Epoxide Ring Present: False PAINS: False logP: -2.983399999999995 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.06567096801412174 TPSA: 148.28 AMES: 0.9834346652030945 BBB Martins: 0.3918659836053848 Bioavailability Ma: 0.9438864588737488 Carcinogens Lagunin: 0.9519002437591553 ClinTox: 0.27741576433181764 Top Similarities: [ { "cid": 24776421, "canonical_smiles": "C(CC(CC(CCCO)O)N)CN=C(N)N[N+](=O)[O-]", "iupac_name": "2-[(4S,6S)-4-amino-6,9-dihydroxynonyl]-1-nitroguanidine", "tanimoto_similarity": 0.0821917808219178 }, { "cid": 24776422, "canonical_smiles": "C(CC(CC(CCCO)O)N)CN=C(N)N[N+](=O)[O-]", "iupac_name": "2-[(4S,6R)-4-amino-6,9-dihydroxynonyl]-1-nitroguanidine", "tanimoto_similarity": 0.0821917808219178 }, { "cid": 122180376, "canonical_smiles": "CCNC(=O)CN(C)NC(=O)CC(CCN)N", "iupac_name": "2-[[[(3S)-3,5-diaminopentanoyl]amino]-methylamino]-N-ethylacetamide", "tanimoto_similarity": 0.07142857142857142 } ]
193	C4H12N7	-1.82	-4.47929	5.5755422717811	Moderate	0.0	False	True
AI Model: v2 @ 0.1 SMILES: CNNNN[C@@H1]N=NCC=[NH1] FDA Approved: False Molecular Formula: C4H12N7 Molecular Weight: 158.18900000000002 DiffDock Confidence: -1.82 GNINA Minimized Affinity: -4.47929 GNINA Scored Affinity: -2.53739 Adjusted Dock Score: 0.7262404545454544 Good Docking Quality: False Synthesis Accessibility Score: 5.5755422717811 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5703775783038543 Epoxide Ring Present: False PAINS: True logP: -1.0593399999999988 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.14113215144359612 TPSA: 96.69 AMES: 0.9913509130477905 BBB Martins: 0.2478461567312479 Bioavailability Ma: 0.9491295695304871 Carcinogens Lagunin: 0.969046676158905 ClinTox: 0.06165337055863347 Top Similarities: []
194	C5H14N6	-1.15	-3.25422	5.120296414209595	Moderate	0.02631578947368421	False	False
AI Model: v2 @ 0.1 SMILES: C1NNNC=NNCCC[NH1]1 FDA Approved: False Molecular Formula: C5H14N6 Molecular Weight: 158.209 DiffDock Confidence: -1.15 GNINA Minimized Affinity: -3.25422 GNINA Scored Affinity: 11.21641 Adjusted Dock Score: 0.7040554545454546 Good Docking Quality: False Synthesis Accessibility Score: 5.120296414209595 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.02631578947368421 Overall Score: 0.570021271337607 Epoxide Ring Present: False PAINS: False logP: -1.931099999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.28383645688672865 TPSA: 72.50999999999999 AMES: 0.9933629870414734 BBB Martins: 0.24440635219216347 Bioavailability Ma: 0.9529388308525085 Carcinogens Lagunin: 0.8931231498718262 ClinTox: 0.05656908202217892 Top Similarities: [ { "cid": 11298116, "canonical_smiles": "CN(C)C(=N)N(C)C.N=[N+]=[N-]", "iupac_name": null, "tanimoto_similarity": 0.02631578947368421 }, { "cid": 5743522, "canonical_smiles": "CN(C)C(=[N+](C)C)N.[N-]=[N+]=[N-]", "iupac_name": "[amino(dimethylamino)methylidene]-dimethylazanium;azide", "tanimoto_similarity": 0.024390243902439025 }, { "cid": 6453661, "canonical_smiles": "C(CN=C(N)N)CN=C(N)N", "iupac_name": "2-[3-(diaminomethylideneamino)propyl]guanidine", "tanimoto_similarity": 0.0 } ]
195	C9H17N4O2	-1.12	-3.61566	5.469818330410076	Moderate	0.0	False	False
AI Model: v2 @ 0.7 SMILES: N1CC=CC(CO[NH1]NN[C@@H1]1)CC(C)=O FDA Approved: False Molecular Formula: C9H17N4O2 Molecular Weight: 213.261 DiffDock Confidence: -1.12 GNINA Minimized Affinity: -3.61566 GNINA Scored Affinity: 1.81263 Adjusted Dock Score: 0.7219845454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.469818330410076 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5699606583141196 Epoxide Ring Present: False PAINS: False logP: -0.6092099999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.4586263260127423 TPSA: 74.42 AMES: 0.9725262999534607 BBB Martins: 0.3072537899017334 Bioavailability Ma: 0.9779241919517517 Carcinogens Lagunin: 0.9231068849563598 ClinTox: 0.17119287215173246 Top Similarities: []
196	C18H32N11O7	-2.18	-6.54899	7.826784763927213	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: C1NNN(NCC=C2[NH1]CO)[C@@H1]([C@@H1][C@@H1]CONC2=NO)ONC([C@@H1]C13OCC)N[C@@H1]3COC=NN=O FDA Approved: False Molecular Formula: C18H32N11O7 Molecular Weight: 514.5240000000002 DiffDock Confidence: -2.18 GNINA Minimized Affinity: -6.54899 GNINA Scored Affinity: 11.46109 Adjusted Dock Score: 0.8023177272727273 Good Docking Quality: False Synthesis Accessibility Score: 7.826784763927213 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5698001946400014 Epoxide Ring Present: False PAINS: False logP: -3.178729999999991 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.03892753208232055 TPSA: 218.98000000000002 AMES: 0.9801163077354431 BBB Martins: 0.09364959578961134 Bioavailability Ma: 0.6402690589427948 Carcinogens Lagunin: 0.5728221625089646 ClinTox: 0.3497529849410057 Top Similarities: []
197	C15H27N5O	-1.84	-4.58917	5.73523204748852	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N1C(N)(C)CC[C@@H1]=C1CC(C)C(CC)C(N=O)N[C@H1]=C=[NH1] FDA Approved: False Molecular Formula: C15H27N5O Molecular Weight: 293.415 DiffDock Confidence: -1.84 GNINA Minimized Affinity: -4.58917 GNINA Scored Affinity: 3.12576 Adjusted Dock Score: 0.730235 Good Docking Quality: False Synthesis Accessibility Score: 5.73523204748852 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5694253711669218 Epoxide Ring Present: False PAINS: False logP: 2.4252699999999994 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.40736037935868263 TPSA: 103.35999999999999 AMES: 0.7906784415245056 BBB Martins: 0.45927883982658385 Bioavailability Ma: 0.8285335183143616 Carcinogens Lagunin: 0.6789711117744446 ClinTox: 0.3719427466392517 Top Similarities: []
198	C6H15N4O	-1.88	-3.18998	4.4593144802178255	Moderate	0.09302325581395349	False	False
AI Model: v2 @ 0.1 SMILES: CNNNC[C@@H1]NCCC=O FDA Approved: False Molecular Formula: C6H15N4O Molecular Weight: 159.213 DiffDock Confidence: -1.88 GNINA Minimized Affinity: -3.18998 GNINA Scored Affinity: -0.73954 Adjusted Dock Score: 0.6646354545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.4593144802178255 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09302325581395349 Overall Score: 0.5690928787106868 Epoxide Ring Present: False PAINS: False logP: -1.4446099999999993 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.198286476247343 TPSA: 65.19 AMES: 0.9780689001083374 BBB Martins: 0.31835041008889675 Bioavailability Ma: 0.9449220776557923 Carcinogens Lagunin: 0.9835502982139588 ClinTox: 0.10743888532742858 Top Similarities: [ { "cid": 447904, "canonical_smiles": "C(CC(C=O)N)C[NH+]=C(N)N", "iupac_name": "[(4S)-4-amino-5-oxopentyl]-(diaminomethylidene)azanium", "tanimoto_similarity": 0.09302325581395349 }, { "cid": 57945256, "canonical_smiles": "C(CC(C=O)N)C[NH+]=C(N)N", "iupac_name": "(4-amino-5-oxopentyl)-(diaminomethylidene)azanium", "tanimoto_similarity": 0.09302325581395349 }, { "cid": 44123554, "canonical_smiles": "C(CC[NH+]=C(N)N)CC(=O)N", "iupac_name": "(5-amino-5-oxopentyl)-(diaminomethylidene)azanium", "tanimoto_similarity": 0.04878048780487805 } ]
199	C34H46N5O15PS	-2.94	-8.10999	8.828562084582222	Difficult	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N12N3NC=NNCCC4CC3(C)C5CC56C(OCC7=O)(C7)CCC8C(O)[C@@H1]4OOPOOS1[C@@H1]8OCC2=COOC9C(O)(O)COC(OC%10=O)C=C6C(=CC)[C@H1]9%10 FDA Approved: False Molecular Formula: C34H46N5O15PS Molecular Weight: 827.8030000000002 DiffDock Confidence: -2.94 GNINA Minimized Affinity: -8.10999 GNINA Scored Affinity: 22.0082 Adjusted Dock Score: 0.8352722727272727 Good Docking Quality: False Synthesis Accessibility Score: 8.828562084582222 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5689589309486778 Epoxide Ring Present: False PAINS: False logP: 0.4599000000000021 Hydrogen Bond Acceptors: 20.0 Hydrogen Bond Donors: 6.0 Lipinski: 1.0 QED: 0.06407612369517893 TPSA: 230.02999999999994 AMES: 0.3886918641626835 BBB Martins: 0.21981204599142073 Bioavailability Ma: 0.6153770864009858 Carcinogens Lagunin: 0.07373637482523918 ClinTox: 0.28942506611347196 Top Similarities: []
200	C17H34N4O2	-2.03	-3.95887	4.640638144362167	Moderate	0.0	True	False
AI Model: v1 @ 0.7 SMILES: NC(N)(N)CC[C@@H1](CCCCCC1)C1CC(CC=O)[NH1]C2CO2 FDA Approved: False Molecular Formula: C17H34N4O2 Molecular Weight: 326.485 DiffDock Confidence: -2.03 GNINA Minimized Affinity: -3.95887 GNINA Scored Affinity: -1.79735 Adjusted Dock Score: 0.6920850000000001 Good Docking Quality: False Synthesis Accessibility Score: 4.640638144362167 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5689521801252853 Epoxide Ring Present: True PAINS: False logP: 1.1766999999999992 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.28679393643084433 TPSA: 119.69 AMES: 0.4011098578572273 BBB Martins: 0.38811522126197817 Bioavailability Ma: 0.8069775581359864 Carcinogens Lagunin: 0.24474279601126908 ClinTox: 0.10012025274336338 Top Similarities: []
201	C7H14N3O2-	-1.9	-3.36639	5.199220593865658	Moderate	0.1702127659574468	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NN1CC(CC)[O-1].C1=O FDA Approved: False Molecular Formula: C7H14N3O2- Molecular Weight: 172.208 DiffDock Confidence: -1.9 GNINA Minimized Affinity: -3.36639 GNINA Scored Affinity: -0.25343 Adjusted Dock Score: 0.6716540909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.199220593865658 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1702127659574468 Overall Score: 0.5687910607875115 Epoxide Ring Present: False PAINS: False logP: -1.4717999999999993 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3014354622255322 TPSA: 81.75 AMES: 0.7838305473327637 BBB Martins: 0.8418313980102539 Bioavailability Ma: 0.9277420043945312 Carcinogens Lagunin: 0.6771329462528228 ClinTox: 0.060667052119970324 Top Similarities: [ { "cid": 19897481, "canonical_smiles": "CCCCC(C(=O)[O-])N=C(N)N", "iupac_name": "2-(diaminomethylideneamino)hexanoate", "tanimoto_similarity": 0.1702127659574468 }, { "cid": 10757827, "canonical_smiles": "CN(C)C=C(C=[N+](C)C)[N+](=O)[O-]", "iupac_name": "[(Z)-3-(dimethylamino)-2-nitroprop-2-enylidene]-dimethylazanium", "tanimoto_similarity": 0.10638297872340426 }, { "cid": 20157403, "canonical_smiles": "C(CCC(=O)[O-])CCN=C(N)N", "iupac_name": "6-(diaminomethylideneamino)hexanoate", "tanimoto_similarity": 0.10638297872340426 } ]
202	C15H31N3O2	-2.68	-4.16698	3.9902741350323527	Easy	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)C1CCC[C@H1]1CCCCCCC(O)CCC=O FDA Approved: False Molecular Formula: C15H31N3O2 Molecular Weight: 285.43199999999996 DiffDock Confidence: -2.68 GNINA Minimized Affinity: -4.16698 GNINA Scored Affinity: 0.01963 Adjusted Dock Score: 0.6690445454545454 Good Docking Quality: False Synthesis Accessibility Score: 3.9902741350323527 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5684284182114022 Epoxide Ring Present: False PAINS: False logP: 1.8850999999999984 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2332100571602263 TPSA: 92.58000000000001 AMES: 0.6328815817832947 BBB Martins: 0.63245849609375 Bioavailability Ma: 0.8412324547767639 Carcinogens Lagunin: 0.7600737988948822 ClinTox: 0.4714111924171448 Top Similarities: []
203	C9H22N6O2	-3.75	-4.20819	3.7093386972251725	Easy	0.18181818181818182	False	False
AI Model: v4 @ 1.0 SMILES: CNNCCNCCCCCNN(N=O)C=O FDA Approved: False Molecular Formula: C9H22N6O2 Molecular Weight: 246.315 DiffDock Confidence: -3.75 GNINA Minimized Affinity: -4.20819 GNINA Scored Affinity: 8.26241 Adjusted Dock Score: 0.6174177272727273 Good Docking Quality: False Synthesis Accessibility Score: 3.7093386972251725 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.18181818181818182 Overall Score: 0.5683867233949961 Epoxide Ring Present: False PAINS: False logP: -0.8852999999999982 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.14568905185796316 TPSA: 97.85999999999999 AMES: 0.9948601007461548 BBB Martins: 0.5116054862737656 Bioavailability Ma: 0.9266402244567871 Carcinogens Lagunin: 0.9846265196800232 ClinTox: 0.3682659685611725 Top Similarities: [ { "cid": 88049307, "canonical_smiles": "CC(=NN)C.C(CCC(=O)NN)CC(=O)NN", "iupac_name": "hexanedihydrazide;propan-2-ylidenehydrazine", "tanimoto_similarity": 0.18181818181818182 }, { "cid": 54325985, "canonical_smiles": "C(CCCC(C(N)(N)N)(N=O)N=O)CCCN", "iupac_name": "2,2-dinitrosononane-1,1,1,9-tetramine", "tanimoto_similarity": 0.15555555555555556 }, { "cid": 88624890, "canonical_smiles": "CCCCONC(=NN(C(=N)N)OC(C)C)N", "iupac_name": "1-[(E)-[amino-(butoxyamino)methylidene]amino]-1-propan-2-yloxyguanidine", "tanimoto_similarity": 0.12280701754385964 } ]
204	C14H22N4O2	-3.25	-5.33258	4.710576803950646	Moderate	0.0	False	True
AI Model: v1 @ 0.1 SMILES: NN=NC=NCC1CC[C@H1]1CCC=CC(=O)CCC=O FDA Approved: False Molecular Formula: C14H22N4O2 Molecular Weight: 278.356 DiffDock Confidence: -3.25 GNINA Minimized Affinity: -5.33258 GNINA Scored Affinity: 3.7848 Adjusted Dock Score: 0.6935263636363637 Good Docking Quality: False Synthesis Accessibility Score: 4.710576803950646 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.568334874053622 Epoxide Ring Present: False PAINS: True logP: 2.2514000000000003 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.12613899394029932 TPSA: 97.23999999999998 AMES: 0.9506818652153015 BBB Martins: 0.7649817109107971 Bioavailability Ma: 0.9242375493049622 Carcinogens Lagunin: 0.47812973856925967 ClinTox: 0.3637570232152939 Top Similarities: []
205	C13H31N7O2	-2.55	-3.69392	4.790906632952444	Moderate	0.18181818181818182	False	False
AI Model: v4 @ 0.7 SMILES: CNNCN(NNCCNCCCCC)OCC(C1)N1C=O FDA Approved: False Molecular Formula: C13H31N7O2 Molecular Weight: 317.438 DiffDock Confidence: -2.55 GNINA Minimized Affinity: -3.69392 GNINA Scored Affinity: 2.54155 Adjusted Dock Score: 0.6540418181818183 Good Docking Quality: False Synthesis Accessibility Score: 4.790906632952444 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18181818181818182 Overall Score: 0.5681575394697437 Epoxide Ring Present: False PAINS: False logP: -1.4688999999999945 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.07747923924735205 TPSA: 92.70000000000002 AMES: 0.9845072150230407 BBB Martins: 0.5068870395421982 Bioavailability Ma: 0.8671591401100158 Carcinogens Lagunin: 0.8951311111450195 ClinTox: 0.6310946106910705 Top Similarities: [ { "cid": 89952009, "canonical_smiles": "CCNC(CNC)NC(CC(N=O)N1CC(C1)NC(C)O)N", "iupac_name": "(1R)-1-[[1-[(1R,3R)-3-amino-3-[[(1S)-1-(ethylamino)-2-(methylamino)ethyl]amino]-1-nitrosopropyl]azetidin-3-yl]amino]ethanol", "tanimoto_similarity": 0.18181818181818182 }, { "cid": 163592146, "canonical_smiles": "COC(CNCC(CNNCC1CN1)O)CNNCC2CN2", "iupac_name": "1-[2-(aziridin-2-ylmethyl)hydrazinyl]-3-[[3-[2-(aziridin-2-ylmethyl)hydrazinyl]-2-methoxypropyl]amino]propan-2-ol", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 166064449, "canonical_smiles": "CC(C)[NH2+]C(=NC(C)C)N=C(N(C)C)N(C)C.C(=N)([O-])ON", "iupac_name": "aminooxymethanimidate;[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylazanium", "tanimoto_similarity": 0.08108108108108109 } ]
206	C6H20N8O	-1.46	-3.41842	4.8276374340009145	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNNCN(N)CNNCN(C)NC=O FDA Approved: False Molecular Formula: C6H20N8O Molecular Weight: 220.28100000000003 DiffDock Confidence: -1.46 GNINA Minimized Affinity: -3.41842 GNINA Scored Affinity: 1.91691 Adjusted Dock Score: 0.6960190909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.8276374340009145 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5673537994464444 Epoxide Ring Present: False PAINS: False logP: -3.5543999999999967 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.07379444575727462 TPSA: 109.72 AMES: 0.9351282596588135 BBB Martins: 0.5533691942691803 Bioavailability Ma: 0.9135654330253601 Carcinogens Lagunin: 0.9759028434753418 ClinTox: 0.024834500113502144 Top Similarities: []
207	C4H14N6O	-2.08	-3.09948	4.65244956706646	Moderate	0.17073170731707318	False	False
AI Model: v4 @ 1.0 SMILES: CNNCN(N)NCCN=O FDA Approved: False Molecular Formula: C4H14N6O Molecular Weight: 162.197 DiffDock Confidence: -2.08 GNINA Minimized Affinity: -3.09948 GNINA Scored Affinity: 0.73073 Adjusted Dock Score: 0.6505218181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.65244956706646 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17073170731707318 Overall Score: 0.5672833919809326 Epoxide Ring Present: False PAINS: False logP: -1.8853999999999982 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.11494943300299894 TPSA: 94.78 AMES: 0.9997635126113892 BBB Martins: 0.5516854979097843 Bioavailability Ma: 0.9713281393051147 Carcinogens Lagunin: 0.9982869982719421 ClinTox: 0.1324770858278498 Top Similarities: [ { "cid": 160506951, "canonical_smiles": "CC(C)C(NNNNN)N=O", "iupac_name": "1-[2-(2-aminohydrazinyl)hydrazinyl]-2-methyl-1-nitrosopropane", "tanimoto_similarity": 0.17073170731707318 }, { "cid": 141272233, "canonical_smiles": "CCCN(NC(=O)NN)NN", "iupac_name": "1-amino-3-[hydrazinyl(propyl)amino]urea", "tanimoto_similarity": 0.13953488372093023 }, { "cid": 100942314, "canonical_smiles": "C(NC1NC(NC(N1)N)N)O", "iupac_name": "[(4,6-diamino-1,3,5-triazinan-2-yl)amino]methanol", "tanimoto_similarity": 0.07142857142857142 } ]
208	C11H23N7O3	-2.24	-3.8622	5.1976682298130665	Moderate	0.13580246913580246	False	False
AI Model: v4 @ 0.7 SMILES: CCN1CN(NNC=O)ONCCC1N=CCNC[C@@H1]=O FDA Approved: False Molecular Formula: C11H23N7O3 Molecular Weight: 301.351 DiffDock Confidence: -2.24 GNINA Minimized Affinity: -3.8622 GNINA Scored Affinity: -1.69378 Adjusted Dock Score: 0.6771909090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.1976682298130665 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13580246913580246 Overall Score: 0.5672629450613932 Epoxide Ring Present: False PAINS: False logP: -2.2412999999999954 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.16372312864759367 TPSA: 110.33000000000001 AMES: 0.9931379675865173 BBB Martins: 0.3170326381921768 Bioavailability Ma: 0.9192458748817444 Carcinogens Lagunin: 0.8485146999359131 ClinTox: 0.30029059648513795 Top Similarities: [ { "cid": 44423370, "canonical_smiles": "CNC(CCCN=C(N)N[N+](=O)[O-])C(=O)NC1CCNC1", "iupac_name": "(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)-N-[(3R)-pyrrolidin-3-yl]pentanamide", "tanimoto_similarity": 0.13580246913580246 }, { "cid": 44423366, "canonical_smiles": "C1CC(CNC1)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N", "iupac_name": "(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(3R)-piperidin-3-yl]pentanamide", "tanimoto_similarity": 0.12048192771084337 }, { "cid": 44423367, "canonical_smiles": "C1CC(CNC1)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N", "iupac_name": "(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(3S)-piperidin-3-yl]pentanamide", "tanimoto_similarity": 0.12048192771084337 } ]
209	C6H14N4O	-1.71	-2.52288	4.7258526379858194	Moderate	0.21428571428571427	False	True
AI Model: v4 @ 0.7 SMILES: CCC[C@H1](N)NN=NC[C@H1]=O FDA Approved: False Molecular Formula: C6H14N4O Molecular Weight: 158.205 DiffDock Confidence: -1.71 GNINA Minimized Affinity: -2.52288 GNINA Scored Affinity: -1.09602 Adjusted Dock Score: 0.6428127272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.7258526379858194 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.21428571428571427 Overall Score: 0.5671744045815561 Epoxide Ring Present: False PAINS: True logP: 0.22699999999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.25110427598581286 TPSA: 79.84 AMES: 0.9925218462944031 BBB Martins: 0.5384916603565216 Bioavailability Ma: 0.9625325918197631 Carcinogens Lagunin: 0.9303949117660523 ClinTox: 0.16185494959354402 Top Similarities: [ { "cid": 444288, "canonical_smiles": "C(CC(C=O)N)CN=C(N)N", "iupac_name": "2-[(4S)-4-amino-5-oxopentyl]guanidine", "tanimoto_similarity": 0.21428571428571427 }, { "cid": 54592167, "canonical_smiles": "CCCN=C(N)NC(=O)NC", "iupac_name": "1-methyl-3-(N'-propylcarbamimidoyl)urea", "tanimoto_similarity": 0.18604651162790697 }, { "cid": 10975769, "canonical_smiles": "CCCCN=C(N)NC(=O)N", "iupac_name": "(N'-butylcarbamimidoyl)urea", "tanimoto_similarity": 0.18604651162790697 } ]
210	C14H21N5O12S-4	-2.48	-6.00415	7.319447481376058	Difficult	0.07964601769911504	False	False
AI Model: v3 @ 0.7 SMILES: NCC=NNCC(N([O-1])C#C)(O[O-1])OOC1CC2S[O-1].C=C1COC(OOO2)NOC[O-1] FDA Approved: False Molecular Formula: C14H21N5O12S-4 Molecular Weight: 483.41200000000026 DiffDock Confidence: -2.48 GNINA Minimized Affinity: -6.00415 GNINA Scored Affinity: 0.94145 Adjusted Dock Score: 0.7625522727272727 Good Docking Quality: False Synthesis Accessibility Score: 7.319447481376058 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.07964601769911504 Overall Score: 0.5671737136747932 Epoxide Ring Present: False PAINS: False logP: -3.6578999999999926 Hydrogen Bond Acceptors: 18.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.03345114515875197 TPSA: 231.75999999999996 AMES: 0.9889779210090637 BBB Martins: 0.37968713939189913 Bioavailability Ma: 0.924666702747345 Carcinogens Lagunin: 0.5825027108192444 ClinTox: 0.4517234623432159 Top Similarities: [ { "cid": 10506800, "canonical_smiles": "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)(COS(=O)(=O)C)COS(=O)(=O)C)N=[N+]=[N-])OS(=O)(=O)C", "iupac_name": "[(3S,4R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate", "tanimoto_similarity": 0.07964601769911504 }, { "cid": 90743815, "canonical_smiles": "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)(COS(=O)(=O)C)COS(=O)(=O)C)N=[N+]=[N-])OS(=O)(=O)C", "iupac_name": "[(4R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate", "tanimoto_similarity": 0.07964601769911504 }, { "cid": 90880229, "canonical_smiles": "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)(COS(=O)(=O)C)COS(=O)(=O)C)N=[N+]=[N-])OS(=O)(=O)C", "iupac_name": "[(4R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate", "tanimoto_similarity": 0.07964601769911504 } ]
211	C7H16N8O4	-1.35	-5.39554	7.631004648831497	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNN1NC(NC2C[NH1]NO1)[C@@H1][C@H1]CO[C@@H1](O2)N=O FDA Approved: False Molecular Formula: C7H16N8O4 Molecular Weight: 276.257 DiffDock Confidence: -1.35 GNINA Minimized Affinity: -5.39554 GNINA Scored Affinity: 11.04099 Adjusted Dock Score: 0.7913881818181818 Good Docking Quality: True Synthesis Accessibility Score: 7.631004648831497 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5670466593188961 Epoxide Ring Present: False PAINS: False logP: -3.127119999999996 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.17273844933737367 TPSA: 146.53 AMES: 0.9998826622962952 BBB Martins: 0.5399448856711387 Bioavailability Ma: 0.9944798111915588 Carcinogens Lagunin: 0.9393858671188354 ClinTox: 0.33873014636337756 Top Similarities: []
212	C19H36N6	-2.86	-4.35985	4.959814474440061	Moderate	0.13333333333333333	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NCCCC[C@H1]1CCC=CC(N)CCCCC(C)[NH1]C=2C=C=2 FDA Approved: False Molecular Formula: C19H36N6 Molecular Weight: 348.53900000000004 DiffDock Confidence: -2.86 GNINA Minimized Affinity: -4.35985 GNINA Scored Affinity: 17.77735 Adjusted Dock Score: 0.6688113636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.959814474440061 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13333333333333333 Overall Score: 0.5667315091538573 Epoxide Ring Present: False PAINS: False logP: 1.9785999999999992 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.16971454948780534 TPSA: 91.37 AMES: 0.9506354570388794 BBB Martins: 0.5211599051952363 Bioavailability Ma: 0.7777195572853088 Carcinogens Lagunin: 0.737040114402771 ClinTox: 0.6263118386268616 Top Similarities: [ { "cid": 145961129, "canonical_smiles": "CC1CCCC(C1)CCN2C(CN=C2N)CCCCN3CCN=C3N", "iupac_name": "(5S)-5-[4-(2-amino-4,5-dihydroimidazol-1-yl)butyl]-1-[2-(3-methylcyclohexyl)ethyl]-4,5-dihydroimidazol-2-amine", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 46983053, "canonical_smiles": "CC(C)(CN1CCCC1)CN2CCC(CC2)CN3C=C(N=N3)CNC", "iupac_name": "1-[1-[[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine", "tanimoto_similarity": 0.12790697674418605 }, { "cid": 145963381, "canonical_smiles": "CC1CCC(CC1)CCN2C(CN=C2N)CCCCN3CCN=C3N", "iupac_name": "(5S)-5-[4-(2-amino-4,5-dihydroimidazol-1-yl)butyl]-1-[2-(4-methylcyclohexyl)ethyl]-4,5-dihydroimidazol-2-amine", "tanimoto_similarity": 0.12643678160919541 } ]
213	C8H14N4O3	-1.71	-4.82815	6.959963306698926	Difficult	0.08695652173913043	False	False
AI Model: v2 @ 0.1 SMILES: C1NNNC2(CCC=[NH1])[C@@H1][C@@H1]OO[C@@H1]1O2 FDA Approved: False Molecular Formula: C8H14N4O3 Molecular Weight: 214.225 DiffDock Confidence: -1.71 GNINA Minimized Affinity: -4.82815 GNINA Scored Affinity: -3.21542 Adjusted Dock Score: 0.7475977272727273 Good Docking Quality: False Synthesis Accessibility Score: 6.959963306698926 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.08695652173913043 Overall Score: 0.5665383719503885 Epoxide Ring Present: False PAINS: False logP: -0.6045499999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.37033907955909096 TPSA: 87.63000000000001 AMES: 0.9900647521018981 BBB Martins: 0.5445785537362099 Bioavailability Ma: 0.9777532935142517 Carcinogens Lagunin: 0.608220511674881 ClinTox: 0.22789599150419235 Top Similarities: [ { "cid": 136002581, "canonical_smiles": "C1COCC1CN2CCNC2=N[N+](=O)[O-]", "iupac_name": "(NE)-N-[1-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide", "tanimoto_similarity": 0.08695652173913043 }, { "cid": 25210524, "canonical_smiles": "C1=C(NC(=O)NC1=O)CNCCCON", "iupac_name": "6-[(3-aminooxypropylamino)methyl]-1H-pyrimidine-2,4-dione", "tanimoto_similarity": 0.06060606060606061 }, { "cid": 793109, "canonical_smiles": "CN(CCO)C1=NC(=NC(=N1)OC)OC", "iupac_name": "2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-methylamino]ethanol", "tanimoto_similarity": 0.03389830508474576 } ]
214	C3H7N5O	-1.28	-3.99961	5.946406155067993	Moderate	0.0	False	True
AI Model: v2 @ 1.0 SMILES: NCC=CN=NN(O1)[NH1]1 FDA Approved: False Molecular Formula: C3H7N5O Molecular Weight: 129.12300000000002 DiffDock Confidence: -1.28 GNINA Minimized Affinity: -3.99961 GNINA Scored Affinity: -2.14107 Adjusted Dock Score: 0.7314368181818183 Good Docking Quality: False Synthesis Accessibility Score: 5.946406155067993 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5655137950388932 Epoxide Ring Present: False PAINS: True logP: 0.09689999999999982 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5668053179806121 TPSA: 84.6 AMES: 0.9924167037010193 BBB Martins: 0.8851503014564515 Bioavailability Ma: 0.9669951796531677 Carcinogens Lagunin: 0.6429920554161072 ClinTox: 0.041417819121852516 Top Similarities: []
215	C7H11NO	-1.54	-2.88355	4.085004007225557	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: CCCNC#CCC=O FDA Approved: False Molecular Formula: C7H11NO Molecular Weight: 125.17099999999998 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -2.88355 GNINA Scored Affinity: 3.93374 Adjusted Dock Score: 0.6677068181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.085004007225557 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5654537872131695 Epoxide Ring Present: False PAINS: False logP: 0.5359 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2579383584489527 TPSA: 29.1 AMES: 0.3495952390134335 BBB Martins: 0.8457114458084106 Bioavailability Ma: 0.7039570093154908 Carcinogens Lagunin: 0.43726601600646975 ClinTox: 0.01964334473013878 Top Similarities: []
216	C5H13N2O2S-	-1.43	-3.13209	5.5730020233936886	Moderate	0.14634146341463414	False	False
AI Model: v3 @ 1.0 SMILES: CC=NN(O)S(CCC)[O-1] FDA Approved: False Molecular Formula: C5H13N2O2S- Molecular Weight: 165.23799999999997 DiffDock Confidence: -1.43 GNINA Minimized Affinity: -3.13209 GNINA Scored Affinity: -1.35284 Adjusted Dock Score: 0.6845040909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.5730020233936886 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14634146341463414 Overall Score: 0.5652566114165778 Epoxide Ring Present: False PAINS: False logP: 1.1399 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3728837146158783 TPSA: 58.89 AMES: 0.6768115758895874 BBB Martins: 0.7894862651824951 Bioavailability Ma: 0.9068998098373413 Carcinogens Lagunin: 0.7197325348854064 ClinTox: 0.026384282018989326 Top Similarities: [ { "cid": 57199942, "canonical_smiles": "CCN(CCNC)S(=O)[O-]", "iupac_name": "1-[ethyl(sulfinato)amino]-2-(methylamino)ethane", "tanimoto_similarity": 0.14634146341463414 }, { "cid": 57044432, "canonical_smiles": "CN(C)CCCNS(=O)[O-]", "iupac_name": "1-(dimethylamino)-3-(sulfinatoamino)propane", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 57237837, "canonical_smiles": "CCNCCCNS(=O)[O-]", "iupac_name": "1-(ethylamino)-3-(sulfinatoamino)propane", "tanimoto_similarity": 0.09523809523809523 } ]
217	C5H12N3O-	-1.34	-2.79399	5.042733001221839	Moderate	0.11428571428571428	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NNC(CC)[O-1] FDA Approved: False Molecular Formula: C5H12N3O- Molecular Weight: 130.171 DiffDock Confidence: -1.34 GNINA Minimized Affinity: -2.79399 GNINA Scored Affinity: -0.81965 Adjusted Dock Score: 0.6736359090909092 Good Docking Quality: False Synthesis Accessibility Score: 5.042733001221839 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11428571428571428 Overall Score: 0.565167686913685 Epoxide Ring Present: False PAINS: False logP: -1.3830999999999993 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.27957752764582533 TPSA: 73.47 AMES: 0.8129928469657898 BBB Martins: 0.5356974363327026 Bioavailability Ma: 0.9569321393966674 Carcinogens Lagunin: 0.8375779151916504 ClinTox: 0.02703560274094343 Top Similarities: [ { "cid": 57530555, "canonical_smiles": "C[N+](=C(N)N)CC(=C)O", "iupac_name": "diaminomethylidene-(2-hydroxyprop-2-enyl)-methylazanium", "tanimoto_similarity": 0.11428571428571428 }, { "cid": 25200663, "canonical_smiles": "C(CC=O)C[NH+]=C(N)N", "iupac_name": "diaminomethylidene(4-oxobutyl)azanium", "tanimoto_similarity": 0.075 }, { "cid": 156621390, "canonical_smiles": "C1CC([N+](=C(N)N)C1)O", "iupac_name": "(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-ol", "tanimoto_similarity": 0.05128205128205128 } ]
218	C14H29N5O	-2.82	-4.80411	5.718675392668515	Moderate	0.1388888888888889	False	False
AI Model: v1 @ 0.7 SMILES: N1N(C)CC2CC[C@H1]1CCCCCC2NNNCC=O FDA Approved: False Molecular Formula: C14H29N5O Molecular Weight: 283.42 DiffDock Confidence: -2.82 GNINA Minimized Affinity: -4.80411 GNINA Scored Affinity: -1.10061 Adjusted Dock Score: 0.691005 Good Docking Quality: False Synthesis Accessibility Score: 5.718675392668515 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1388888888888889 Overall Score: 0.5651271301629219 Epoxide Ring Present: False PAINS: False logP: 0.3318000000000018 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.33122996835385815 TPSA: 68.43 AMES: 0.8655521154403687 BBB Martins: 0.5787797391414642 Bioavailability Ma: 0.9280462026596069 Carcinogens Lagunin: 0.6593827128410339 ClinTox: 0.42775578498840333 Top Similarities: [ { "cid": 21387146, "canonical_smiles": "CCC(C)N=NC(C)(CC)NC(=O)N(C1CCCC1)N", "iupac_name": "1-amino-3-[2-(butan-2-yldiazenyl)butan-2-yl]-1-cyclopentylurea", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 21340657, "canonical_smiles": "C[N+]12CC[N+](CC1)(CC2)CC(=O)NCCCCN=CN", "iupac_name": "N-[4-(aminomethylideneamino)butyl]-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide", "tanimoto_similarity": 0.11594202898550725 }, { "cid": 21334583, "canonical_smiles": "CCN(CC1CCC(CC1)CN=C(N)N)C(=O)N(C)C", "iupac_name": "1-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]-1-ethyl-3,3-dimethylurea", "tanimoto_similarity": 0.08823529411764706 } ]
219	C16H29N3O2	-2.3	-4.31227	4.931879780282041	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)CCCC[C@H1]1CCC2CC2C(OCCC=O)C=C FDA Approved: False Molecular Formula: C16H29N3O2 Molecular Weight: 295.427 DiffDock Confidence: -2.3 GNINA Minimized Affinity: -4.31227 GNINA Scored Affinity: 2.64395 Adjusted Dock Score: 0.6946486363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.931879780282041 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5641465074078739 Epoxide Ring Present: False PAINS: False logP: 1.7956999999999992 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2937306200759765 TPSA: 67.59 AMES: 0.9391056776046753 BBB Martins: 0.5868382334709168 Bioavailability Ma: 0.9341115355491638 Carcinogens Lagunin: 0.6882963538169861 ClinTox: 0.7483124971389771 Top Similarities: []
220	C18H30N6	-2.79	-4.57711	5.5272937602199805	Moderate	0.13953488372093023	False	True
AI Model: v1 @ 0.1 SMILES: NN=NC=NCC1CC[C@H1]1C=CC(N)CCCCC(C)[NH1]C=2C=C=2 FDA Approved: False Molecular Formula: C18H30N6 Molecular Weight: 330.48 DiffDock Confidence: -2.79 GNINA Minimized Affinity: -4.57711 GNINA Scored Affinity: 0.50432 Adjusted Dock Score: 0.6821868181818183 Good Docking Quality: False Synthesis Accessibility Score: 5.5272937602199805 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13953488372093023 Overall Score: 0.563745136371433 Epoxide Ring Present: False PAINS: True logP: 2.8414 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.07491753865879934 TPSA: 101.14999999999999 AMES: 0.8129188895225525 BBB Martins: 0.7149182081222534 Bioavailability Ma: 0.7901146888732911 Carcinogens Lagunin: 0.2933862566947937 ClinTox: 0.5094752609729767 Top Similarities: [ { "cid": 46982528, "canonical_smiles": "CC(C)CC1=CN(N=N1)C2CCN(CC2)C(C)CCN3C=CC=N3", "iupac_name": "4-[4-(2-methylpropyl)triazol-1-yl]-1-(4-pyrazol-1-ylbutan-2-yl)piperidine", "tanimoto_similarity": 0.13953488372093023 }, { "cid": 44481763, "canonical_smiles": "C1CCC(CC1)CCCN=C(NCCCCC2=CN=CN2)NC#N", "iupac_name": "1-cyano-2-(3-cyclohexylpropyl)-3-[4-(1H-imidazol-5-yl)butyl]guanidine", "tanimoto_similarity": 0.10752688172043011 }, { "cid": 467766, "canonical_smiles": "CCCCCCC1=C(N=C2C(=N1)C(=NC(=N2)N)N)CCCCCC", "iupac_name": "6,7-dihexylpteridine-2,4-diamine", "tanimoto_similarity": 0.08 } ]
221	C7H19N4NaO4+2	-0.95	-3.1076	5.323670121144396	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: [NH3+1]C=NCCN=O.CCON[Na+1](COC)=O FDA Approved: False Molecular Formula: C7H19N4NaO4+2 Molecular Weight: 246.243 DiffDock Confidence: -0.95 GNINA Minimized Affinity: -3.1076 GNINA Scored Affinity: -1.066 Adjusted Dock Score: 0.7073909090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.323670121144396 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5637225326614377 Epoxide Ring Present: False PAINS: False logP: -3.9603999999999964 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.11311060612936615 TPSA: 116.99000000000001 AMES: 0.9321959853172302 BBB Martins: 0.32262894362211225 Bioavailability Ma: 0.6791980266571045 Carcinogens Lagunin: 0.6617954254150391 ClinTox: 0.009148217840993312 Top Similarities: []
222	C6H11N4NaO3+	-1.39	-3.25178	4.910328818540371	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC=NNN=O.[Na+1]N=C(C)OC=O FDA Approved: False Molecular Formula: C6H11N4NaO3+ Molecular Weight: 210.16899999999998 DiffDock Confidence: -1.39 GNINA Minimized Affinity: -3.25178 GNINA Scored Affinity: -1.47412 Adjusted Dock Score: 0.6919445454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.910328818540371 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5628677585778907 Epoxide Ring Present: False PAINS: False logP: -2.300699999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.14093269174261358 TPSA: 92.48000000000002 AMES: 0.9807534575462341 BBB Martins: 0.9013466596603393 Bioavailability Ma: 0.9350937962532043 Carcinogens Lagunin: 0.8888496041297913 ClinTox: 0.08969315849244594 Top Similarities: []
223	C7H21N7O	-1.96	-3.81061	4.823173900792694	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNCCCNN(C)N)C=O FDA Approved: False Molecular Formula: C7H21N7O Molecular Weight: 219.293 DiffDock Confidence: -1.96 GNINA Minimized Affinity: -3.81061 GNINA Scored Affinity: 9.8011 Adjusted Dock Score: 0.6888459090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.823173900792694 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5627904208914756 Epoxide Ring Present: False PAINS: False logP: -2.9701999999999966 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.07603269737146315 TPSA: 106.47999999999999 AMES: 0.9918339610099792 BBB Martins: 0.4154513649642467 Bioavailability Ma: 0.9712348699569702 Carcinogens Lagunin: 0.9852173089981079 ClinTox: 0.17964096199721097 Top Similarities: []
224	C9H15N4O5P	-2.02	-4.11468	5.793000732392593	Moderate	0.09333333333333334	False	False
AI Model: v2 @ 0.7 SMILES: CCC=CN(CC=O)OCONPC=NON=C=O FDA Approved: False Molecular Formula: C9H15N4O5P Molecular Weight: 290.216 DiffDock Confidence: -2.02 GNINA Minimized Affinity: -4.11468 GNINA Scored Affinity: 4.95764 Adjusted Dock Score: 0.6996672727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.793000732392593 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09333333333333334 Overall Score: 0.5622725998862252 Epoxide Ring Present: False PAINS: False logP: 0.6255 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.10687655571107553 TPSA: 101.82 AMES: 0.9781599402427673 BBB Martins: 0.827675175666809 Bioavailability Ma: 0.8640928864479065 Carcinogens Lagunin: 0.7683167338371277 ClinTox: 0.21349709779024123 Top Similarities: [ { "cid": 3011366, "canonical_smiles": "C=CC1=C(N=C(N=C1OCCOCP(=O)(O)O)N)N", "iupac_name": "2-(2,6-diamino-5-ethenylpyrimidin-4-yl)oxyethoxymethylphosphonic acid", "tanimoto_similarity": 0.09333333333333334 }, { "cid": 3011365, "canonical_smiles": "C=CC1=C(N=C(N(C1=O)CCOCP(=O)(O)O)N)N", "iupac_name": "2-(2,4-diamino-5-ethenyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 135965981, "canonical_smiles": "CC(CN1CNC2=C1N=CNC2=O)OCP(=O)(O)O", "iupac_name": "[(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid", "tanimoto_similarity": 0.07228915662650602 } ]
225	C3H6N2O	-0.91	-1.75583	4.69349304828616	Moderate	0.15384615384615385	False	False
AI Model: v3 @ 0.7 SMILES: CNC=NC=O FDA Approved: False Molecular Formula: C3H6N2O Molecular Weight: 86.094 DiffDock Confidence: -0.91 GNINA Minimized Affinity: -1.75583 GNINA Scored Affinity: 1.44715 Adjusted Dock Score: 0.6479468181818181 Good Docking Quality: False Synthesis Accessibility Score: 4.69349304828616 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15384615384615385 Overall Score: 0.5621647315998569 Epoxide Ring Present: False PAINS: False logP: -0.6095000000000002 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2765236644967238 TPSA: 41.46 AMES: 0.3671733856201172 BBB Martins: 0.9614978671073914 Bioavailability Ma: 0.904061496257782 Carcinogens Lagunin: 0.21593669354915618 ClinTox: 0.02406574310734868 Top Similarities: [ { "cid": 20678, "canonical_smiles": "CN(C=C)N=O", "iupac_name": "N-ethenyl-N-methylnitrous amide", "tanimoto_similarity": 0.15384615384615385 }, { "cid": 27135, "canonical_smiles": "C1CN(C1)N=O", "iupac_name": "1-nitrosoazetidine", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 8453, "canonical_smiles": "C1CNC(=O)N1", "iupac_name": "imidazolidin-2-one", "tanimoto_similarity": 0.04 } ]
226	C7H16N3O	-2.51	-2.81477	3.7747695670664605	Easy	0.15384615384615385	False	False
AI Model: v2 @ 0.4 SMILES: CNN[C@H1]CCNCCC=O FDA Approved: False Molecular Formula: C7H16N3O Molecular Weight: 158.22500000000002 DiffDock Confidence: -2.51 GNINA Minimized Affinity: -2.81477 GNINA Scored Affinity: -1.70857 Adjusted Dock Score: 0.6160804545454546 Good Docking Quality: False Synthesis Accessibility Score: 3.7747695670664605 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.15384615384615385 Overall Score: 0.5618676725966584 Epoxide Ring Present: False PAINS: False logP: -0.55911 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.25171679822670817 TPSA: 53.16 AMES: 0.9301509737968445 BBB Martins: 0.38722872734069824 Bioavailability Ma: 0.9081938624382019 Carcinogens Lagunin: 0.9604853510856628 ClinTox: 0.10955805629491806 Top Similarities: [ { "cid": 9207782, "canonical_smiles": "CCNC(=O)N1CC[NH2+]CC1", "iupac_name": "N-ethylpiperazin-4-ium-1-carboxamide", "tanimoto_similarity": 0.15384615384615385 }, { "cid": 19009671, "canonical_smiles": "CC(=O)N1CC[N+](CC1)(C)N", "iupac_name": "1-(4-amino-4-methylpiperazin-4-ium-1-yl)ethanone", "tanimoto_similarity": 0.07894736842105263 }, { "cid": 28200801, "canonical_smiles": "CN1CCN(CC1)C(=O)C[NH3+]", "iupac_name": "[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azanium", "tanimoto_similarity": 0.07692307692307693 } ]
227	C10H28N8O	-2.69	-3.93651	3.974693139328714	Easy	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNCNCNNCCCNCNCCNC=O FDA Approved: False Molecular Formula: C10H28N8O Molecular Weight: 276.389 DiffDock Confidence: -2.69 GNINA Minimized Affinity: -3.93651 GNINA Scored Affinity: -0.40053 Adjusted Dock Score: 0.6580686363636364 Good Docking Quality: False Synthesis Accessibility Score: 3.974693139328714 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5616403216512811 Epoxide Ring Present: False PAINS: False logP: -3.4179999999999957 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.0636540109555953 TPSA: 113.31 AMES: 0.9778435587882995 BBB Martins: 0.42726643234491346 Bioavailability Ma: 0.8658469676971435 Carcinogens Lagunin: 0.9616419553756714 ClinTox: 0.04235577108338475 Top Similarities: []
228	C6H10O3-2	-0.62	-2.07626	4.550772762470311	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: CCC#CO[O-1].CC[O-1] FDA Approved: False Molecular Formula: C6H10O3-2 Molecular Weight: 130.14299999999997 DiffDock Confidence: -0.62 GNINA Minimized Affinity: -2.07626 GNINA Scored Affinity: -1.2614 Adjusted Dock Score: 0.6770118181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.550772762470311 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5611516204299527 Epoxide Ring Present: False PAINS: False logP: -0.9841999999999997 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.24031933020484716 TPSA: 55.349999999999994 AMES: 0.26386700570583344 BBB Martins: 0.9224336981773377 Bioavailability Ma: 0.8877837538719178 Carcinogens Lagunin: 0.519736398756504 ClinTox: 0.0060908269311767075 Top Similarities: []
229	C12H25N3O2	-2.53	-3.92333	4.217036062468145	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CCC1C[C@H1](OCC)CCCC1C=O FDA Approved: False Molecular Formula: C12H25N3O2 Molecular Weight: 243.35099999999994 DiffDock Confidence: -2.53 GNINA Minimized Affinity: -3.92333 GNINA Scored Affinity: 0.33666 Adjusted Dock Score: 0.6654695454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.217036062468145 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5610655142683847 Epoxide Ring Present: False PAINS: False logP: 0.8362999999999989 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.312503448422036 TPSA: 81.58000000000001 AMES: 0.8561590433120727 BBB Martins: 0.7214154720306396 Bioavailability Ma: 0.9681214213371276 Carcinogens Lagunin: 0.7219288647174835 ClinTox: 0.30724674463272095 Top Similarities: []
230	C15H26N4O2	-2.3	-4.31334	5.0821575535613945	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CC1CC[C@H1]1CCCC(O)C(=O)C(C)[NH1]C=2C=C=2 FDA Approved: False Molecular Formula: C15H26N4O2 Molecular Weight: 294.399 DiffDock Confidence: -2.3 GNINA Minimized Affinity: -4.31334 GNINA Scored Affinity: 9.04919 Adjusted Dock Score: 0.6946972727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.0821575535613945 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.560838614971363 Epoxide Ring Present: False PAINS: False logP: 0.19299999999999945 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.26044467078854594 TPSA: 104.61000000000001 AMES: 0.8577473282814025 BBB Martins: 0.4881009578704834 Bioavailability Ma: 0.9364016771316528 Carcinogens Lagunin: 0.7466759085655212 ClinTox: 0.5971568375825882 Top Similarities: []
231	C6H20N8O	-1.76	-3.81881	5.2428136756519805	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNNCCNN(C)N)C=O FDA Approved: False Molecular Formula: C6H20N8O Molecular Weight: 220.281 DiffDock Confidence: -1.76 GNINA Minimized Affinity: -3.81881 GNINA Scored Affinity: 15.67747 Adjusted Dock Score: 0.6992186363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.2428136756519805 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5602073652885419 Epoxide Ring Present: False PAINS: False logP: -3.855699999999997 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.06522827281062826 TPSA: 118.50999999999999 AMES: 0.99501633644104 BBB Martins: 0.3485120289027691 Bioavailability Ma: 0.9700068831443787 Carcinogens Lagunin: 0.9881983518600463 ClinTox: 0.11846137610264122 Top Similarities: []
232	C10H19N3O	-1.58	-3.63786	5.284080473352661	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N1C(C)(N)CC[C@@H1]1C2NC2CCC=O FDA Approved: False Molecular Formula: C10H19N3O Molecular Weight: 197.28199999999998 DiffDock Confidence: -1.58 GNINA Minimized Affinity: -3.63786 GNINA Scored Affinity: -1.46753 Adjusted Dock Score: 0.6999936363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.284080473352661 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5597940753396378 Epoxide Ring Present: False PAINS: False logP: -0.26720000000000077 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.4282221455287458 TPSA: 77.06 AMES: 0.5536111027002335 BBB Martins: 0.3408360958099365 Bioavailability Ma: 0.8827311754226684 Carcinogens Lagunin: 0.19319797046482562 ClinTox: 0.0475281223654747 Top Similarities: []
233	C3H7N3O	-0.55	-3.05078	6.01584224690515	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: N12NCNC1(C)O2 FDA Approved: False Molecular Formula: C3H7N3O Molecular Weight: 101.109 DiffDock Confidence: -0.55 GNINA Minimized Affinity: -3.05078 GNINA Scored Affinity: -1.63166 Adjusted Dock Score: 0.7248081818181819 Good Docking Quality: False Synthesis Accessibility Score: 6.01584224690515 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5596621571394815 Epoxide Ring Present: False PAINS: False logP: -1.0274000000000003 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3827520093411325 TPSA: 39.6 AMES: 0.9913555264472962 BBB Martins: 0.7765884876251221 Bioavailability Ma: 0.9831857681274414 Carcinogens Lagunin: 0.504836356639862 ClinTox: 0.12990376204252244 Top Similarities: []
234	C7H12N2O	-0.55	-3.03634	5.999719773290907	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1C(N2)(C)CCC2C1C=O FDA Approved: False Molecular Formula: C7H12N2O Molecular Weight: 140.18599999999998 DiffDock Confidence: -0.55 GNINA Minimized Affinity: -3.03634 GNINA Scored Affinity: -0.93036 Adjusted Dock Score: 0.7241518181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.999719773290907 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5595937979672727 Epoxide Ring Present: False PAINS: False logP: -0.37470000000000026 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.48798627828730545 TPSA: 41.129999999999995 AMES: 0.6585013210773468 BBB Martins: 0.6998496651649475 Bioavailability Ma: 0.8725993394851684 Carcinogens Lagunin: 0.14759486354887486 ClinTox: 0.02755468524992466 Top Similarities: []
235	CH4N5O-	-0.44	-2.63923	5.633321562232581	Moderate	0.0	False	True
AI Model: v1 @ 1.0 SMILES: NN=NN=NC[O-1] FDA Approved: False Molecular Formula: CH4N5O- Molecular Weight: 102.077 DiffDock Confidence: -0.44 GNINA Minimized Affinity: -2.63923 GNINA Scored Affinity: 5.35816 Adjusted Dock Score: 0.7116013636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.633321562232581 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5595781849806901 Epoxide Ring Present: False PAINS: True logP: -1.0027000000000001 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.27443130284887307 TPSA: 98.52 AMES: 0.999312961101532 BBB Martins: 0.9381816267967225 Bioavailability Ma: 0.9928460121154785 Carcinogens Lagunin: 0.8886143088340759 ClinTox: 0.01236743686022237 Top Similarities: []
236	C17H37N5O	-2.47	-3.99941	4.480434504252277	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NN(C)CCCCC(CCCC)CCC(N)C(NC=O)C(C1)[NH1]1 FDA Approved: False Molecular Formula: C17H37N5O Molecular Weight: 327.517 DiffDock Confidence: -2.47 GNINA Minimized Affinity: -3.99941 GNINA Scored Affinity: 1.57571 Adjusted Dock Score: 0.6719277272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.480434504252277 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5594100337438889 Epoxide Ring Present: False PAINS: False logP: 0.9625000000000028 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.11782946862508581 TPSA: 106.32 AMES: 0.4481043636798859 BBB Martins: 0.7307022213935852 Bioavailability Ma: 0.7956283390522003 Carcinogens Lagunin: 0.5622939318418503 ClinTox: 0.4596530169248581 Top Similarities: []
237	C5H18N8O	-1.69	-3.30436	5.248451112232798	Moderate	0.07692307692307693	False	False
AI Model: v4 @ 0.4 SMILES: CNCC(NNNCNNNC)N=O FDA Approved: False Molecular Formula: C5H18N8O Molecular Weight: 206.25400000000002 DiffDock Confidence: -1.69 GNINA Minimized Affinity: -3.30436 GNINA Scored Affinity: 0.89726 Adjusted Dock Score: 0.6793345454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.248451112232798 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07692307692307693 Overall Score: 0.5586958913676316 Epoxide Ring Present: False PAINS: False logP: -2.9167999999999976 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.08803822197615058 TPSA: 113.63999999999999 AMES: 0.9993276953697204 BBB Martins: 0.2151654589921236 Bioavailability Ma: 0.9835662126541138 Carcinogens Lagunin: 0.9970411777496337 ClinTox: 0.09623999339528382 Top Similarities: [ { "cid": 163761549, "canonical_smiles": "C(CN[NH+]([NH-])NNC(=NCCO)N)N", "iupac_name": "[(2-aminoethylamino)-[2-[N'-(2-hydroxyethyl)carbamimidoyl]hydrazinyl]azaniumyl]azanide", "tanimoto_similarity": 0.07692307692307693 } ]
238	C19H33N5O	-3.31	-4.99073	4.613761055820985	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NCCCC[C@H1]1CCC=CC(=O)CCCCC(C)[NH1]C=2C=C=2 FDA Approved: False Molecular Formula: C19H33N5O Molecular Weight: 347.50700000000006 DiffDock Confidence: -3.31 GNINA Minimized Affinity: -4.99073 GNINA Scored Affinity: 16.26099 Adjusted Dock Score: 0.6749877272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.613761055820985 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5584362214868064 Epoxide Ring Present: False PAINS: False logP: 2.2203999999999997 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.19854462329652137 TPSA: 82.42 AMES: 0.9602151274681091 BBB Martins: 0.5487322807312012 Bioavailability Ma: 0.832558786869049 Carcinogens Lagunin: 0.6915123581886291 ClinTox: 0.6146235048770905 Top Similarities: []
239	C20H37N5O2+	-2.48	-3.85691	5.49412517782095	Moderate	0.1702127659574468	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CC1CC[C@H1]1CCCC(O)(C(=O)C(C)[NH1]C=2C=C=2)CCCC[C@@H1][NH3+1] FDA Approved: False Molecular Formula: C20H37N5O2+ Molecular Weight: 379.5490000000002 DiffDock Confidence: -2.48 GNINA Minimized Affinity: -3.85691 GNINA Scored Affinity: -1.85017 Adjusted Dock Score: 0.6649504545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.49412517782095 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1702127659574468 Overall Score: 0.5578802619521415 Epoxide Ring Present: False PAINS: False logP: 0.5272900000000023 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.12198481163250242 TPSA: 132.25 AMES: 0.6698506951332093 BBB Martins: 0.23919441401958466 Bioavailability Ma: 0.6277807295322418 Carcinogens Lagunin: 0.5639535129070282 ClinTox: 0.10976640358567238 Top Similarities: [ { "cid": 18603358, "canonical_smiles": "CC(C)CN(CC(C(CC1CCCCC1)N)O)C(=O)NCCC2=CN=CN2", "iupac_name": "1-[(2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutyl]-3-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)urea", "tanimoto_similarity": 0.1702127659574468 }, { "cid": 118263974, "canonical_smiles": "CC(=CC(=C(N)N1CCC(C(C1)OC)NC2CCCCC2)C(=O)N(C)C)N", "iupac_name": "(Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]-N,N-dimethylpent-3-enamide", "tanimoto_similarity": 0.13186813186813187 }, { "cid": 102304248, "canonical_smiles": "C1=CC(=CC=C1C(=O)NCCCNCCCNCCCNCCCCN)O", "iupac_name": "N-[3-[3-[3-(4-aminobutylamino)propylamino]propylamino]propyl]-4-hydroxybenzamide", "tanimoto_similarity": 0.13157894736842105 } ]
240	C7H21N7O	-1.28	-3.03286	5.0123056081097666	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNNCCNN(C)C)C=O FDA Approved: False Molecular Formula: C7H21N7O Molecular Weight: 219.293 DiffDock Confidence: -1.28 GNINA Minimized Affinity: -3.03286 GNINA Scored Affinity: 7.08671 Adjusted Dock Score: 0.6874936363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.0123056081097666 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.55770851678948 Epoxide Ring Present: False PAINS: False logP: -3.099599999999996 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.09960703940466842 TPSA: 92.48999999999998 AMES: 0.9772613048553467 BBB Martins: 0.29987312480807304 Bioavailability Ma: 0.9643078207969665 Carcinogens Lagunin: 0.967955720424652 ClinTox: 0.07687694802880288 Top Similarities: []
241	C5H15N5O	-3.2	-3.87846	4.377599840019314	Moderate	0.15384615384615385	False	False
AI Model: v4 @ 0.1 SMILES: CNNCNNNCCC=O FDA Approved: False Molecular Formula: C5H15N5O Molecular Weight: 161.209 DiffDock Confidence: -3.2 GNINA Minimized Affinity: -3.87846 GNINA Scored Affinity: 24.66826 Adjusted Dock Score: 0.62993 Good Docking Quality: False Synthesis Accessibility Score: 4.377599840019314 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15384615384615385 Overall Score: 0.5574736488542716 Epoxide Ring Present: False PAINS: False logP: -2.1442999999999977 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.12095073252270759 TPSA: 77.22 AMES: 0.9949373006820679 BBB Martins: 0.33682344257831576 Bioavailability Ma: 0.9496981739997864 Carcinogens Lagunin: 0.9895448088645935 ClinTox: 0.06902621937915683 Top Similarities: [ { "cid": 87273703, "canonical_smiles": "C(CNCCNNC(=O)N)N", "iupac_name": "[2-(2-aminoethylamino)ethylamino]urea", "tanimoto_similarity": 0.15384615384615385 }, { "cid": 55279619, "canonical_smiles": "CC(C)(CNNC(=NN)N)O", "iupac_name": "2-amino-1-[(2-hydroxy-2-methylpropyl)amino]guanidine", "tanimoto_similarity": 0.125 }, { "cid": 72993383, "canonical_smiles": "CC(C)(CNNC(=NN)N)O", "iupac_name": "2-amino-1-[(2-hydroxy-2-methylpropyl)amino]guanidine", "tanimoto_similarity": 0.125 } ]
242	C12H31N11O3	-3.29	-4.98493	4.682472566386737	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CCNCCNNNNCNCN(N=O)NNCCCCC=NOC=O FDA Approved: False Molecular Formula: C12H31N11O3 Molecular Weight: 377.45400000000024 DiffDock Confidence: -3.29 GNINA Minimized Affinity: -4.98493 GNINA Scored Affinity: 3.95012 Adjusted Dock Score: 0.6757240909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.682472566386737 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5573879353934261 Epoxide Ring Present: False PAINS: False logP: -2.474399999999994 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.02020625628906746 TPSA: 167.56999999999996 AMES: 0.9969660878181458 BBB Martins: 0.20389632247388362 Bioavailability Ma: 0.7561199069023132 Carcinogens Lagunin: 0.977601420879364 ClinTox: 0.33286609314382076 Top Similarities: []
243	C7H15N4O2-	-1.85	-3.48573	5.6805366670820305	Moderate	0.12962962962962962	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NN1CC(CC)[O-1].C1[N+1][O-1] FDA Approved: False Molecular Formula: C7H15N4O2- Molecular Weight: 187.22299999999998 DiffDock Confidence: -1.85 GNINA Minimized Affinity: -3.48573 GNINA Scored Affinity: 20.02537 Adjusted Dock Score: 0.6795786363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.6805366670820305 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12962962962962962 Overall Score: 0.557158632145652 Epoxide Ring Present: False PAINS: False logP: -1.5684999999999985 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3839878698888839 TPSA: 101.84 AMES: 0.960192608833313 BBB Martins: 0.6184103131294251 Bioavailability Ma: 0.9446197390556336 Carcinogens Lagunin: 0.9302985906600952 ClinTox: 0.08636808842420578 Top Similarities: [ { "cid": 60105541, "canonical_smiles": "CN=C(N)NCCCC(C(=O)[O-])N", "iupac_name": "(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoate", "tanimoto_similarity": 0.12962962962962962 }, { "cid": 5288816, "canonical_smiles": "CNC(CCCN=C(N)N)C(=O)[O-]", "iupac_name": "(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoate", "tanimoto_similarity": 0.11320754716981132 }, { "cid": 134896612, "canonical_smiles": "CC[N+](CC)(CCN=[N+]=[N-])C(=O)O", "iupac_name": "2-azidoethyl-carboxy-diethylazanium", "tanimoto_similarity": 0.09803921568627451 } ]
244	C8H25N9O	-1.81	-3.95243	5.487451449010348	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNNC)NNC(C)N(C)NCC=O FDA Approved: False Molecular Formula: C8H25N9O Molecular Weight: 263.35 DiffDock Confidence: -1.81 GNINA Minimized Affinity: -3.95243 GNINA Scored Affinity: 0.86449 Adjusted Dock Score: 0.7027922727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.487451449010348 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5570938339613862 Epoxide Ring Present: False PAINS: False logP: -3.7018999999999957 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.10154517098192228 TPSA: 116.54999999999998 AMES: 0.9708636999130249 BBB Martins: 0.1603735599666834 Bioavailability Ma: 0.958750593662262 Carcinogens Lagunin: 0.9646631360054017 ClinTox: 0.028302935278043152 Top Similarities: []
245	C15H32N10O6	-3.5	-4.80727	4.642742812474083	Moderate	0.06896551724137931	False	False
AI Model: v1 @ 1.0 SMILES: N1NNCNNC=O.CCCC(C)ONC(=O)[C@@H1](N)NC(=O)[C@H1](CCC(N)=O)NC1=O FDA Approved: False Molecular Formula: C15H32N10O6 Molecular Weight: 448.4850000000002 DiffDock Confidence: -3.5 GNINA Minimized Affinity: -4.80727 GNINA Scored Affinity: 10.815 Adjusted Dock Score: 0.6571486363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.642742812474083 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06896551724137931 Overall Score: 0.5565416009453686 Epoxide Ring Present: False PAINS: False logP: -4.2255999999999965 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 10.0 Lipinski: 3.0 QED: 0.044442766673632096 TPSA: 242.86 AMES: 0.9809333562850953 BBB Martins: 0.5971171915531158 Bioavailability Ma: 0.8828789472579956 Carcinogens Lagunin: 0.8075934529304505 ClinTox: 0.5170003533363342 Top Similarities: [ { "cid": 11328354, "canonical_smiles": "C1C(C(C(C(C1N=C(N)N)OC2C(C(C(C(O2)CN)O)O)N=C(N)N)O)O)N=C(N)N", "iupac_name": "2-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-2-[(1R,2R,3S,4R,6S)-4,6-bis(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]guanidine", "tanimoto_similarity": 0.06896551724137931 }, { "cid": 23645956, "canonical_smiles": "C1C(C(C(C(C1N=C(N)N)OC2C(C(C(C(O2)CN=C(N)N)O)O)N)O)O)N=C(N)N", "iupac_name": "2-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-bis(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]guanidine", "tanimoto_similarity": 0.05555555555555555 }, { "cid": 23645957, "canonical_smiles": "C1C(C(C(C(C1N=C(N)N)O)O)OC2C(C(C(C(O2)CN=C(N)N)O)O)N=C(N)N)N", "iupac_name": "2-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine", "tanimoto_similarity": 0.05434782608695652 } ]
246	C11H20N5O5P	-1.47	-3.95238	6.742944800025648	Difficult	0.10416666666666667	False	False
AI Model: v2 @ 0.7 SMILES: C1CN=CN(NCC=O)[C@@H1]COO[C@@H1]1O[C@@H1]ONPC=NC FDA Approved: False Molecular Formula: C11H20N5O5P Molecular Weight: 333.28499999999997 DiffDock Confidence: -1.47 GNINA Minimized Affinity: -3.95238 GNINA Scored Affinity: 6.05409 Adjusted Dock Score: 0.7197899999999999 Good Docking Quality: False Synthesis Accessibility Score: 6.742944800025648 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.10416666666666667 Overall Score: 0.5558675044438744 Epoxide Ring Present: False PAINS: False logP: -0.2313199999999983 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.14881522853520077 TPSA: 106.01000000000002 AMES: 0.981715202331543 BBB Martins: 0.31246730238199233 Bioavailability Ma: 0.9360512971878052 Carcinogens Lagunin: 0.7325702667236328 ClinTox: 0.38511170223355295 Top Similarities: [ { "cid": 135965953, "canonical_smiles": "CC(C)OP(=O)(COCCN1CNC2=C1N=C(NC2=O)N)O", "iupac_name": "2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid", "tanimoto_similarity": 0.10416666666666667 }, { "cid": 57104796, "canonical_smiles": "CC(C(=O)N1C=C(N=C1)CC(C(=O)NC(C)P(=O)(O)O)N)N", "iupac_name": "[(1R)-1-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoyl]amino]ethyl]phosphonic acid", "tanimoto_similarity": 0.10112359550561797 }, { "cid": 53844585, "canonical_smiles": "CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(C)P(=O)(O)O)N", "iupac_name": "[(1R)-1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]phosphonic acid", "tanimoto_similarity": 0.1 } ]
247	C7H21N7O	-2.03	-3.5573	4.716636189723276	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCCCNNN(C)N)C=O FDA Approved: False Molecular Formula: C7H21N7O Molecular Weight: 219.29300000000003 DiffDock Confidence: -2.03 GNINA Minimized Affinity: -3.5573 GNINA Scored Affinity: -0.35269 Adjusted Dock Score: 0.6738318181818181 Good Docking Quality: False Synthesis Accessibility Score: 4.716636189723276 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5553987664909978 Epoxide Ring Present: False PAINS: False logP: -2.9701999999999966 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.07603269737146315 TPSA: 106.47999999999999 AMES: 0.9911972641944885 BBB Martins: 0.4426078639924526 Bioavailability Ma: 0.9682684302330017 Carcinogens Lagunin: 0.9881979584693908 ClinTox: 0.15069415364414454 Top Similarities: []
248	C16H32N4O+	-2.68	-4.71501	5.308382221759125	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)C1CCC[C@H1]1C2CCC(C)(C=O)CCCC2[C@@H1][NH3+1] FDA Approved: False Molecular Formula: C16H32N4O+ Molecular Weight: 296.45899999999995 DiffDock Confidence: -2.68 GNINA Minimized Affinity: -4.71501 GNINA Scored Affinity: 18.03467 Adjusted Dock Score: 0.693955 Good Docking Quality: False Synthesis Accessibility Score: 5.308382221759125 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5553289228497973 Epoxide Ring Present: False PAINS: False logP: 1.0098900000000004 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.4093151256760894 TPSA: 99.99 AMES: 0.41403374671936033 BBB Martins: 0.18931771218776702 Bioavailability Ma: 0.6755471229553223 Carcinogens Lagunin: 0.4668388158082962 ClinTox: 0.03829913698136807 Top Similarities: []
249	C5H14N3+	-0.69	-2.89558	5.802700397289397	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1C(N)(C)CC[C@H1]1[NH3+1] FDA Approved: False Molecular Formula: C5H14N3+ Molecular Weight: 116.188 DiffDock Confidence: -0.69 GNINA Minimized Affinity: -2.89558 GNINA Scored Affinity: -2.18425 Adjusted Dock Score: 0.7107536363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.802700397289397 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5552631881410438 Epoxide Ring Present: False PAINS: False logP: -1.3872999999999989 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.36472611971628666 TPSA: 65.69 AMES: 0.1563576329383068 BBB Martins: 0.24179137349128724 Bioavailability Ma: 0.6597974002361298 Carcinogens Lagunin: 0.07484577862196602 ClinTox: 0.00023121909333836398 Top Similarities: []
250	C7H23N9O	-2.82	-4.43058	4.728874274148248	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNCNNNCNCCNN(C)NC=O FDA Approved: False Molecular Formula: C7H23N9O Molecular Weight: 249.323 DiffDock Confidence: -2.82 GNINA Minimized Affinity: -4.43058 GNINA Scored Affinity: -1.38237 Adjusted Dock Score: 0.6740263636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.728874274148248 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5552532636047864 Epoxide Ring Present: False PAINS: False logP: -4.088799999999996 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.07134286534745804 TPSA: 116.54999999999998 AMES: 0.9882939457893372 BBB Martins: 0.4507815331220627 Bioavailability Ma: 0.9474523782730102 Carcinogens Lagunin: 0.976880955696106 ClinTox: 0.043668657052330674 Top Similarities: []
251	C7H20N6O	-3.4	-3.99195	4.065724372674387	Moderate	0.11363636363636363	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(NCCCCNNC)C=O FDA Approved: False Molecular Formula: C7H20N6O Molecular Weight: 204.27800000000002 DiffDock Confidence: -3.4 GNINA Minimized Affinity: -3.99195 GNINA Scored Affinity: 35.08168 Adjusted Dock Score: 0.6250886363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.065724372674387 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11363636363636363 Overall Score: 0.5552258599001652 Epoxide Ring Present: False PAINS: False logP: -1.9073999999999967 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1623312092136545 TPSA: 80.46000000000001 AMES: 0.9671815872192383 BBB Martins: 0.5461411625146866 Bioavailability Ma: 0.9400377392768859 Carcinogens Lagunin: 0.9620158553123475 ClinTox: 0.16301373559981586 Top Similarities: [ { "cid": 58766596, "canonical_smiles": "CNC(CC(C(N)N)C(N)N)C(=O)N", "iupac_name": "5,5-diamino-4-(diaminomethyl)-2-(methylamino)pentanamide", "tanimoto_similarity": 0.11363636363636363 }, { "cid": 161163964, "canonical_smiles": "CC(=O)NCCN.C(CN=C(N)N)N", "iupac_name": "N-(2-aminoethyl)acetamide;2-(2-aminoethyl)guanidine", "tanimoto_similarity": 0.10638297872340426 }, { "cid": 129658808, "canonical_smiles": "CN(C)N1CN(CN(C1)N(C)C)NO", "iupac_name": "N-[3,5-bis(dimethylamino)-1,3,5-triazinan-1-yl]hydroxylamine", "tanimoto_similarity": 0.07142857142857142 } ]
252	C5H13N6	-1.4	-3.08774	5.028998847463483	Moderate	0.0	False	True
AI Model: v2 @ 0.4 SMILES: CNN[C@H1]N=NNCCC=[NH1] FDA Approved: False Molecular Formula: C5H13N6 Molecular Weight: 157.20100000000002 DiffDock Confidence: -1.4 GNINA Minimized Affinity: -3.08774 GNINA Scored Affinity: -1.36248 Adjusted Dock Score: 0.6839881818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.028998847463483 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5550590104604075 Epoxide Ring Present: False PAINS: True logP: -0.17384000000000016 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1789871459048079 TPSA: 84.66 AMES: 0.9981097340583801 BBB Martins: 0.36292909979820254 Bioavailability Ma: 0.955771017074585 Carcinogens Lagunin: 0.9795175671577454 ClinTox: 0.13239136254414915 Top Similarities: []
253	C19H35N5O2S+	-2.91	-4.29103	5.636231622727395	Moderate	0.1797752808988764	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CC1CC[C@H1]1CCCC(O)(C(=O)C(C)[NH1]C=2C=C=2)CCCS[C@@H1][NH3+1] FDA Approved: False Molecular Formula: C19H35N5O2S+ Molecular Weight: 397.58900000000017 DiffDock Confidence: -2.91 GNINA Minimized Affinity: -4.29103 GNINA Scored Affinity: 0.52306 Adjusted Dock Score: 0.6631831818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.636231622727395 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1797752808988764 Overall Score: 0.5550079909227075 Epoxide Ring Present: False PAINS: False logP: 0.43779000000000207 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.11716697522692336 TPSA: 132.25 AMES: 0.5626260787248611 BBB Martins: 0.19840937107801437 Bioavailability Ma: 0.7816734790802002 Carcinogens Lagunin: 0.5174785614013672 ClinTox: 0.10382292568683624 Top Similarities: [ { "cid": 69027453, "canonical_smiles": "CCCCCNC(=O)C(C(C)C)N(C(=O)N(C)CC1=CSC(=N1)C(C)C)N", "iupac_name": "(2S)-2-[amino-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methyl-N-pentylbutanamide", "tanimoto_similarity": 0.1797752808988764 }, { "cid": 45172195, "canonical_smiles": "CC(C)S(=O)(=O)NCC1=NN=C2N1CCN(CC2)CC(C)CCC=C(C)C", "iupac_name": "N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide", "tanimoto_similarity": 0.12631578947368421 }, { "cid": 20368595, "canonical_smiles": "CC(C)(C)N=NC(C)(C)SCCOC(=O)CCC(C)(C#N)N=NC(C)(C)C", "iupac_name": "2-[2-(tert-butyldiazenyl)propan-2-ylsulfanyl]ethyl 4-(tert-butyldiazenyl)-4-cyanopentanoate", "tanimoto_similarity": 0.11904761904761904 } ]
254	C13H34N9O2P	-2.06	-4.69826	6.212121662369172	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNNN(N1NNC)OCCNC(CCN1)CC(PCCCC)N=O FDA Approved: False Molecular Formula: C13H34N9O2P Molecular Weight: 379.4500000000001 DiffDock Confidence: -2.06 GNINA Minimized Affinity: -4.69826 GNINA Scored Affinity: 4.14804 Adjusted Dock Score: 0.7241936363636364 Good Docking Quality: False Synthesis Accessibility Score: 6.212121662369172 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5549009378059376 Epoxide Ring Present: False PAINS: False logP: -0.45729999999999715 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.12188460276642406 TPSA: 117.32 AMES: 0.9858438491821289 BBB Martins: 0.2403130680322647 Bioavailability Ma: 0.8499231457710266 Carcinogens Lagunin: 0.865641963481903 ClinTox: 0.5081441931426525 Top Similarities: []
255	C15H33N5O	-4.72	-4.93448	4.165819973120932	Moderate	0.22580645161290322	False	False
AI Model: v1 @ 0.7 SMILES: N1[C@H1](N)CCCC[C@H1]1CCCCCCNN(N)CCC=O FDA Approved: False Molecular Formula: C15H33N5O Molecular Weight: 299.463 DiffDock Confidence: -4.72 GNINA Minimized Affinity: -4.93448 GNINA Scored Affinity: 4.62063 Adjusted Dock Score: 0.6019309090909092 Good Docking Quality: False Synthesis Accessibility Score: 4.165819973120932 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.22580645161290322 Overall Score: 0.5547745036927835 Epoxide Ring Present: False PAINS: False logP: 1.0232000000000003 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.19684535408789935 TPSA: 96.41 AMES: 0.9615499258041382 BBB Martins: 0.39097431004047395 Bioavailability Ma: 0.8808475732803345 Carcinogens Lagunin: 0.8339268088340759 ClinTox: 0.4864211201667786 Top Similarities: [ { "cid": 9839283, "canonical_smiles": "C1CC(NC1)C(=O)NCCCNCCCCNCCCN", "iupac_name": "(2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]pyrrolidine-2-carboxamide", "tanimoto_similarity": 0.22580645161290322 }, { "cid": 70658077, "canonical_smiles": "C1CC(NC1)C(=O)NCCCNCCCCNCCCN", "iupac_name": "N-[3-[4-(3-aminopropylamino)butylamino]propyl]pyrrolidine-2-carboxamide", "tanimoto_similarity": 0.22580645161290322 }, { "cid": 22381131, "canonical_smiles": "CCNCC(CNCC)(CNCC)CN1C(CNC1=O)C", "iupac_name": "1-[3-(ethylamino)-2,2-bis(ethylaminomethyl)propyl]-5-methylimidazolidin-2-one", "tanimoto_similarity": 0.125 } ]
256	C4H11N7	-1.41	-2.93605	5.3973556712848225	Moderate	0.08163265306122448	False	True
AI Model: v2 @ 0.4 SMILES: CNNNC=NN=NCC=[NH1] FDA Approved: False Molecular Formula: C4H11N7 Molecular Weight: 157.18100000000004 DiffDock Confidence: -1.41 GNINA Minimized Affinity: -2.93605 GNINA Scored Affinity: -1.33885 Adjusted Dock Score: 0.6765931818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.3973556712848225 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08163265306122448 Overall Score: 0.5543114512235614 Epoxide Ring Present: False PAINS: True logP: -0.7399299999999984 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.13430164463779598 TPSA: 97.01999999999998 AMES: 0.9981758952140808 BBB Martins: 0.39265224784612657 Bioavailability Ma: 0.9729458570480347 Carcinogens Lagunin: 0.9603901743888855 ClinTox: 0.20814089979976416 Top Similarities: [ { "cid": 72950957, "canonical_smiles": "CNCCN(C1=NNN=N1)N", "iupac_name": "2-[amino(2H-tetrazol-5-yl)amino]-N-methylethanamine", "tanimoto_similarity": 0.08163265306122448 }, { "cid": 155087575, "canonical_smiles": "CN1NC(=NN1)CN=C(N)N", "iupac_name": "2-[(2-methyl-1,3-dihydrotetrazol-5-yl)methyl]guanidine", "tanimoto_similarity": 0.06 }, { "cid": 21185480, "canonical_smiles": "CN.C1(=NC(=NC(=N1)N)N)N", "iupac_name": "methanamine;1,3,5-triazine-2,4,6-triamine", "tanimoto_similarity": 0.02857142857142857 } ]
257	C17H40N14O5S+	-2.86	-5.42203	6.031832587249288	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNNC(NCCCNNNONCC)NNC[C@@H1]CON(C=O)[N+1]CCC(=O)SC(C)C(N)=NN=O FDA Approved: False Molecular Formula: C17H40N14O5S+ Molecular Weight: 552.6670000000004 DiffDock Confidence: -2.86 GNINA Minimized Affinity: -5.42203 GNINA Scored Affinity: -2.0979 Adjusted Dock Score: 0.7170922727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.031832587249288 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5542914753338543 Epoxide Ring Present: False PAINS: False logP: -3.68651 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.008958588005852742 TPSA: 246.01999999999998 AMES: 0.9983413100242615 BBB Martins: 0.21777163520455362 Bioavailability Ma: 0.8995226502418519 Carcinogens Lagunin: 0.981503164768219 ClinTox: 0.6012212291359902 Top Similarities: []
258	C3H6N3O-	-0.75	-2.60772	5.59517176466173	Moderate	0.030303030303030304	False	False
AI Model: v1 @ 0.1 SMILES: NC=NC=NC[O-1] FDA Approved: False Molecular Formula: C3H6N3O- Molecular Weight: 100.101 DiffDock Confidence: -0.75 GNINA Minimized Affinity: -2.60772 GNINA Scored Affinity: -1.83891 Adjusted Dock Score: 0.6946690909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.59517176466173 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.030303030303030304 Overall Score: 0.5539654355327696 Epoxide Ring Present: False PAINS: False logP: -1.6805 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.33219327070931925 TPSA: 73.8 AMES: 0.7757038712501526 BBB Martins: 0.7525572896003723 Bioavailability Ma: 0.9015663743019104 Carcinogens Lagunin: 0.38617301881313326 ClinTox: 0.04963534390553832 Top Similarities: [ { "cid": 20242341, "canonical_smiles": "C1=C(C(=O)NN1)[NH3+]", "iupac_name": "(3-oxo-1,2-dihydropyrazol-4-yl)azanium", "tanimoto_similarity": 0.030303030303030304 }, { "cid": 91605683, "canonical_smiles": "C1C[N+](=O)C(=N1)N", "iupac_name": "1-oxo-4,5-dihydroimidazol-1-ium-2-amine", "tanimoto_similarity": 0.029411764705882353 }, { "cid": 199860, "canonical_smiles": "C[N+]1=NOC(=C1)N", "iupac_name": "3-methyloxadiazol-3-ium-5-amine", "tanimoto_similarity": 0.02857142857142857 } ]
259	CH5N3O2P-	-0.73	-2.29629	6.319600509601002	Difficult	0.19230769230769232	False	False
AI Model: v1 @ 1.0 SMILES: N=1N(N)C[O-1].P=1O FDA Approved: False Molecular Formula: CH5N3O2P- Molecular Weight: 122.044 DiffDock Confidence: -0.73 GNINA Minimized Affinity: -2.29629 GNINA Scored Affinity: 0.22511 Adjusted Dock Score: 0.6815131818181818 Good Docking Quality: False Synthesis Accessibility Score: 6.319600509601002 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.19230769230769232 Overall Score: 0.553616377370172 Epoxide Ring Present: False PAINS: False logP: -1.568 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.20040683984246868 TPSA: 84.91 AMES: 0.981386137008667 BBB Martins: 0.6436629593372345 Bioavailability Ma: 0.9485090970993042 Carcinogens Lagunin: 0.8628494381904602 ClinTox: 0.09603499751538039 Top Similarities: [ { "cid": 129686818, "canonical_smiles": "C(=N[P+](=O)O)(N)N", "iupac_name": "(diaminomethylideneamino)-hydroxy-oxophosphanium", "tanimoto_similarity": 0.19230769230769232 } ]
260	C18H32N2O	-3.16	-4.75459	4.773860331489685	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NC(C)(C1)CC[C@@H1]1CCC=CCC(=O)C(C)CC2[NH1]C2C FDA Approved: False Molecular Formula: C18H32N2O Molecular Weight: 292.467 DiffDock Confidence: -3.16 GNINA Minimized Affinity: -4.75459 GNINA Scored Affinity: 15.30959 Adjusted Dock Score: 0.6717540909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.773860331489685 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5527765961689161 Epoxide Ring Present: False PAINS: False logP: 3.186000000000001 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5332044516082666 TPSA: 65.03 AMES: 0.3077112317085266 BBB Martins: 0.8914197564125061 Bioavailability Ma: 0.8907360434532166 Carcinogens Lagunin: 0.11531073600053787 ClinTox: 0.4375671982765198 Top Similarities: []
261	C11H25N3O	-3.82	-4.41763	3.402183656890255	Easy	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCC(CCNCCNC(C)C)C=O FDA Approved: False Molecular Formula: C11H25N3O Molecular Weight: 215.341 DiffDock Confidence: -3.82 GNINA Minimized Affinity: -4.41763 GNINA Scored Affinity: 25.44994 Adjusted Dock Score: 0.6234377272727273 Good Docking Quality: False Synthesis Accessibility Score: 3.402183656890255 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5518526636852671 Epoxide Ring Present: False PAINS: False logP: -0.0013999999999987356 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.35455807339479567 TPSA: 53.16 AMES: 0.2374096117913723 BBB Martins: 0.4534053593873978 Bioavailability Ma: 0.9268847942352295 Carcinogens Lagunin: 0.6392352223396301 ClinTox: 0.09086163863539695 Top Similarities: []
262	C20H43N11O8S2	-2.68	-5.91594	7.1127648442312585	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNNNC(C1NC=2NCCC=2C)CNCNCNOCCSOCC([C@@H1])OON(CCN1)OOSC(C)ON=O FDA Approved: False Molecular Formula: C20H43N11O8S2 Molecular Weight: 629.7670000000003 DiffDock Confidence: -2.68 GNINA Minimized Affinity: -5.91594 GNINA Scored Affinity: 1.71182 Adjusted Dock Score: 0.7485427272727272 Good Docking Quality: False Synthesis Accessibility Score: 7.1127648442312585 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5507135539665781 Epoxide Ring Present: False PAINS: False logP: -1.5922099999999917 Hydrogen Bond Acceptors: 21.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.0415114281086851 TPSA: 205.54999999999995 AMES: 0.9530509114265442 BBB Martins: 0.13454736545681953 Bioavailability Ma: 0.7892428874969483 Carcinogens Lagunin: 0.4876292526721954 ClinTox: 0.4212303884327412 Top Similarities: []
263	C8H22N6O2	-2.86	-3.73262	4.787088469344613	Moderate	0.12244897959183673	False	False
AI Model: v4 @ 0.7 SMILES: CNNC(NCNCCNNOCC)C=O FDA Approved: False Molecular Formula: C8H22N6O2 Molecular Weight: 234.304 DiffDock Confidence: -2.86 GNINA Minimized Affinity: -3.73262 GNINA Scored Affinity: -1.74229 Adjusted Dock Score: 0.6403009090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.787088469344613 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12244897959183673 Overall Score: 0.550405416306875 Epoxide Ring Present: False PAINS: False logP: -2.582199999999996 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.09478222321554387 TPSA: 98.47999999999999 AMES: 0.9958622932434082 BBB Martins: 0.31132150664925573 Bioavailability Ma: 0.9636768221855163 Carcinogens Lagunin: 0.9785783648490906 ClinTox: 0.11208432950079442 Top Similarities: [ { "cid": 154161758, "canonical_smiles": "C(CNCCNCCNCCN[N+](=O)[O-])N", "iupac_name": "N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]nitramide", "tanimoto_similarity": 0.12244897959183673 }, { "cid": 54213277, "canonical_smiles": "CNNC(=O)N(C)C.CNNC(=O)N(C)C", "iupac_name": "1,1-dimethyl-3-(methylamino)urea", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 57047611, "canonical_smiles": "C(C(C(C(CN)N)(C(CN)N)C(=O)O)N)N", "iupac_name": "3,4-diamino-2,2-bis(1,2-diaminoethyl)butanoic acid", "tanimoto_similarity": 0.061224489795918366 } ]
264	C4H8N6O2S-2	-1.67	-3.17791	5.761712717041793	Moderate	0.11363636363636363	False	False
AI Model: v3 @ 1.0 SMILES: NNC=NN(S)C(=NC[O-1])OC=[N-1] FDA Approved: False Molecular Formula: C4H8N6O2S-2 Molecular Weight: 204.21499999999997 DiffDock Confidence: -1.67 GNINA Minimized Affinity: -3.17791 GNINA Scored Affinity: -1.26755 Adjusted Dock Score: 0.6745868181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.761712717041793 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11363636363636363 Overall Score: 0.5497110482071521 Epoxide Ring Present: False PAINS: False logP: -2.1721000000000004 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.15807396311850966 TPSA: 120.6 AMES: 0.9623165130615234 BBB Martins: 0.49675793647766114 Bioavailability Ma: 0.9127274632453919 Carcinogens Lagunin: 0.48844209909439085 ClinTox: 0.13627514047548175 Top Similarities: [ { "cid": 313149, "canonical_smiles": "C(=NNC(=O)N)C=NNC(=O)N", "iupac_name": "[2-(carbamoylhydrazinylidene)ethylideneamino]urea", "tanimoto_similarity": 0.11363636363636363 }, { "cid": 22639626, "canonical_smiles": "C(=O)(C(=O)N=C(N)N)N=C(N)N", "iupac_name": "N,N'-bis(diaminomethylidene)oxamide", "tanimoto_similarity": 0.07142857142857142 }, { "cid": 174889, "canonical_smiles": "C(=O)O.C1(=NC(=NC(=N1)N)N)N", "iupac_name": "formic acid;1,3,5-triazine-2,4,6-triamine", "tanimoto_similarity": 0.06818181818181818 } ]
265	C15H37N9O2	-2.92	-3.92855	4.4505427474932056	Moderate	0.0410958904109589	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(CNCCNNNCNC=O)CCCCCNNCC(C)=O FDA Approved: False Molecular Formula: C15H37N9O2 Molecular Weight: 375.5220000000002 DiffDock Confidence: -2.92 GNINA Minimized Affinity: -3.92855 GNINA Scored Affinity: 3.97074 Adjusted Dock Score: 0.6462068181818181 Good Docking Quality: False Synthesis Accessibility Score: 4.4505427474932056 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0410958904109589 Overall Score: 0.5495200876577544 Epoxide Ring Present: False PAINS: False logP: -2.7854999999999945 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 9.0 Lipinski: 3.0 QED: 0.044722483661394356 TPSA: 142.41 AMES: 0.8855093717575073 BBB Martins: 0.3432003676891327 Bioavailability Ma: 0.8022464334964752 Carcinogens Lagunin: 0.9009305000305176 ClinTox: 0.26747888401150705 Top Similarities: [ { "cid": 167591614, "canonical_smiles": "CCN(C)CC.CN(CCOC)CCOC.CN(CN=[N+]=[N-])CN=[N+]=[N-]", "iupac_name": "1-azido-N-(azidomethyl)-N-methylmethanamine;N-ethyl-N-methylethanamine;2-methoxy-N-(2-methoxyethyl)-N-methylethanamine", "tanimoto_similarity": 0.0410958904109589 } ]
266	C9H24N8O	-2.57	-3.89852	5.01659270505607	Moderate	0.05454545454545454	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(NNC1CNNN1C)CCCCC=O FDA Approved: False Molecular Formula: C9H24N8O Molecular Weight: 260.346 DiffDock Confidence: -2.57 GNINA Minimized Affinity: -3.89852 GNINA Scored Affinity: 1.93726 Adjusted Dock Score: 0.6623418181818183 Good Docking Quality: False Synthesis Accessibility Score: 5.01659270505607 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.05454545454545454 Overall Score: 0.5494463843320874 Epoxide Ring Present: False PAINS: False logP: -2.4134999999999955 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.14576044289146864 TPSA: 95.72999999999999 AMES: 0.9947944164276123 BBB Martins: 0.27358579393476246 Bioavailability Ma: 0.9357644557952881 Carcinogens Lagunin: 0.9002694487571716 ClinTox: 0.1759629648178816 Top Similarities: [ { "cid": 89501888, "canonical_smiles": "C1CN(CCN(CCN(CCN1C(=O)N)N)N)N", "iupac_name": "4,7,10-triamino-1,4,7,10-tetrazacyclododecane-1-carboxamide", "tanimoto_similarity": 0.05454545454545454 } ]
267	C11H29N11O2	-2.72	-4.26057	4.9406714853087	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(NNCC=1CNNC=1)ONNCCCCNNCC=O FDA Approved: False Molecular Formula: C11H29N11O2 Molecular Weight: 347.42800000000017 DiffDock Confidence: -2.72 GNINA Minimized Affinity: -4.26057 GNINA Scored Affinity: 0.6656 Adjusted Dock Score: 0.6712986363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.9406714853087 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5487736361850593 Epoxide Ring Present: False PAINS: False logP: -4.057599999999997 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.07066544492618358 TPSA: 149.84 AMES: 0.9972313642501831 BBB Martins: 0.17239229530096054 Bioavailability Ma: 0.8520440578460693 Carcinogens Lagunin: 0.9307425379753113 ClinTox: 0.15922982417978346 Top Similarities: []
268	C8H22N6O	-3.0	-3.59085	4.63455889141183	Moderate	0.14285714285714285	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCNCCNN(C)C)C=O FDA Approved: False Molecular Formula: C8H22N6O Molecular Weight: 218.305 DiffDock Confidence: -3.0 GNINA Minimized Affinity: -3.59085 GNINA Scored Affinity: -1.09283 Adjusted Dock Score: 0.6268568181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.63455889141183 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14285714285714285 Overall Score: 0.5481175278820459 Epoxide Ring Present: False PAINS: False logP: -2.5616999999999956 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.11939936096313081 TPSA: 80.46000000000001 AMES: 0.9663003921508789 BBB Martins: 0.44468643963336946 Bioavailability Ma: 0.948474133014679 Carcinogens Lagunin: 0.9469131112098694 ClinTox: 0.06182970497757197 Top Similarities: [ { "cid": 88764453, "canonical_smiles": "C(CNC(C=O)(NCCN)NCCN)N", "iupac_name": "2,2,2-tris(2-aminoethylamino)acetaldehyde", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 162288786, "canonical_smiles": "C(CCN)CC(C(=O)C(N)N)NC(N)N", "iupac_name": "(3S)-1,1,7-triamino-3-(diaminomethylamino)heptan-2-one", "tanimoto_similarity": 0.09803921568627451 }, { "cid": 144561894, "canonical_smiles": "CC.COCCCN(C(=N)N=C(N)N)N", "iupac_name": "1-amino-3-(diaminomethylidene)-1-(3-methoxypropyl)guanidine;ethane", "tanimoto_similarity": 0.05454545454545454 } ]
269	C6H15N2NaO4+	-1.44	-3.67531	6.150533771154429	Difficult	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NC(O)CC=CC[O-1].O[C@H1][Na+1]O[NH3+1] FDA Approved: False Molecular Formula: C6H15N2NaO4+ Molecular Weight: 202.186 DiffDock Confidence: -1.44 GNINA Minimized Affinity: -3.67531 GNINA Scored Affinity: 3.02539 Adjusted Dock Score: 0.7086959090909091 Good Docking Quality: False Synthesis Accessibility Score: 6.150533771154429 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5461960348834369 Epoxide Ring Present: False PAINS: False logP: -5.774209999999997 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1528020410193876 TPSA: 126.41000000000001 AMES: 0.4130181699991226 BBB Martins: 0.09779213778674603 Bioavailability Ma: 0.49434968531131745 Carcinogens Lagunin: 0.4618247032165527 ClinTox: 0.002415841732363333 Top Similarities: []
270	C9H19BrN2O3	-2.17	-3.83363	5.801014211701297	Moderate	0.07142857142857142	False	False
AI Model: v3 @ 1.0 SMILES: [NH3+1]CCC=NCC(CC[O-1])COOCBr FDA Approved: False Molecular Formula: C9H19BrN2O3 Molecular Weight: 283.16599999999994 DiffDock Confidence: -2.17 GNINA Minimized Affinity: -3.83363 GNINA Scored Affinity: -0.782 Adjusted Dock Score: 0.6793922727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.801014211701297 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07142857142857142 Overall Score: 0.5456300582825397 Epoxide Ring Present: False PAINS: False logP: -0.6435999999999993 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.19021124305979564 TPSA: 81.52000000000001 AMES: 0.9097387433052063 BBB Martins: 0.5225243330001831 Bioavailability Ma: 0.8702200889587403 Carcinogens Lagunin: 0.6480642080307006 ClinTox: 0.006728213955648243 Top Similarities: [ { "cid": 169180843, "canonical_smiles": "CC.C(CN(CCBr)C(=O)CN)C(=O)O", "iupac_name": "3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane", "tanimoto_similarity": 0.07142857142857142 }, { "cid": 87364938, "canonical_smiles": "CCC(CC)(C(=O)NC(=O)N)Br.CCO", "iupac_name": "2-bromo-N-carbamoyl-2-ethylbutanamide;ethanol", "tanimoto_similarity": 0.03636363636363636 }, { "cid": 23623149, "canonical_smiles": "CC(=O)[O-].C[N+](C)(CCC#N)CCO.Br", "iupac_name": "2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide", "tanimoto_similarity": 0.03389830508474576 } ]
271	C7H15N4	-1.67	-2.49604	4.737894629101199	Moderate	0.06818181818181818	False	False
AI Model: v2 @ 0.7 SMILES: CN[C@H1]NC=NCCCC=[NH1] FDA Approved: False Molecular Formula: C7H15N4 Molecular Weight: 155.22500000000002 DiffDock Confidence: -1.67 GNINA Minimized Affinity: -2.49604 GNINA Scored Affinity: -1.40235 Adjusted Dock Score: 0.6435927272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.737894629101199 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06818181818181818 Overall Score: 0.5454982203634078 Epoxide Ring Present: False PAINS: False logP: 0.3727599999999996 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2824934935269074 TPSA: 60.27 AMES: 0.6927824556827545 BBB Martins: 0.47286983132362365 Bioavailability Ma: 0.846214210987091 Carcinogens Lagunin: 0.5446648299694061 ClinTox: 0.08241775929927826 Top Similarities: [ { "cid": 20751065, "canonical_smiles": "CCNC(=[NH+]C#CN)NCC", "iupac_name": "2-aminoethynyl-[bis(ethylamino)methylidene]azanium", "tanimoto_similarity": 0.06818181818181818 }, { "cid": 17994052, "canonical_smiles": "CCCCC1=[N+](C=CN1N)N", "iupac_name": "2-butylimidazol-1-ium-1,3-diamine", "tanimoto_similarity": 0.061224489795918366 }, { "cid": 23394108, "canonical_smiles": "CC(C)C1=[N+](NN=N1)C(C)C", "iupac_name": "1,5-di(propan-2-yl)-2H-tetrazol-1-ium", "tanimoto_similarity": 0.044444444444444446 } ]
272	C10H23N2O4PS-2	-1.73	-3.10793	6.045347263411646	Difficult	0.15	False	False
AI Model: v3 @ 1.0 SMILES: CCCC1NCN=SC(CC[O-1])[O-1].P.O[C@H1]=C1O FDA Approved: False Molecular Formula: C10H23N2O4PS-2 Molecular Weight: 298.34499999999997 DiffDock Confidence: -1.73 GNINA Minimized Affinity: -3.10793 GNINA Scored Affinity: 3.35113 Adjusted Dock Score: 0.668405909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.045347263411646 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.15 Overall Score: 0.5448450128332765 Epoxide Ring Present: False PAINS: False logP: -0.8469999999999995 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.251738151724433 TPSA: 110.97000000000001 AMES: 0.8375756502151489 BBB Martins: 0.13391528651118279 Bioavailability Ma: 0.7634868383407593 Carcinogens Lagunin: 0.6434916675090789 ClinTox: 0.20586349740624427 Top Similarities: [ { "cid": 281214, "canonical_smiles": "CCCCC(C(=O)NN)P(=O)(OCC)OCC", "iupac_name": "2-diethoxyphosphorylhexanehydrazide", "tanimoto_similarity": 0.15 }, { "cid": 10468101, "canonical_smiles": "CCN(CC)P(=O)(CCC(C(=O)OC)N)OC", "iupac_name": "methyl 2-amino-4-[diethylamino(methoxy)phosphoryl]butanoate", "tanimoto_similarity": 0.11475409836065574 }, { "cid": 14011850, "canonical_smiles": "CC(C)CC(C(=O)NC(C(C)C)P(=O)(O)O)N", "iupac_name": "[1-[(2-amino-4-methylpentanoyl)amino]-2-methylpropyl]phosphonic acid", "tanimoto_similarity": 0.08064516129032258 } ]
273	C4H11N3O	-2.37	-2.28488	4.063207005629882	Moderate	0.15625	False	False
AI Model: v2 @ 0.4 SMILES: CNC[C@H1](N)NC=O FDA Approved: False Molecular Formula: C4H11N3O Molecular Weight: 117.15199999999999 DiffDock Confidence: -2.37 GNINA Minimized Affinity: -2.28488 GNINA Scored Affinity: -1.07858 Adjusted Dock Score: 0.5989945454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.063207005629882 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15625 Overall Score: 0.5447126877536794 Epoxide Ring Present: False PAINS: False logP: -1.7633999999999992 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3015769357577709 TPSA: 67.15 AMES: 0.5394799649715424 BBB Martins: 0.5268823862075805 Bioavailability Ma: 0.9282238364219666 Carcinogens Lagunin: 0.5045480966567993 ClinTox: 0.0325251217931509 Top Similarities: [ { "cid": 13157241, "canonical_smiles": "CC(C)NC(=O)NN", "iupac_name": "1-amino-3-propan-2-ylurea", "tanimoto_similarity": 0.15625 }, { "cid": 12676227, "canonical_smiles": "CCCNC(=O)NN", "iupac_name": "1-amino-3-propylurea", "tanimoto_similarity": 0.14705882352941177 }, { "cid": 447029, "canonical_smiles": "CC(C)N=C(N)NO", "iupac_name": "1-hydroxy-2-propan-2-ylguanidine", "tanimoto_similarity": 0.12121212121212122 } ]
274	C4H14N5OP	-1.39	-2.68721	5.01224186875505	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNCCNPNNNC=O FDA Approved: False Molecular Formula: C4H14N5OP Molecular Weight: 179.16400000000002 DiffDock Confidence: -1.39 GNINA Minimized Affinity: -2.68721 GNINA Scored Affinity: 8.57984 Adjusted Dock Score: 0.6662822727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.01224186875505 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5439225468559484 Epoxide Ring Present: False PAINS: False logP: -1.940899999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.12962259323878622 TPSA: 77.22 AMES: 0.9626879572868348 BBB Martins: 0.4393959864974022 Bioavailability Ma: 0.9591707825660706 Carcinogens Lagunin: 0.9583785891532898 ClinTox: 0.08431709255091846 Top Similarities: []
275	C6H19N8O2P	-1.82	-4.38357	6.643133148305821	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNNCNP1NNCC=CNNOC(N)O1 FDA Approved: False Molecular Formula: C6H19N8O2P Molecular Weight: 266.24600000000004 DiffDock Confidence: -1.82 GNINA Minimized Affinity: -4.38357 GNINA Scored Affinity: -2.73591 Adjusted Dock Score: 0.7218895454545453 Good Docking Quality: False Synthesis Accessibility Score: 6.643133148305821 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.543825245694214 Epoxide Ring Present: False PAINS: False logP: -2.6093999999999973 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.11854955716969938 TPSA: 128.69 AMES: 0.9941668629646301 BBB Martins: 0.23877932243049144 Bioavailability Ma: 0.9763713121414185 Carcinogens Lagunin: 0.899273419380188 ClinTox: 0.1737171550281346 Top Similarities: []
276	C7H16N6O2	-2.31	-3.21289	5.174218607305693	Moderate	0.1111111111111111	False	False
AI Model: v4 @ 1.0 SMILES: CNNC(NCNC=O)CCNN=C=O FDA Approved: False Molecular Formula: C7H16N6O2 Molecular Weight: 216.24499999999998 DiffDock Confidence: -2.31 GNINA Minimized Affinity: -3.21289 GNINA Scored Affinity: 6.31833 Adjusted Dock Score: 0.6441768181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.174218607305693 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1111111111111111 Overall Score: 0.5426211849891664 Epoxide Ring Present: False PAINS: False logP: -2.439899999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.06933767272170843 TPSA: 106.65 AMES: 0.9600308179855347 BBB Martins: 0.630864542722702 Bioavailability Ma: 0.9470881700515748 Carcinogens Lagunin: 0.9307532787322998 ClinTox: 0.047481280751526356 Top Similarities: [ { "cid": 88992814, "canonical_smiles": "C(CC(C(=O)O)N=C(N)N)CN=C(N)N", "iupac_name": "(2S)-2,5-bis(diaminomethylideneamino)pentanoic acid", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 91404412, "canonical_smiles": "C(CC(C(=O)OC(=N)N)N)CN=C(N)N", "iupac_name": "carbamimidoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate", "tanimoto_similarity": 0.08620689655172414 }, { "cid": 70531198, "canonical_smiles": "CCOCCO.C1(=NC(=NC(=N1)N)N)N", "iupac_name": "2-ethoxyethanol;1,3,5-triazine-2,4,6-triamine", "tanimoto_similarity": 0.07547169811320754 } ]
277	C13H28N6O3	-3.69	-3.8576	4.321251648787074	Moderate	0.15492957746478872	False	False
AI Model: v4 @ 0.7 SMILES: CNCC(N1C(=O)NN1C)N(C)CCONCCCCC=O FDA Approved: False Molecular Formula: C13H28N6O3 Molecular Weight: 316.4060000000001 DiffDock Confidence: -3.69 GNINA Minimized Affinity: -3.8576 GNINA Scored Affinity: -0.0998 Adjusted Dock Score: 0.6044818181818181 Good Docking Quality: False Synthesis Accessibility Score: 4.321251648787074 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15492957746478872 Overall Score: 0.5423470262426318 Epoxide Ring Present: False PAINS: False logP: -0.9448999999999963 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2467724835841873 TPSA: 96.32 AMES: 0.8862178206443787 BBB Martins: 0.3743049740791321 Bioavailability Ma: 0.8347944736480712 Carcinogens Lagunin: 0.5542380034923553 ClinTox: 0.6156154155731202 Top Similarities: [ { "cid": 58695191, "canonical_smiles": "C(CNCC(CC(=O)NCC(=O)NCC=O)CNCCN)N", "iupac_name": "4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]-N-[2-oxo-2-(2-oxoethylamino)ethyl]butanamide", "tanimoto_similarity": 0.15492957746478872 }, { "cid": 293432, "canonical_smiles": "CN(C)C(=O)NCCN(CCNC(=O)N(C)C)C(=O)N(C)C", "iupac_name": "1,1-bis[2-(dimethylcarbamoylamino)ethyl]-3,3-dimethylurea", "tanimoto_similarity": 0.125 }, { "cid": 20205712, "canonical_smiles": "COC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N", "iupac_name": "methyl 6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate", "tanimoto_similarity": 0.1 } ]
278	C4H6N2O2	-1.57	-2.10569	4.43646707157366	Moderate	0.05714285714285714	False	False
AI Model: v3 @ 0.7 SMILES: N1CC=NC=O.C1=O FDA Approved: False Molecular Formula: C4H6N2O2 Molecular Weight: 114.10399999999997 DiffDock Confidence: -1.57 GNINA Minimized Affinity: -2.10569 GNINA Scored Affinity: -0.49493 Adjusted Dock Score: 0.6308495454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.43646707157366 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.05714285714285714 Overall Score: 0.5422576981930239 Epoxide Ring Present: False PAINS: False logP: -1.0404000000000002 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.288086510150949 TPSA: 58.53 AMES: 0.8219017624855042 BBB Martins: 0.970670485496521 Bioavailability Ma: 0.8524458169937134 Carcinogens Lagunin: 0.4853193640708923 ClinTox: 0.016995892254635693 Top Similarities: [ { "cid": 13538, "canonical_smiles": "C(C#N)C(C(=O)O)N", "iupac_name": "2-amino-3-cyanopropanoic acid", "tanimoto_similarity": 0.05714285714285714 }, { "cid": 4266, "canonical_smiles": "C1=C(ONC1=O)CN", "iupac_name": "5-(aminomethyl)-1,2-oxazol-3-one", "tanimoto_similarity": 0.05405405405405406 }, { "cid": 7817, "canonical_smiles": "C1C(=O)NCC(=O)N1", "iupac_name": "piperazine-2,5-dione", "tanimoto_similarity": 0.03571428571428571 } ]
279	C4H12N4O	-2.61	-2.8742	4.357468622610172	Moderate	0.11428571428571428	False	False
AI Model: v4 @ 0.7 SMILES: CNNCNNCC=O FDA Approved: False Molecular Formula: C4H12N4O Molecular Weight: 132.167 DiffDock Confidence: -2.61 GNINA Minimized Affinity: -2.8742 GNINA Scored Affinity: 6.9284 Adjusted Dock Score: 0.6137818181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.357468622610172 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11428571428571428 Overall Score: 0.5414906251252574 Epoxide Ring Present: False PAINS: False logP: -2.038999999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.14508801085508904 TPSA: 65.19 AMES: 0.9878277659416199 BBB Martins: 0.37970954105257987 Bioavailability Ma: 0.9434733510017395 Carcinogens Lagunin: 0.9789878487586975 ClinTox: 0.034390857350081204 Top Similarities: [ { "cid": 129729639, "canonical_smiles": "CCCC(=O)NN(N)N", "iupac_name": "N',N'-diaminobutanehydrazide", "tanimoto_similarity": 0.11428571428571428 }, { "cid": 421701, "canonical_smiles": "CN=C(NCCO)NN", "iupac_name": "1-amino-3-(2-hydroxyethyl)-2-methylguanidine", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 657086, "canonical_smiles": "C(CN)CN=C(N)NO", "iupac_name": "2-(3-aminopropyl)-1-hydroxyguanidine", "tanimoto_similarity": 0.05405405405405406 } ]
280	C7H20N5	-3.45	-3.83626	3.9977569460232214	Easy	0.047619047619047616	False	False
AI Model: v2 @ 0.4 SMILES: CNNNC[C@@H1]NCCC[NH1]C FDA Approved: False Molecular Formula: C7H20N5 Molecular Weight: 174.272 DiffDock Confidence: -3.45 GNINA Minimized Affinity: -3.83626 GNINA Scored Affinity: 2.7913 Adjusted Dock Score: 0.6155118181818182 Good Docking Quality: False Synthesis Accessibility Score: 3.9977569460232214 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.047619047619047616 Overall Score: 0.5406087179383008 Epoxide Ring Present: False PAINS: False logP: -1.4241099999999978 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.21924477795481537 TPSA: 60.15 AMES: 0.917320168018341 BBB Martins: 0.4089441761374474 Bioavailability Ma: 0.9626062870025635 Carcinogens Lagunin: 0.9708130598068238 ClinTox: 0.06018074182793498 Top Similarities: [ { "cid": 57281950, "canonical_smiles": "CN1CCN(CC1)N[N+](C)(C)N", "iupac_name": "amino-dimethyl-[(4-methylpiperazin-1-yl)amino]azanium", "tanimoto_similarity": 0.047619047619047616 } ]
281	C6H15N4O2-	-1.99	-2.9925	5.247396555404119	Moderate	0.08163265306122448	False	False
AI Model: v3 @ 0.4 SMILES: NCC(N1NCCC)[O-1].C1[N+1][O-1] FDA Approved: False Molecular Formula: C6H15N4O2- Molecular Weight: 175.212 DiffDock Confidence: -1.99 GNINA Minimized Affinity: -2.9925 GNINA Scored Affinity: -0.5108 Adjusted Dock Score: 0.6501590909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.247396555404119 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08163265306122448 Overall Score: 0.5404617169300012 Epoxide Ring Present: False PAINS: False logP: -2.0921999999999974 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3409559427496277 TPSA: 101.50999999999999 AMES: 0.9766871690750122 BBB Martins: 0.38379728198051455 Bioavailability Ma: 0.9561151146888733 Carcinogens Lagunin: 0.9857030510902405 ClinTox: 0.2052952878177166 Top Similarities: [ { "cid": 5231987, "canonical_smiles": "C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)N", "iupac_name": "2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate", "tanimoto_similarity": 0.08163265306122448 }, { "cid": 1549104, "canonical_smiles": "C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)N", "iupac_name": "(2R)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate", "tanimoto_similarity": 0.08163265306122448 }, { "cid": 1549073, "canonical_smiles": "C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)N", "iupac_name": "(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate", "tanimoto_similarity": 0.08163265306122448 } ]
282	C4H12N5O2	-2.22	-2.58108	5.0356834132203065	Moderate	0.17777777777777778	False	False
AI Model: v4 @ 1.0 SMILES: CNN[C@H1]NCN(C)ON=O FDA Approved: False Molecular Formula: C4H12N5O2 Molecular Weight: 162.173 DiffDock Confidence: -2.22 GNINA Minimized Affinity: -2.58108 GNINA Scored Affinity: 12.86066 Adjusted Dock Score: 0.6199581818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.0356834132203065 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17777777777777778 Overall Score: 0.539957631221367 Epoxide Ring Present: False PAINS: False logP: -1.0784099999999994 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.19121323294420106 TPSA: 77.99000000000001 AMES: 0.9976487636566163 BBB Martins: 0.580060413479805 Bioavailability Ma: 0.9746784448623658 Carcinogens Lagunin: 0.9880081295967102 ClinTox: 0.15269149355590345 Top Similarities: [ { "cid": 44569165, "canonical_smiles": "C(CN)C(CNN(N=O)[O-])N", "iupac_name": "N-(2,4-diaminobutylamino)-N-oxidonitrous amide", "tanimoto_similarity": 0.17777777777777778 }, { "cid": 4519, "canonical_smiles": "C(CN(CCN)N(N=O)[O-])N", "iupac_name": "N-[bis(2-aminoethyl)amino]-N-oxidonitrous amide", "tanimoto_similarity": 0.15 }, { "cid": 135518409, "canonical_smiles": "C(CN(CCN)[N+](=N[O-])[O-])N", "iupac_name": "(Z)-[bis(2-aminoethyl)amino]-oxido-oxidoiminoazanium", "tanimoto_similarity": 0.06976744186046512 } ]
283	C20H41N5O3	-3.31	-3.45978	4.766492976442209	Moderate	0.1978021978021978	True	False
AI Model: v1 @ 0.7 SMILES: NC(N)N1COCCC(CCCC)CC1(C)CNCCOC(=C)C[NH1]C2CO2 FDA Approved: False Molecular Formula: C20H41N5O3 Molecular Weight: 399.5800000000002 DiffDock Confidence: -3.31 GNINA Minimized Affinity: -3.45978 GNINA Scored Affinity: -1.85123 Adjusted Dock Score: 0.6053990909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.766492976442209 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1978021978021978 Overall Score: 0.5394798948403009 Epoxide Ring Present: True PAINS: False logP: 0.888200000000003 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.15640434317232282 TPSA: 110.33000000000001 AMES: 0.6525867462158204 BBB Martins: 0.5824267864227295 Bioavailability Ma: 0.7109960079193115 Carcinogens Lagunin: 0.15025103017687796 ClinTox: 0.47942276000976564 Top Similarities: [ { "cid": 54151644, "canonical_smiles": "CCCCCCCCOCCCN=C(N)NC(=O)NCCCN1CCOCC1", "iupac_name": "1-(3-morpholin-4-ylpropyl)-3-[N'-(3-octoxypropyl)carbamimidoyl]urea", "tanimoto_similarity": 0.1978021978021978 }, { "cid": 70658072, "canonical_smiles": "CC(C)(C)OC(=O)N1CCCC1C(=O)NCCCNCCCCNCCCN", "iupac_name": "tert-butyl 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]pyrrolidine-1-carboxylate", "tanimoto_similarity": 0.14130434782608695 }, { "cid": 89114109, "canonical_smiles": "CCCCCCCCCC(CC(C)N=O)C(=O)C(=O)C(CCCNC(N)N)N", "iupac_name": "(4S)-4-amino-1-(diaminomethylamino)-7-(2-nitrosopropyl)hexadecane-5,6-dione", "tanimoto_similarity": 0.1348314606741573 } ]
284	C4H9N2OS-	-0.97	-2.85408	6.450912526119115	Difficult	0.05128205128205128	False	False
AI Model: v3 @ 1.0 SMILES: N=CN=SCCC[O-1] FDA Approved: False Molecular Formula: C4H9N2OS- Molecular Weight: 133.196 DiffDock Confidence: -0.97 GNINA Minimized Affinity: -2.85408 GNINA Scored Affinity: 3.92738 Adjusted Dock Score: 0.6948672727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.450912526119115 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.05128205128205128 Overall Score: 0.5382246454957212 Epoxide Ring Present: False PAINS: False logP: -0.6576300000000002 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.22737015373968286 TPSA: 59.269999999999996 AMES: 0.9242431879043579 BBB Martins: 0.7114643216133117 Bioavailability Ma: 0.835353672504425 Carcinogens Lagunin: 0.7359793782234192 ClinTox: 0.06965644359588623 Top Similarities: [ { "cid": 57291384, "canonical_smiles": "C1CSC[N+](=CN1)O", "iupac_name": "3-hydroxy-2,5,6,7-tetrahydro-1,3,5-thiadiazepin-3-ium", "tanimoto_similarity": 0.05128205128205128 }, { "cid": 59978300, "canonical_smiles": "CC(=O)C(CS)[N-]N", "iupac_name": "amino-[(2R)-3-oxo-1-sulfanylbutan-2-yl]azanide", "tanimoto_similarity": 0.02564102564102564 }, { "cid": 22346511, "canonical_smiles": "C1CSC[N+](=O)CN1", "iupac_name": "1,3,5-thiadiazepan-3-ium 3-oxide", "tanimoto_similarity": 0.0 } ]
285	C7H13N5NaO4	-0.89	-2.98466	6.452555812609786	Difficult	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NC=NN(OC(=CC)[O-1])[N-1]C=O.[Na+1]C=CO[NH3+1] FDA Approved: False Molecular Formula: C7H13N5NaO4 Molecular Weight: 254.202 DiffDock Confidence: -0.89 GNINA Minimized Affinity: -2.98466 GNINA Scored Affinity: -1.68311 Adjusted Dock Score: 0.7048027272727273 Good Docking Quality: False Synthesis Accessibility Score: 6.452555812609786 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5369538657803886 Epoxide Ring Present: False PAINS: False logP: -5.026899999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.12124442509792067 TPSA: 141.95 AMES: 0.9521540999412537 BBB Martins: 0.5365956544876098 Bioavailability Ma: 0.6926217079162598 Carcinogens Lagunin: 0.5464304089546204 ClinTox: 0.008372595481341704 Top Similarities: []
286	C6H12N4O	-1.83	-2.4889	5.142689170044128	Moderate	0.10638297872340426	False	True
AI Model: v2 @ 0.1 SMILES: CNN[C@H1]C[C@@H1]N=NCC=O FDA Approved: False Molecular Formula: C6H12N4O Molecular Weight: 156.18900000000002 DiffDock Confidence: -1.83 GNINA Minimized Affinity: -2.4889 GNINA Scored Affinity: 15.06417 Adjusted Dock Score: 0.6352681818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.142689170044128 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10638297872340426 Overall Score: 0.5368220056560149 Epoxide Ring Present: False PAINS: True logP: 0.0751799999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.23719436285347165 TPSA: 65.85 AMES: 0.9869324684143066 BBB Martins: 0.30929613709449766 Bioavailability Ma: 0.9647657752037049 Carcinogens Lagunin: 0.9858466744422912 ClinTox: 0.12112888619303704 Top Similarities: [ { "cid": 15322729, "canonical_smiles": "CCCCCNC(=O)N=[N+]=[N-]", "iupac_name": "1-diazo-3-pentylurea", "tanimoto_similarity": 0.10638297872340426 }, { "cid": 49786167, "canonical_smiles": "C1=C(NC=[NH+]1)CC(C(=O)N)[NH3+]", "iupac_name": "[(2S)-1-amino-3-(1H-imidazol-3-ium-5-yl)-1-oxopropan-2-yl]azanium", "tanimoto_similarity": 0.08 }, { "cid": 67278374, "canonical_smiles": "CC(C)(C)N1N=C(N=N1)CO", "iupac_name": "(2-tert-butyltetrazol-5-yl)methanol", "tanimoto_similarity": 0.06666666666666667 } ]
287	C20H40N6	-4.03	-4.63242	4.9295306335074205	Moderate	0.125	False	False
AI Model: v1 @ 0.7 SMILES: N1N(N)CNCC[C@H1]1CC2CC2(C)C(C(C)C)CCCC[NH1]CCC#N FDA Approved: False Molecular Formula: C20H40N6 Molecular Weight: 364.58200000000016 DiffDock Confidence: -4.03 GNINA Minimized Affinity: -4.63242 GNINA Scored Affinity: 37.01781 Adjusted Dock Score: 0.622700909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.9295306335074205 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.5361826879422593 Epoxide Ring Present: False PAINS: False logP: 2.3481799999999993 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.332377644785964 TPSA: 89.13999999999999 AMES: 0.6938744187355042 BBB Martins: 0.7852413415908813 Bioavailability Ma: 0.8732934355735779 Carcinogens Lagunin: 0.5271205604076385 ClinTox: 0.628917783498764 Top Similarities: [ { "cid": 118735451, "canonical_smiles": "CCCCCCCN1C(CN=C1N)CCCCN2CC(N=C2N)CCC", "iupac_name": "(5S)-5-[4-[(4R)-2-amino-4-propyl-4,5-dihydroimidazol-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine", "tanimoto_similarity": 0.125 }, { "cid": 19088835, "canonical_smiles": "C1CN=C(N(C1)CCCCCCCCCCCCN2CCCN=C2N)N", "iupac_name": "1-[12-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)dodecyl]-5,6-dihydro-4H-pyrimidin-2-amine", "tanimoto_similarity": 0.08108108108108109 }, { "cid": 9907117, "canonical_smiles": "C1=CC(=CC=C1CN(CCCN)CCCN)CN(CCCN)CCCN", "iupac_name": "N'-(3-aminopropyl)-N'-[[4-[[bis(3-aminopropyl)amino]methyl]phenyl]methyl]propane-1,3-diamine", "tanimoto_similarity": 0.0410958904109589 } ]
288	C7H15N4NaO2+	-2.33	-2.35029	4.432992020203573	Moderate	0.11320754716981132	False	False
AI Model: v3 @ 0.4 SMILES: NCC=NN=O.[Na+1]N(CCCC)C=O FDA Approved: False Molecular Formula: C7H15N4NaO2+ Molecular Weight: 210.21299999999997 DiffDock Confidence: -2.33 GNINA Minimized Affinity: -2.35029 GNINA Scored Affinity: 0.50821 Adjusted Dock Score: 0.6039677272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.432992020203573 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11320754716981132 Overall Score: 0.5332714432426651 Epoxide Ring Present: False PAINS: False logP: -2.5894999999999966 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.1714612123244644 TPSA: 88.12 AMES: 0.996111273765564 BBB Martins: 0.8626766443252564 Bioavailability Ma: 0.9128551840782165 Carcinogens Lagunin: 0.9421558976173401 ClinTox: 0.1564839992672205 Top Similarities: [ { "cid": 56662954, "canonical_smiles": "CNC(CCCN=C(N)N)C(=O)[O-].[Na+]", "iupac_name": "sodium;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoate", "tanimoto_similarity": 0.11320754716981132 }, { "cid": 58692849, "canonical_smiles": "CNC(CCCN=C(N)N)C(=O)[O-].[Na+]", "iupac_name": "sodium;5-(diaminomethylideneamino)-2-(methylamino)pentanoate", "tanimoto_similarity": 0.11320754716981132 }, { "cid": 149059955, "canonical_smiles": "CNC(CCCN=C(N)N)C(=O)[O-].[Na+]", "iupac_name": "sodium;(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoate", "tanimoto_similarity": 0.11320754716981132 } ]
289	C6H22N10O	-2.12	-3.1079	4.988351197225171	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNCNNNNCCNNN(C)NC=O FDA Approved: False Molecular Formula: C6H22N10O Molecular Weight: 250.31100000000004 DiffDock Confidence: -2.12 GNINA Minimized Affinity: -3.1079 GNINA Scored Affinity: 1.1161 Adjusted Dock Score: 0.6489045454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.988351197225171 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5331579279404507 Epoxide Ring Present: False PAINS: False logP: -4.626699999999998 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 9.0 Lipinski: 3.0 QED: 0.06810286009176388 TPSA: 128.57999999999998 AMES: 0.9929021120071411 BBB Martins: 0.3481618143618107 Bioavailability Ma: 0.9655048608779907 Carcinogens Lagunin: 0.9911655902862548 ClinTox: 0.04860578958760016 Top Similarities: []
290	C15H40N15O4	-2.68	-3.88597	5.218342234373849	Moderate	0.0	False	True
AI Model: v4 @ 1.0 SMILES: CNNN(N)N(O)N=C(C)NCNCNCCCN=NCOCONN[C@@H1]CNNCCC=O FDA Approved: False Molecular Formula: C15H40N15O4 Molecular Weight: 494.5860000000003 DiffDock Confidence: -2.68 GNINA Minimized Affinity: -3.88597 GNINA Scored Affinity: -0.67028 Adjusted Dock Score: 0.6562713636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.218342234373849 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5328354478219953 Epoxide Ring Present: False PAINS: True logP: -3.9308099999999975 Hydrogen Bond Acceptors: 18.0 Hydrogen Bond Donors: 11.0 Lipinski: 2.0 QED: 0.0084923821049804 TPSA: 233.60999999999996 AMES: 0.9705591082572937 BBB Martins: 0.14638631120324136 Bioavailability Ma: 0.7781260251998902 Carcinogens Lagunin: 0.9053839921951294 ClinTox: 0.2631682865321636 Top Similarities: []
291	C19H33N5O	-2.54	-3.26816	4.613761055820985	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NCCCCC1CCC=CC(=O)CCCCC(C)[NH1]C=2C=C=2 FDA Approved: False Molecular Formula: C19H33N5O Molecular Weight: 347.50700000000006 DiffDock Confidence: -2.54 GNINA Minimized Affinity: -3.26816 GNINA Scored Affinity: 0.16321 Adjusted Dock Score: 0.6351890909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.613761055820985 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5325671078504428 Epoxide Ring Present: False PAINS: False logP: 2.2203999999999997 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.19854462329652137 TPSA: 82.42 AMES: 0.9563439726829529 BBB Martins: 0.6049310982227325 Bioavailability Ma: 0.8186909437179566 Carcinogens Lagunin: 0.7437665700912476 ClinTox: 0.607950222492218 Top Similarities: []
292	C6H14N5O2-	-2.09	-3.04712	5.841421062686427	Moderate	0.12244897959183673	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NN1NC(CC)[O-1].C1[N+1][O-1] FDA Approved: False Molecular Formula: C6H14N5O2- Molecular Weight: 188.21099999999996 DiffDock Confidence: -2.09 GNINA Minimized Affinity: -3.04712 GNINA Scored Affinity: 3.9201 Adjusted Dock Score: 0.6476418181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.841421062686427 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12244897959183673 Overall Score: 0.5317473940305923 Epoxide Ring Present: False PAINS: False logP: -2.106399999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2695116320693901 TPSA: 113.87 AMES: 0.9811221122741699 BBB Martins: 0.32397090792655947 Bioavailability Ma: 0.9698734879493713 Carcinogens Lagunin: 0.9785083770751953 ClinTox: 0.10436754077672958 Top Similarities: [ { "cid": 86640710, "canonical_smiles": "CC(=O)[O-].CN(C)C(=N)N=C(N)N", "iupac_name": "3-(diaminomethylidene)-1,1-dimethylguanidine;acetate", "tanimoto_similarity": 0.12244897959183673 }, { "cid": 136011263, "canonical_smiles": "C1CN(CCN1CCN)[N+](=N[O-])[O-]", "iupac_name": "(Z)-[4-(2-aminoethyl)piperazin-1-yl]-oxido-oxidoiminoazanium", "tanimoto_similarity": 0.11764705882352941 }, { "cid": 118274054, "canonical_smiles": "C(CCN)CC(C(=O)O)N.[N-]=[N+]=[N-]", "iupac_name": "2,6-diaminohexanoic acid;azide", "tanimoto_similarity": 0.1 } ]
293	C13H22N3O8	-3.61	-4.81511	5.6790690677262825	Moderate	0.07894736842105263	False	False
AI Model: v2 @ 0.7 SMILES: CNC[C@H1]N[C@@H1]C=NCOOCC=[C@@H1]OO[C@@H1][C@@H1]OO[C@@H1]COO FDA Approved: False Molecular Formula: C13H22N3O8 Molecular Weight: 348.3320000000001 DiffDock Confidence: -3.61 GNINA Minimized Affinity: -4.81511 GNINA Scored Affinity: -0.37168 Adjusted Dock Score: 0.6520050000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.6790690677262825 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07894736842105263 Overall Score: 0.5316660426470183 Epoxide Ring Present: False PAINS: False logP: 0.48055000000000087 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.09986290862693034 TPSA: 121.26000000000003 AMES: 0.9316390156745911 BBB Martins: 0.5076202094554901 Bioavailability Ma: 0.8849343061447144 Carcinogens Lagunin: 0.7085366010665893 ClinTox: 0.32358637228608134 Top Similarities: [ { "cid": 57623915, "canonical_smiles": "COCCOCCNC(=O)C(CC(=O)O)NC(=O)CC(C(=O)O)[NH]", "iupac_name": null, "tanimoto_similarity": 0.07894736842105263 }, { "cid": 87787760, "canonical_smiles": "CC(C)(C)OC(=O)NC(CCC(=O)NCCCO[N+](=O)[O-])C(=O)[O-]", "iupac_name": "(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitrooxypropylamino)-5-oxopentanoate", "tanimoto_similarity": 0.07317073170731707 }, { "cid": 102095515, "canonical_smiles": "CC(C)(C)N(C1C(N(C(=O)NC1=O)C2C(C(C(O2)CO)O)O)O)[O]", "iupac_name": null, "tanimoto_similarity": 0.06172839506172839 } ]
294	C5H17N5NaO3+	-1.8	-3.32617	5.8181387977503505	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NCC=NCN(CC)[O-1].ON[Na+1]O[NH3+1] FDA Approved: False Molecular Formula: C5H17N5NaO3+ Molecular Weight: 218.21300000000002 DiffDock Confidence: -1.8 GNINA Minimized Affinity: -3.32617 GNINA Scored Affinity: 4.16976 Adjusted Dock Score: 0.6748259090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.8181387977503505 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5315670898479721 Epoxide Ring Present: False PAINS: False logP: -5.149199999999998 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.19996907805408443 TPSA: 133.81 AMES: 0.8126482605934143 BBB Martins: 0.1444469004869461 Bioavailability Ma: 0.7353130102157592 Carcinogens Lagunin: 0.4275040656328201 ClinTox: 0.014245272291009314 Top Similarities: []
295	C9H19N5O5	-2.86	-3.57458	5.341484670467098	Moderate	0.1044776119402985	False	False
AI Model: v2 @ 0.4 SMILES: CNNNN(CCC=O)[C@@H1][C@@H1]CO[C@@H1](OC)ON=O FDA Approved: False Molecular Formula: C9H19N5O5 Molecular Weight: 277.281 DiffDock Confidence: -2.86 GNINA Minimized Affinity: -3.57458 GNINA Scored Affinity: -0.32758 Adjusted Dock Score: 0.6331172727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.341484670467098 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1044776119402985 Overall Score: 0.530720431942281 Epoxide Ring Present: False PAINS: False logP: -0.9683199999999978 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.12124965573955171 TPSA: 113.52000000000001 AMES: 0.9979017019271851 BBB Martins: 0.543200996518135 Bioavailability Ma: 0.9684882283210754 Carcinogens Lagunin: 0.9683620572090149 ClinTox: 0.5065927743911743 Top Similarities: [ { "cid": 10333712, "canonical_smiles": "CN(CC(=O)O)C(=N)N.C(CC(=O)N)C(C(=O)O)N", "iupac_name": "2-[carbamimidoyl(methyl)amino]acetic acid;2,5-diamino-5-oxopentanoic acid", "tanimoto_similarity": 0.1044776119402985 }, { "cid": 87645598, "canonical_smiles": "CN(CC(=O)O)C(=N)N.C(CC(=O)N)C(C(=O)O)N", "iupac_name": "2-[carbamimidoyl(methyl)amino]acetic acid;(2S)-2,5-diamino-5-oxopentanoic acid", "tanimoto_similarity": 0.1044776119402985 }, { "cid": 44307123, "canonical_smiles": "COC1C(C(C(C(O1)CN=C(N)N=C(N)N)O)O)O", "iupac_name": "1-(diaminomethylidene)-2-[[(3S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]guanidine", "tanimoto_similarity": 0.10294117647058823 } ]
296	C7H15N2O3S2-	-2.09	-2.84466	5.947846409647934	Moderate	0.16071428571428573	False	False
AI Model: v3 @ 0.7 SMILES: N1CC=NC(S)CCC[O-1].OS=C1O FDA Approved: False Molecular Formula: C7H15N2O3S2- Molecular Weight: 239.34199999999998 DiffDock Confidence: -2.09 GNINA Minimized Affinity: -2.84466 GNINA Scored Affinity: 0.59771 Adjusted Dock Score: 0.6384390909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.947846409647934 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16071428571428573 Overall Score: 0.5291404095114312 Epoxide Ring Present: False PAINS: False logP: -0.37290000000000006 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.24847837925546437 TPSA: 87.91000000000001 AMES: 0.6523414552211761 BBB Martins: 0.3354903906583786 Bioavailability Ma: 0.7405832290649415 Carcinogens Lagunin: 0.41499747037887574 ClinTox: 0.10958140529692173 Top Similarities: [ { "cid": 91421709, "canonical_smiles": "CN(CCNC(=O)CCCS)S(=O)[O-]", "iupac_name": "1-[2-[methyl(sulfinato)amino]ethylamino]-1-oxo-4-sulfanylbutane", "tanimoto_similarity": 0.16071428571428573 }, { "cid": 166654619, "canonical_smiles": "C(CNC(=O)NCCCS(=O)[O-])CS", "iupac_name": "3-(3-sulfanylpropylcarbamoylamino)propane-1-sulfinate", "tanimoto_similarity": 0.1568627450980392 }, { "cid": 157646374, "canonical_smiles": "CCCCNC(=S)NCCS(=O)(=O)[O-]", "iupac_name": "2-(butylcarbamothioylamino)ethanesulfonate", "tanimoto_similarity": 0.1111111111111111 } ]
297	C11H21N6O4	-3.2	-4.18159	5.562486126967087	Moderate	0.08045977011494253	False	True
AI Model: v4 @ 0.7 SMILES: CNN=NN(CCCCN=O)ONC1C[C@@H1]COC1C=O FDA Approved: False Molecular Formula: C11H21N6O4 Molecular Weight: 301.32700000000006 DiffDock Confidence: -3.2 GNINA Minimized Affinity: -4.18159 GNINA Scored Affinity: 10.65818 Adjusted Dock Score: 0.6437086363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.562486126967087 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08045977011494253 Overall Score: 0.5290909985543364 Epoxide Ring Present: False PAINS: True logP: 0.3334900000000003 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.18559499748201097 TPSA: 116.98000000000002 AMES: 0.9995345115661621 BBB Martins: 0.4303601086139679 Bioavailability Ma: 0.9586838722229004 Carcinogens Lagunin: 0.927011513710022 ClinTox: 0.43189571499824525 Top Similarities: [ { "cid": 54302446, "canonical_smiles": "CCCCN1C=NC2=C(N=C([N+](C21O)(CO)CO)N)NO", "iupac_name": "2-amino-9-butyl-6-(hydroxyamino)-3,3-bis(hydroxymethyl)purin-3-ium-4-ol", "tanimoto_similarity": 0.08045977011494253 }, { "cid": 140770045, "canonical_smiles": "CCOC1C[N+]2=C(NC(C3C2(C1(O)O)NC(=N3)N)CO)N", "iupac_name": "(3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol", "tanimoto_similarity": 0.07954545454545454 }, { "cid": 140770000, "canonical_smiles": "CCOC1CN2C(=NC(C3C2(C1(O)O)NC(=[NH+]3)N)CO)N", "iupac_name": "(3aS,4R,9R,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-10,10-diol", "tanimoto_similarity": 0.06593406593406594 } ]
298	C27H52N11O13PS	-3.18	-5.78886	7.20210133045419	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: C1NCCNPNCNCNN(CC2=O)N2OOOCNCC(=O)OC1(O)S(CC=O)CCC(=O)C(=O)N[C@@H1](C=O)CC(C)NCCCCONC=O FDA Approved: False Molecular Formula: C27H52N11O13PS Molecular Weight: 801.818 DiffDock Confidence: -3.18 GNINA Minimized Affinity: -5.78886 GNINA Scored Affinity: -4.02781 Adjusted Dock Score: 0.7177663636363636 Good Docking Quality: False Synthesis Accessibility Score: 7.20210133045419 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5287236623535432 Epoxide Ring Present: False PAINS: False logP: -5.454100000000005 Hydrogen Bond Acceptors: 21.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.008489452201833583 TPSA: 300.61999999999995 AMES: 0.9800353169441223 BBB Martins: 0.040070077497512104 Bioavailability Ma: 0.5200936973094941 Carcinogens Lagunin: 0.4842205703258514 ClinTox: 0.7352074384689331 Top Similarities: []
299	C9H14N3O5	-2.72	-4.08292	5.638344171987513	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: CNC[C@H1]N(CC=O)C([C@@H1])O[C@@H1](N=O)OC=O FDA Approved: False Molecular Formula: C9H14N3O5 Molecular Weight: 244.22699999999998 DiffDock Confidence: -2.72 GNINA Minimized Affinity: -4.08292 GNINA Scored Affinity: 6.0556 Adjusted Dock Score: 0.6632236363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.638344171987513 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5280210487033078 Epoxide Ring Present: False PAINS: False logP: -0.854719999999999 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2868592285154448 TPSA: 97.30000000000001 AMES: 0.9974839925765991 BBB Martins: 0.6869597852230072 Bioavailability Ma: 0.9043091058731079 Carcinogens Lagunin: 0.9567635655403137 ClinTox: 0.5372505724430084 Top Similarities: []
300	C7H15N4O2-	-2.39	-3.16186	5.9465250037964905	Moderate	0.1509433962264151	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NC1NC(CC)[O-1].C1[N+1][O-1] FDA Approved: False Molecular Formula: C7H15N4O2- Molecular Weight: 187.22299999999996 DiffDock Confidence: -2.39 GNINA Minimized Affinity: -3.16186 GNINA Scored Affinity: -1.20734 Adjusted Dock Score: 0.6378572727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.9465250037964905 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1509433962264151 Overall Score: 0.5273259588445453 Epoxide Ring Present: False PAINS: False logP: -1.8697999999999984 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2761025006445715 TPSA: 110.63 AMES: 0.7876171886920929 BBB Martins: 0.3012944534420967 Bioavailability Ma: 0.946740186214447 Carcinogens Lagunin: 0.579785731434822 ClinTox: 0.06741773448884487 Top Similarities: [ { "cid": 60105541, "canonical_smiles": "CN=C(N)NCCCC(C(=O)[O-])N", "iupac_name": "(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoate", "tanimoto_similarity": 0.1509433962264151 }, { "cid": 5288816, "canonical_smiles": "CNC(CCCN=C(N)N)C(=O)[O-]", "iupac_name": "(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoate", "tanimoto_similarity": 0.1346153846153846 }, { "cid": 134896612, "canonical_smiles": "CC[N+](CC)(CCN=[N+]=[N-])C(=O)O", "iupac_name": "2-azidoethyl-carboxy-diethylazanium", "tanimoto_similarity": 0.09803921568627451 } ]
301	C11H20N11P	-1.37	-3.46041	6.818712545492119	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: C123NN=CN(NCC[NH1])N[C@@H1][C@@H1]([C@@H1])[C@H1]N=C(N=P1[NH1])C2.[C@H1]N[NH1]3 FDA Approved: False Molecular Formula: C11H20N11P Molecular Weight: 337.33200000000005 DiffDock Confidence: -1.37 GNINA Minimized Affinity: -3.46041 GNINA Scored Affinity: 8.15524 Adjusted Dock Score: 0.7024277272727273 Good Docking Quality: False Synthesis Accessibility Score: 6.818712545492119 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5272732994941146 Epoxide Ring Present: False PAINS: False logP: -1.4076399999999976 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.2364678012856999 TPSA: 148.07 AMES: 0.8865439176559449 BBB Martins: 0.18084537386894226 Bioavailability Ma: 0.9188988447189331 Carcinogens Lagunin: 0.5553068429231643 ClinTox: 0.19179218783974647 Top Similarities: []
302	C12H23BrNO4-	-1.83	-2.81468	5.332936849324321	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: CCN(OCCC([O-1])C)C=CC(C)CCOOBr FDA Approved: False Molecular Formula: C12H23BrNO4- Molecular Weight: 325.22299999999996 DiffDock Confidence: -1.83 GNINA Minimized Affinity: -2.81468 GNINA Scored Affinity: -0.19662 Adjusted Dock Score: 0.6500763636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.332936849324321 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5262621508230959 Epoxide Ring Present: False PAINS: False logP: 2.1768 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.33103817814619774 TPSA: 53.99000000000001 AMES: 0.9061474084854126 BBB Martins: 0.8844539046287536 Bioavailability Ma: 0.9802246928215027 Carcinogens Lagunin: 0.8402786970138549 ClinTox: 0.18188658803701402 Top Similarities: []
303	C12H22N7O5	-2.24	-3.55758	6.224469122235613	Difficult	0.07291666666666667	False	True
AI Model: v2 @ 1.0 SMILES: CNC=CN=NN(C)ONN[C@@H1][C@@H1]([C@@H1][C@H1]CO[C@@H1](OC)N=O)C=O FDA Approved: False Molecular Formula: C12H22N7O5 Molecular Weight: 344.35200000000015 DiffDock Confidence: -2.24 GNINA Minimized Affinity: -3.55758 GNINA Scored Affinity: 11.93809 Adjusted Dock Score: 0.6633445454545455 Good Docking Quality: False Synthesis Accessibility Score: 6.224469122235613 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.07291666666666667 Overall Score: 0.5260121407179965 Epoxide Ring Present: False PAINS: True logP: 0.015270000000001671 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.08823603957308754 TPSA: 138.24 AMES: 0.9997184157371521 BBB Martins: 0.34673827439546584 Bioavailability Ma: 0.9767157793045044 Carcinogens Lagunin: 0.9779619097709655 ClinTox: 0.5300509750843048 Top Similarities: [ { "cid": 60135324, "canonical_smiles": "CCNC(=O)OCC1C2C3(C(C(C[N+]3=C(N1)N)O)(O)O)NC(=N2)N", "iupac_name": "[(4R,9R)-2,6-diamino-9,10,10-trihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl N-ethylcarbamate", "tanimoto_similarity": 0.07291666666666667 }, { "cid": 21053917, "canonical_smiles": "C(CC(C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)N)N)CN=C(N)N", "iupac_name": "4-amino-3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoate", "tanimoto_similarity": 0.06896551724137931 }, { "cid": 140769981, "canonical_smiles": "C1C(N2C(=NC(C3C2(C1(O)O)NC(=[NH+]3)N)COC(=O)N)N)CCO", "iupac_name": "[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl carbamate", "tanimoto_similarity": 0.04040404040404041 } ]
304	C8H17N3	-2.26	-2.75093	4.653960137786063	Moderate	0.0	False	False
AI Model: v2 @ 0.1 SMILES: CNC[C@H1]C[C@@H1]NCCC=[NH1] FDA Approved: False Molecular Formula: C8H17N3 Molecular Weight: 155.24500000000003 DiffDock Confidence: -2.26 GNINA Minimized Affinity: -2.75093 GNINA Scored Affinity: -0.24124 Adjusted Dock Score: 0.6256786363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.653960137786063 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.52549199946334 Epoxide Ring Present: False PAINS: False logP: 0.5912499999999997 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.35475693293514465 TPSA: 47.91 AMES: 0.4542966365814209 BBB Martins: 0.5383879363536834 Bioavailability Ma: 0.7653075098991394 Carcinogens Lagunin: 0.635726249217987 ClinTox: 0.04021847508847713 Top Similarities: []
305	C31H55N12O12	-3.29	-4.8696	5.966840146308131	Moderate	0.0	False	False
AI Model: v2 @ 0.7 SMILES: C12N3NNC(NCC[NH1]C1)OOO[C@@H1]3OC.C[C@H1]2N=C([C@@H1]ON=O)CCOC4(N[C@H1])[C@@H1](C(OC)C=O)NN4CC(=O)[C@H1](NCCCCCNCC(C)=O)C=O FDA Approved: False Molecular Formula: C31H55N12O12 Molecular Weight: 787.8529999999996 DiffDock Confidence: -3.29 GNINA Minimized Affinity: -4.8696 GNINA Scored Affinity: 12.3192 Adjusted Dock Score: 0.6704818181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.966840146308131 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5254389563446679 Epoxide Ring Present: False PAINS: False logP: -3.548219999999997 Hydrogen Bond Acceptors: 24.0 Hydrogen Bond Donors: 8.0 Lipinski: 1.0 QED: 0.0046061709669868575 TPSA: 277.4 AMES: 0.9560395240783691 BBB Martins: 0.07921120226383209 Bioavailability Ma: 0.6578891277313232 Carcinogens Lagunin: 0.48520891964435575 ClinTox: 0.5984001338481904 Top Similarities: []
306	C7H17N4O-	-2.44	-2.87864	5.13807120575377	Moderate	0.08333333333333333	False	False
AI Model: v3 @ 0.4 SMILES: NCC=NCNC(NCC)C[O-1] FDA Approved: False Molecular Formula: C7H17N4O- Molecular Weight: 173.23999999999995 DiffDock Confidence: -2.44 GNINA Minimized Affinity: -2.87864 GNINA Scored Affinity: -1.0519 Adjusted Dock Score: 0.6224836363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.13807120575377 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08333333333333333 Overall Score: 0.5251572257307243 Epoxide Ring Present: False PAINS: False logP: -2.141099999999997 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.30279034552742073 TPSA: 85.5 AMES: 0.7681388616561889 BBB Martins: 0.3411181837320328 Bioavailability Ma: 0.954469108581543 Carcinogens Lagunin: 0.6990791201591492 ClinTox: 0.02527011390775442 Top Similarities: [ { "cid": 59698436, "canonical_smiles": "C(CCN)CC(C(=O)CN)[N-]N", "iupac_name": "amino-[(3S)-1,7-diamino-2-oxoheptan-3-yl]azanide", "tanimoto_similarity": 0.08333333333333333 }, { "cid": 59565824, "canonical_smiles": "CC(=O)C(CCC[NH+]=C(N)N)N", "iupac_name": "(4-amino-5-oxohexyl)-(diaminomethylidene)azanium", "tanimoto_similarity": 0.08163265306122448 }, { "cid": 91021666, "canonical_smiles": "C[N+](C)(C)CCOCCN=[N+]=[N-]", "iupac_name": "2-(2-azidoethoxy)ethyl-trimethylazanium", "tanimoto_similarity": 0.0625 } ]
307	C5H10NO8-	-2.32	-3.4705	5.565465480891023	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NC(C=O)C(OOOOCOO[O-1])C FDA Approved: False Molecular Formula: C5H10NO8- Molecular Weight: 212.13399999999996 DiffDock Confidence: -2.32 GNINA Minimized Affinity: -3.4705 GNINA Scored Affinity: 0.30152 Adjusted Dock Score: 0.6553863636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.565465480891023 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5245463478993914 Epoxide Ring Present: False PAINS: False logP: -2.1064999999999987 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.15028072610515691 TPSA: 121.53000000000003 AMES: 0.9742227673530579 BBB Martins: 0.8089559674263 Bioavailability Ma: 0.9587643384933472 Carcinogens Lagunin: 0.7047194242477417 ClinTox: 0.05046184472739697 Top Similarities: []
308	C11H32N12O	-3.21	-3.8682	4.8742651569311946	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(N)NNCCNN(C)NCCNN1CCCCN1C=O FDA Approved: False Molecular Formula: C11H32N12O Molecular Weight: 348.4600000000002 DiffDock Confidence: -3.21 GNINA Minimized Affinity: -3.8682 GNINA Scored Affinity: 20.6916 Adjusted Dock Score: 0.6289636363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.8742651569311946 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.522731582371226 Epoxide Ring Present: False PAINS: False logP: -4.274899999999997 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.06666616685660995 TPSA: 140.26 AMES: 0.9770492196083069 BBB Martins: 0.4372381418943405 Bioavailability Ma: 0.9324461102485657 Carcinogens Lagunin: 0.861731481552124 ClinTox: 0.26869344152510166 Top Similarities: []
309	C5H17N5NaO8PS2	-1.85	-4.0693	7.131530308742073	Difficult	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NNC1CCN=O.O=C(O[O-1])OS1C[O-1].O[Na+1]N([NH3+1])P(=O)S FDA Approved: False Molecular Formula: C5H17N5NaO8PS2 Molecular Weight: 393.316 DiffDock Confidence: -1.85 GNINA Minimized Affinity: -4.0693 GNINA Scored Affinity: -0.23986 Adjusted Dock Score: 0.7061045454545455 Good Docking Quality: False Synthesis Accessibility Score: 7.131530308742073 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5227117254622974 Epoxide Ring Present: False PAINS: False logP: -6.729099999999997 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.04111180670437296 TPSA: 217.31 AMES: 0.976505446434021 BBB Martins: 0.18117301389575005 Bioavailability Ma: 0.3159913897514343 Carcinogens Lagunin: 0.8085479140281677 ClinTox: 0.11193979252129793 Top Similarities: []
310	C22H46N4O2+	-4.65	-4.70169	4.866216899778807	Moderate	0.14606741573033707	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CCCC[C@H1](CC)CCCCCC1C(O)(CCC=O)CCCC1[C@@H1][NH3+1] FDA Approved: False Molecular Formula: C22H46N4O2+ Molecular Weight: 398.6360000000002 DiffDock Confidence: -4.65 GNINA Minimized Affinity: -4.70169 GNINA Scored Affinity: 14.84272 Adjusted Dock Score: 0.5948495454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.866216899778807 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14606741573033707 Overall Score: 0.5226463857988094 Epoxide Ring Present: False PAINS: False logP: 2.7129899999999982 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1378422928203528 TPSA: 120.22000000000001 AMES: 0.38735611140728 BBB Martins: 0.23797576278448104 Bioavailability Ma: 0.43081443607807157 Carcinogens Lagunin: 0.4649814411997795 ClinTox: 0.03822896229103208 Top Similarities: [ { "cid": 12314355, "canonical_smiles": "CCCCCCCC1CCCC(=O)NCCCN(CCCCNCCCN1)O", "iupac_name": "19-heptyl-10-hydroxy-1,5,10,14-tetrazacyclononadecan-15-one", "tanimoto_similarity": 0.14606741573033707 }, { "cid": 22828036, "canonical_smiles": "CCCCCCCCCCCCCCCCNC(CCCN=C(N)N)C(=O)O", "iupac_name": "(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid", "tanimoto_similarity": 0.14102564102564102 }, { "cid": 547449, "canonical_smiles": "CCN(CCCCN(CC)CCCN(CC)C(=O)C)CCCN(CC)C(=O)C", "iupac_name": "N-[3-[4-[3-[acetyl(ethyl)amino]propyl-ethylamino]butyl-ethylamino]propyl]-N-ethylacetamide", "tanimoto_similarity": 0.1323529411764706 } ]
311	C15H32N8O2	-3.32	-3.51476	5.1497086181178435	Moderate	0.12987012987012986	False	True
AI Model: v4 @ 0.7 SMILES: CCCC(NCCNNNCC)CC(CCCN=NN=O)C=NC=O FDA Approved: False Molecular Formula: C15H32N8O2 Molecular Weight: 356.475 DiffDock Confidence: -3.32 GNINA Minimized Affinity: -3.51476 GNINA Scored Affinity: -1.22647 Adjusted Dock Score: 0.6073981818181817 Good Docking Quality: False Synthesis Accessibility Score: 5.1497086181178435 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12987012987012986 Overall Score: 0.5220735905930521 Epoxide Ring Present: False PAINS: True logP: 1.5107000000000013 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.07348383091876666 TPSA: 131.70000000000002 AMES: 0.981094217300415 BBB Martins: 0.41493278443813325 Bioavailability Ma: 0.9352193355560303 Carcinogens Lagunin: 0.9770222425460815 ClinTox: 0.6924456775188446 Top Similarities: [ { "cid": 135230945, "canonical_smiles": "CC(C)C(=O)C(CNC(=NCC(C)C(=O)C(CCN=C(N)N)N)N)N", "iupac_name": "2-[(4R)-4-amino-6-(diaminomethylideneamino)-2-methyl-3-oxohexyl]-1-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine", "tanimoto_similarity": 0.12987012987012986 }, { "cid": 67195346, "canonical_smiles": "CCCCNN(C1=NC(=NC(=N1)NCCO)NCCO)NCCCC", "iupac_name": "2-[[4-[bis(butylamino)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanol", "tanimoto_similarity": 0.0958904109589041 }, { "cid": 118242304, "canonical_smiles": "CC(C)C1CC2C(CC1OC3CNC(NC3N=NN)NN)OCCN2", "iupac_name": "7-[[4-(aminodiazenyl)-2-hydrazinyl-1,3-diazinan-5-yl]oxy]-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine", "tanimoto_similarity": 0.07446808510638298 } ]
312	C18H51N17O3S	-3.24	-4.95101	6.317035179327359	Difficult	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNCNNNNCCCN(CCNC)NCNC(N)NC(C(C)NCNNCC=O)NC(=O)S(C)N=O FDA Approved: False Molecular Formula: C18H51N17O3S Molecular Weight: 585.7890000000001 DiffDock Confidence: -3.24 GNINA Minimized Affinity: -4.95101 GNINA Scored Affinity: 12.66452 Adjusted Dock Score: 0.6766822727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.317035179327359 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5216871399543415 Epoxide Ring Present: False PAINS: False logP: -5.856800000000011 Hydrogen Bond Acceptors: 19.0 Hydrogen Bond Donors: 16.0 Lipinski: 1.0 QED: 0.01017231398496083 TPSA: 261.25 AMES: 0.9973989844322204 BBB Martins: 0.13878336735069752 Bioavailability Ma: 0.6927682876586914 Carcinogens Lagunin: 0.9746939420700074 ClinTox: 0.4472803484648466 Top Similarities: []
313	C8H18N5O5	-2.18	-3.08108	5.409684958449734	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: CNCNN(CCC=[NH1])[C@@H1]OO[C@@H1](OC)ON=O FDA Approved: False Molecular Formula: C8H18N5O5 Molecular Weight: 264.262 DiffDock Confidence: -2.18 GNINA Minimized Affinity: -3.08108 GNINA Scored Affinity: 1.48104 Adjusted Dock Score: 0.6446854545454546 Good Docking Quality: False Synthesis Accessibility Score: 5.409684958449734 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5210525463778847 Epoxide Ring Present: False PAINS: False logP: -0.2949399999999984 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1364250459396317 TPSA: 117.5 AMES: 0.9957758545875549 BBB Martins: 0.6289544641971588 Bioavailability Ma: 0.9621712565422058 Carcinogens Lagunin: 0.9408986806869507 ClinTox: 0.4053167998790741 Top Similarities: []
314	C16H33N6O3S	-3.31	-4.49341	5.7250856313023775	Moderate	0.0	False	False
AI Model: v2 @ 0.1 SMILES: CNNNC(CC=[NH1])CCCC(ONC[C@H1]C)C(C)=C[C@@H1](O)CSN=O FDA Approved: False Molecular Formula: C16H33N6O3S Molecular Weight: 389.54600000000005 DiffDock Confidence: -3.31 GNINA Minimized Affinity: -4.49341 GNINA Scored Affinity: 5.96618 Adjusted Dock Score: 0.6523822727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.7250856313023775 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5190465743548967 Epoxide Ring Present: False PAINS: False logP: 1.6293600000000006 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.05206861709403931 TPSA: 130.86 AMES: 0.9755939841270447 BBB Martins: 0.14421821851283312 Bioavailability Ma: 0.8807316660881043 Carcinogens Lagunin: 0.966445529460907 ClinTox: 0.6925297141075134 Top Similarities: []
315	C7H16N3O2	-2.55	-2.36436	4.7603145623971255	Moderate	0.1111111111111111	False	False
AI Model: v3 @ 0.4 SMILES: N1CCCCNC(CC)[O-1].O1[N+1] FDA Approved: False Molecular Formula: C7H16N3O2 Molecular Weight: 174.224 DiffDock Confidence: -2.55 GNINA Minimized Affinity: -2.36436 GNINA Scored Affinity: 3.52276 Adjusted Dock Score: 0.5936072727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.7603145623971255 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1111111111111111 Overall Score: 0.5189488481083467 Epoxide Ring Present: False PAINS: False logP: -1.0424999999999993 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.279663917137212 TPSA: 78.64999999999999 AMES: 0.9387478351593017 BBB Martins: 0.509306651353836 Bioavailability Ma: 0.9459649562835694 Carcinogens Lagunin: 0.7802663505077362 ClinTox: 0.0651386607438326 Top Similarities: [ { "cid": 51723330, "canonical_smiles": "CC(C)(C)OC(=O)NCC(=[NH2+])N", "iupac_name": "[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]azanium", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 54431779, "canonical_smiles": "CCN(CCC#[N+]N(CC)O)O", "iupac_name": "N,3-bis[ethyl(hydroxy)amino]propanenitrilium", "tanimoto_similarity": 0.09302325581395349 }, { "cid": 44123309, "canonical_smiles": "C(CCC(=[NH2+])N)CC(C(=O)[O-])[NH3+]", "iupac_name": "(2S)-7-amino-2-azaniumyl-7-azaniumylideneheptanoate", "tanimoto_similarity": 0.08695652173913043 } ]
316	C10H16N4O2	-2.72	-4.47047	6.575363871971153	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1N(C)CC2C3NC1CC32C(=O)CNC=O FDA Approved: False Molecular Formula: C10H16N4O2 Molecular Weight: 224.26399999999998 DiffDock Confidence: -2.72 GNINA Minimized Affinity: -4.47047 GNINA Scored Affinity: -2.94786 Adjusted Dock Score: 0.6808395454545454 Good Docking Quality: False Synthesis Accessibility Score: 6.575363871971153 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5186487296127622 Epoxide Ring Present: False PAINS: False logP: -1.9442999999999977 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.48433893884923296 TPSA: 73.47 AMES: 0.8516149759292603 BBB Martins: 0.8795348167419433 Bioavailability Ma: 0.926368796825409 Carcinogens Lagunin: 0.29512514621019365 ClinTox: 0.16020621880888938 Top Similarities: []
317	C13H34N10O2	-3.5	-3.69488	4.640819691711385	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNCCCNNCCC=O)CNCCCNNNC=O FDA Approved: False Molecular Formula: C13H34N10O2 Molecular Weight: 362.4830000000001 DiffDock Confidence: -3.5 GNINA Minimized Affinity: -3.69488 GNINA Scored Affinity: -0.68977 Adjusted Dock Score: 0.6065854545454544 Good Docking Quality: False Synthesis Accessibility Score: 4.640819691711385 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5133734411942924 Epoxide Ring Present: False PAINS: False logP: -4.061099999999998 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.04196291359935704 TPSA: 154.44 AMES: 0.9773799657821656 BBB Martins: 0.16444197595119475 Bioavailability Ma: 0.8136837840080261 Carcinogens Lagunin: 0.9418072819709777 ClinTox: 0.16442603655159474 Top Similarities: []
318	C9H26N8O	-3.95	-3.98687	4.4982027563086575	Moderate	0.017543859649122806	False	False
AI Model: v4 @ 0.7 SMILES: CNNNN(CNCCNNCC)CNCC=O FDA Approved: False Molecular Formula: C9H26N8O Molecular Weight: 262.362 DiffDock Confidence: -3.95 GNINA Minimized Affinity: -3.98687 GNINA Scored Affinity: 2.55279 Adjusted Dock Score: 0.5973577272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.4982027563086575 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.017543859649122806 Overall Score: 0.5131762626455599 Epoxide Ring Present: False PAINS: False logP: -3.1607999999999956 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.07559068961702814 TPSA: 104.52000000000001 AMES: 0.9891844630241394 BBB Martins: 0.28762062266469 Bioavailability Ma: 0.920772385597229 Carcinogens Lagunin: 0.9827697992324829 ClinTox: 0.03682544734328985 Top Similarities: [ { "cid": 163949633, "canonical_smiles": "C=NC(CC(N)N)(COCC(CC(N)N)(N)N)N", "iupac_name": "4-[2,4,4-triamino-2-(methylideneamino)butoxy]butane-1,1,3,3-tetramine", "tanimoto_similarity": 0.017543859649122806 } ]
319	C9H18N2O8-2	-3.04	-3.95861	5.674842363469744	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NCC(N=O)OCC1[O-1].O1OOCOCCC(C)[O-1] FDA Approved: False Molecular Formula: C9H18N2O8-2 Molecular Weight: 282.24899999999997 DiffDock Confidence: -3.04 GNINA Minimized Affinity: -3.95861 GNINA Scored Affinity: 0.9605 Adjusted Dock Score: 0.6415731818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.674842363469744 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.513137182326935 Epoxide Ring Present: False PAINS: False logP: -2.266599999999997 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.1296791323898246 TPSA: 147.72 AMES: 0.9923046827316284 BBB Martins: 0.8117205619812011 Bioavailability Ma: 0.9661205172538757 Carcinogens Lagunin: 0.8559368968009948 ClinTox: 0.08577303811907769 Top Similarities: []
320	C12H23N7O5P	-3.26	-4.75637	6.418306884640055	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: NNN=C=C(CCC[NH1][C@@H1][C@H1]COO)OO[C@@H1](OC)C=NPC=N[NH1] FDA Approved: False Molecular Formula: C12H23N7O5P Molecular Weight: 376.334 DiffDock Confidence: -3.26 GNINA Minimized Affinity: -4.75637 GNINA Scored Affinity: 37.87269 Adjusted Dock Score: 0.666835 Good Docking Quality: False Synthesis Accessibility Score: 6.418306884640055 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5130359303413321 Epoxide Ring Present: False PAINS: False logP: -0.04501999999999795 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 4.0 Lipinski: 3.0 QED: 0.04248739275830395 TPSA: 168.11 AMES: 0.9868809461593628 BBB Martins: 0.3276830852031708 Bioavailability Ma: 0.8639930248260498 Carcinogens Lagunin: 0.8554917454719544 ClinTox: 0.6027507662773133 Top Similarities: []
321	C10H20N5O4-	-3.69	-4.05825	5.755447603905589	Moderate	0.11475409836065574	False	False
AI Model: v1 @ 1.0 SMILES: NC=NCN(O1)CC[C@H1]1C(COCNN=O)CC[O-1] FDA Approved: False Molecular Formula: C10H20N5O4- Molecular Weight: 274.30100000000004 DiffDock Confidence: -3.69 GNINA Minimized Affinity: -4.05825 GNINA Scored Affinity: -0.27418 Adjusted Dock Score: 0.6136022727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.755447603905589 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11475409836065574 Overall Score: 0.5103779786067014 Epoxide Ring Present: False PAINS: False logP: -1.4514999999999976 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.12458394633163201 TPSA: 124.6 AMES: 0.9979962229728698 BBB Martins: 0.4444379210472107 Bioavailability Ma: 0.968505036830902 Carcinogens Lagunin: 0.8434741258621216 ClinTox: 0.46754373908042907 Top Similarities: [ { "cid": 123655352, "canonical_smiles": "C[N+]1(CC(=O)N2CCN3[N+]2(O1)O[N+](CC3=O)(C)C)C", "iupac_name": "3,3,12,12-tetramethyl-2,13-dioxa-6,9-diaza-1,3,12-triazoniatricyclo[7.4.0.01,6]tridecane-5,10-dione", "tanimoto_similarity": 0.11475409836065574 }, { "cid": 59824324, "canonical_smiles": "CC(C)C1C(=O)N(C(=O)N1CCONN)CCO[NH]", "iupac_name": null, "tanimoto_similarity": 0.10526315789473684 }, { "cid": 123585437, "canonical_smiles": "C[N+]1(CCN2C(=O)C(=O)N3[N+]2(O1)O[N+](CC3)(C)C)C", "iupac_name": "3,3,12,12-tetramethyl-2,13-dioxa-6,9-diaza-1,3,12-triazoniatricyclo[7.4.0.01,6]tridecane-7,8-dione", "tanimoto_similarity": 0.09836065573770492 } ]
322	C5H8N2O2	-2.51	-2.75784	5.04082235991432	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: N1C(CN=O)C1CC=O FDA Approved: False Molecular Formula: C5H8N2O2 Molecular Weight: 128.13099999999997 DiffDock Confidence: -2.51 GNINA Minimized Affinity: -2.75784 GNINA Scored Affinity: 41.80672 Adjusted Dock Score: 0.6134927272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.04082235991432 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5089742202847323 Epoxide Ring Present: False PAINS: False logP: -0.3178000000000003 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3203144717888656 TPSA: 68.44 AMES: 0.9961092114448548 BBB Martins: 0.6138494610786438 Bioavailability Ma: 0.9221583604812622 Carcinogens Lagunin: 0.939785099029541 ClinTox: 0.16227613389492035 Top Similarities: []
323	C6H22N10O	-3.4	-3.59795	4.982339658763633	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNCNNNNNCCNN(C)NC=O FDA Approved: False Molecular Formula: C6H22N10O Molecular Weight: 250.311 DiffDock Confidence: -3.4 GNINA Minimized Affinity: -3.59795 GNINA Scored Affinity: 0.26621 Adjusted Dock Score: 0.6071795454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.982339658763633 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5061702676840405 Epoxide Ring Present: False PAINS: False logP: -4.626699999999998 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 9.0 Lipinski: 3.0 QED: 0.06810286009176388 TPSA: 128.57999999999998 AMES: 0.9923754692077636 BBB Martins: 0.3968512676656246 Bioavailability Ma: 0.9646042943000793 Carcinogens Lagunin: 0.9839827299118042 ClinTox: 0.04751883345888928 Top Similarities: []
324	C19H45N10O2	-3.4	-3.75606	5.264326005290986	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNNCN(CNNCN)N(CCC)NCC(OCCC=CCNCN[C@@H1]CC)C=O FDA Approved: False Molecular Formula: C19H45N10O2 Molecular Weight: 445.6370000000002 DiffDock Confidence: -3.4 GNINA Minimized Affinity: -3.75606 GNINA Scored Affinity: 3.11284 Adjusted Dock Score: 0.6143663636363635 Good Docking Quality: False Synthesis Accessibility Score: 5.264326005290986 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5045753362460588 Epoxide Ring Present: False PAINS: False logP: -1.6917099999999923 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.028221206207164583 TPSA: 143.01 AMES: 0.9602336049079895 BBB Martins: 0.1784481205046177 Bioavailability Ma: 0.7334048420190811 Carcinogens Lagunin: 0.9075255393981934 ClinTox: 0.3363448895514011 Top Similarities: []
325	C14H28N2O4	-3.93	-3.73425	4.482258045516098	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N=1C(C)(C)CC[C@H1](CO)CCCOCC(N)C=O.C=1O FDA Approved: False Molecular Formula: C14H28N2O4 Molecular Weight: 288.388 DiffDock Confidence: -3.93 GNINA Minimized Affinity: -3.73425 GNINA Scored Affinity: 0.3626 Adjusted Dock Score: 0.5868749999999999 Good Docking Quality: False Synthesis Accessibility Score: 4.482258045516098 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.50408523787742 Epoxide Ring Present: False PAINS: False logP: 1.0630000000000006 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.21546263788137113 TPSA: 105.14 AMES: 0.21126204133033752 BBB Martins: 0.515228658914566 Bioavailability Ma: 0.822929048538208 Carcinogens Lagunin: 0.17744534611701965 ClinTox: 0.16150155290961266 Top Similarities: []
326	C16H37N11O2	-2.77	-2.50461	5.324558087396802	Moderate	0.1	False	False
AI Model: v4 @ 0.4 SMILES: CNC=NNCNCCNN(CNC=O)NCCCNNC(C1)C1NCCC=O FDA Approved: False Molecular Formula: C16H37N11O2 Molecular Weight: 415.5470000000002 DiffDock Confidence: -2.77 GNINA Minimized Affinity: -2.50461 GNINA Scored Affinity: -0.97013 Adjusted Dock Score: 0.5889822727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.324558087396802 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1 Overall Score: 0.5017371864416873 Epoxide Ring Present: False PAINS: False logP: -3.8956999999999997 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.021252180674495087 TPSA: 158.01 AMES: 0.9718001246452331 BBB Martins: 0.31271470338106155 Bioavailability Ma: 0.7993375420570373 Carcinogens Lagunin: 0.8618208408355713 ClinTox: 0.2551609344780445 Top Similarities: [ { "cid": 153815587, "canonical_smiles": "CCN(CCCN(C)C)C(CCCCN(C(=N)N)N=C(N)N)(C(=O)O)N=C(N)N", "iupac_name": "(2S)-6-[carbamimidoyl-(diaminomethylideneamino)amino]-2-(diaminomethylideneamino)-2-[3-(dimethylamino)propyl-ethylamino]hexanoic acid", "tanimoto_similarity": 0.1 }, { "cid": 86741827, "canonical_smiles": "CCN(C(CCCCN(C(=N)N)N=C(N)N)(CCCN(C)C)C(=O)O)N=C(N)N", "iupac_name": "(2S)-6-[carbamimidoyl-(diaminomethylideneamino)amino]-2-[(diaminomethylideneamino)-ethylamino]-2-[3-(dimethylamino)propyl]hexanoic acid", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 141549122, "canonical_smiles": "CCN(C(CCCCN(C(=N)N)N=C(N)N)(CCCN(C)C)C(=O)O)N=C(N)N", "iupac_name": "(2R)-6-[carbamimidoyl-(diaminomethylideneamino)amino]-2-[2-deuterioethyl-(diaminomethylideneamino)amino]-2-[3-(dimethylamino)propyl]hexanoic acid", "tanimoto_similarity": 0.09090909090909091 } ]
327	C17H24N2O5	-3.74	-4.64745	6.307588705295807	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: C1C2N=CC(CC[NH1]2)C1C(=O)CCC(O[C@H1]3OC)(O)C3C=CC=O FDA Approved: False Molecular Formula: C17H24N2O5 Molecular Weight: 336.388 DiffDock Confidence: -3.74 GNINA Minimized Affinity: -4.64745 GNINA Scored Affinity: 45.02162 Adjusted Dock Score: 0.6378840909090908 Good Docking Quality: False Synthesis Accessibility Score: 6.307588705295807 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4966782434176689 Epoxide Ring Present: False PAINS: False logP: 0.42459999999999926 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5166685788092859 TPSA: 97.22 AMES: 0.8872543573379517 BBB Martins: 0.6460869371891022 Bioavailability Ma: 0.835506796836853 Carcinogens Lagunin: 0.08859314545989036 ClinTox: 0.4289448022842407 Top Similarities: []
328	C16H33N5O2	-2.52	-2.31527	5.099869196581956	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)COC1C[C@H1]1C2CC2C(CNCCC)OCCCC=[NH1] FDA Approved: False Molecular Formula: C16H33N5O2 Molecular Weight: 327.47300000000007 DiffDock Confidence: -2.52 GNINA Minimized Affinity: -2.31527 GNINA Scored Affinity: 1.50435 Adjusted Dock Score: 0.592875909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.099869196581956 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.49426113654060294 Epoxide Ring Present: False PAINS: False logP: 0.8490700000000011 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1237635477386093 TPSA: 109.62 AMES: 0.6914188146591187 BBB Martins: 0.5844041168689728 Bioavailability Ma: 0.8863089561462403 Carcinogens Lagunin: 0.5161706507205963 ClinTox: 0.448568195104599 Top Similarities: []
329	C38H78N16O6S	-3.91	-4.72357	6.479644242627868	Difficult	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(NCCCNNCCNC)NCCCNNC(=C1C(C)NNC1=O)OC2CCC(=O)SC(C)(CC2)NCCNO[C@@H1](CCCCCC=O)C(C)N(C)C(=N)CC=O FDA Approved: False Molecular Formula: C38H78N16O6S Molecular Weight: 887.2149999999993 DiffDock Confidence: -3.91 GNINA Minimized Affinity: -4.72357 GNINA Scored Affinity: 23.62277 Adjusted Dock Score: 0.6328440909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.479644242627868 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.489578787032512 Epoxide Ring Present: False PAINS: False logP: -1.1903300000000059 Hydrogen Bond Acceptors: 21.0 Hydrogen Bond Donors: 14.0 Lipinski: 1.0 QED: 0.006704970209347699 TPSA: 273.46 AMES: 0.9481723427772522 BBB Martins: 0.11541002728044987 Bioavailability Ma: 0.5566395282745361 Carcinogens Lagunin: 0.6518389761447907 ClinTox: 0.702759051322937 Top Similarities: []
330	C30H64N10O4	-4.19	-3.95696	5.929579611757724	Moderate	0.10989010989010989	False	False
AI Model: v4 @ 0.7 SMILES: CNNCCCNCCNNNC(CNCNC)CNCNC(O)(C1)CC[C@@H1](CC1C=O)C(CCC=O)C[C@@H1](C)CCC=O FDA Approved: False Molecular Formula: C30H64N10O4 Molecular Weight: 628.9080000000004 DiffDock Confidence: -4.19 GNINA Minimized Affinity: -3.95696 GNINA Scored Affinity: 31.69005 Adjusted Dock Score: 0.5839981818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.929579611757724 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10989010989010989 Overall Score: 0.48653612107071864 Epoxide Ring Present: False PAINS: False logP: -1.144799999999998 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.015032868577030182 TPSA: 191.73999999999998 AMES: 0.6723628878593445 BBB Martins: 0.15475136674940587 Bioavailability Ma: 0.5333844125270844 Carcinogens Lagunin: 0.5930843353271484 ClinTox: 0.32469379603862764 Top Similarities: [ { "cid": 21035837, "canonical_smiles": "CC(CCCCNC(=O)C(CCCCNC(=O)C(CCCCN)N)N)NC(=O)C(CCCCNC(=O)C(CCCCN)N)N", "iupac_name": "2,6-diamino-N-[5-amino-6-[5-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexylamino]-6-oxohexyl]hexanamide", "tanimoto_similarity": 0.10989010989010989 }, { "cid": 16725488, "canonical_smiles": "CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N.CC(=O)O.CC(=O)O", "iupac_name": "acetic acid;1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine", "tanimoto_similarity": 0.10416666666666667 }, { "cid": 118288458, "canonical_smiles": "CC(CC(=O)NCCN)CN(CCN(CC(C)CC(=O)NCCN)CC(C)CC(=O)NCCN)CC(C)CC(=O)NCCN", "iupac_name": "N-(2-aminoethyl)-4-[[4-(2-aminoethylamino)-2-methyl-4-oxobutyl]-[2-[bis[4-(2-aminoethylamino)-2-methyl-4-oxobutyl]amino]ethyl]amino]-3-methylbutanamide", "tanimoto_similarity": 0.10112359550561797 } ]
331	C28H45N3NaO17S-	-4.46	-5.38158	6.699734443400765	Difficult	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NCC=NCC[C@H1](CCCO)OC(O1)C(O)S[O-1].O=C1[O-1].[Na+1]NC(C)OC=CC(C=O)=C(CCC)COOOCOOC[C@@H1]=C([C@@H1]O)O[C@H1]=O FDA Approved: False Molecular Formula: C28H45N3NaO17S- Molecular Weight: 750.7290000000003 DiffDock Confidence: -4.46 GNINA Minimized Affinity: -5.38158 GNINA Scored Affinity: 8.10791 Adjusted Dock Score: 0.6352536363636364 Good Docking Quality: False Synthesis Accessibility Score: 6.699734443400765 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4862540982274578 Epoxide Ring Present: False PAINS: False logP: -2.975409999999986 Hydrogen Bond Acceptors: 21.0 Hydrogen Bond Donors: 5.0 Lipinski: 2.0 QED: 0.0038407641878725808 TPSA: 291.49999999999994 AMES: 0.8362496972084046 BBB Martins: 0.2526534490287304 Bioavailability Ma: 0.23710876405239106 Carcinogens Lagunin: 0.21243865489959718 ClinTox: 0.15069233179092406 Top Similarities: []
332	C7H14N4O5	-3.34	-3.16333	5.541707490323635	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: CNC[C@H1]N(CC=O)[C@@H1]OO[C@@H1](ON)N=O FDA Approved: False Molecular Formula: C7H14N4O5 Molecular Weight: 234.21199999999996 DiffDock Confidence: -3.34 GNINA Minimized Affinity: -3.16333 GNINA Scored Affinity: -0.48946 Adjusted Dock Score: 0.5904240909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.541707490323635 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.48284882597260614 Epoxide Ring Present: False PAINS: False logP: -1.1237199999999978 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.15168344655174174 TPSA: 115.48000000000002 AMES: 0.9987211704254151 BBB Martins: 0.49825961142778397 Bioavailability Ma: 0.9473225712776184 Carcinogens Lagunin: 0.9738239884376526 ClinTox: 0.3517885059118271 Top Similarities: []
333	C9H14N5O5PS	-3.11	-3.75842	6.772960742351703	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: N1=CN[C@H1]N(N2O1)C=C2S([C@@H1]P)(C=O)[C@H1]OOOC[C@@H1]N FDA Approved: False Molecular Formula: C9H14N5O5PS Molecular Weight: 335.2820000000001 DiffDock Confidence: -3.11 GNINA Minimized Affinity: -3.75842 GNINA Scored Affinity: 1.50912 Adjusted Dock Score: 0.6289736363636365 Good Docking Quality: False Synthesis Accessibility Score: 6.772960742351703 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4805448471396592 Epoxide Ring Present: False PAINS: False logP: -0.30024000000000023 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.209284575645075 TPSA: 114.26 AMES: 0.7891050994396209 BBB Martins: 0.5506303876638412 Bioavailability Ma: 0.8419221878051758 Carcinogens Lagunin: 0.43590601682662966 ClinTox: 0.2246423304080963 Top Similarities: []
334	C30H58N9O8	-4.11	-4.8694	7.0426733854654975	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: CN1NNC(CC[NH1]C[C@@H1]O[C@@H1]1)CCOC(ONC[C@H1]C)C(C)N[C@@H1](C=CC=O)C(=O)CCC(CNNC)(O)C[C@@H1](C)C(O)NC=O FDA Approved: False Molecular Formula: C30H58N9O8 Molecular Weight: 672.8490000000003 DiffDock Confidence: -4.11 GNINA Minimized Affinity: -4.8694 GNINA Scored Affinity: -2.07608 Adjusted Dock Score: 0.6294727272727272 Good Docking Quality: False Synthesis Accessibility Score: 7.0426733854654975 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.47487564193915055 Epoxide Ring Present: False PAINS: False logP: -1.9380299999999921 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.016774776976048785 TPSA: 218.83999999999997 AMES: 0.8887922167778015 BBB Martins: 0.06253509866073728 Bioavailability Ma: 0.6210016548633576 Carcinogens Lagunin: 0.5335828423500061 ClinTox: 0.597750985622406 Top Similarities: []
335	C37H53N5O12PS	-4.28	-4.85842	7.847646403059224	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: C=12NC=[C@H1][C@@H1][C@H1]OO[C@@H1][C@H1](ON3PC3C=1CCCOC(N)C2[C@H1]=O)CNC(=O)C=C=C[C@@H1](CC)C(CO[C@@H1]SC=O)C(=O)ON[C@@H1](C)C(CC(=O)C[C@@H1]C)CO FDA Approved: False Molecular Formula: C37H53N5O12PS Molecular Weight: 822.8950000000001 DiffDock Confidence: -4.28 GNINA Minimized Affinity: -4.85842 GNINA Scored Affinity: 21.05409 Adjusted Dock Score: 0.6204736363636364 Good Docking Quality: False Synthesis Accessibility Score: 7.847646403059224 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4511379435683809 Epoxide Ring Present: False PAINS: False logP: 2.4266500000000026 Hydrogen Bond Acceptors: 17.0 Hydrogen Bond Donors: 5.0 Lipinski: 2.0 QED: 0.016380507741844484 TPSA: 226.07999999999993 AMES: 0.8662078022956848 BBB Martins: 0.057205491606146096 Bioavailability Ma: 0.7168130993843078 Carcinogens Lagunin: 0.23898829519748688 ClinTox: 0.46184828877449036 Top Similarities: []
336	C35H74N19O18P	-4.75	-5.02659	7.471308871185871	Difficult	0.0	False	True
AI Model: v4 @ 1.0 SMILES: CCNCNNCCNNNN(CCC=NNOCC)N=NCC1(CCOCN2)[C@@H1](C)CCCC1(O)N([C@@H1]OO2)COONOC(OO)(OON[C@H1][C@@H1])CCCNN(OC=CCN(O3)C3OPCOC=O)NO FDA Approved: False Molecular Formula: C35H74N19O18P Molecular Weight: 1080.0660000000007 DiffDock Confidence: -4.75 GNINA Minimized Affinity: -5.02659 GNINA Scored Affinity: -0.71986 Adjusted Dock Score: 0.6046177272727272 Good Docking Quality: False Synthesis Accessibility Score: 7.471308871185871 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.44919465892314225 Epoxide Ring Present: False PAINS: True logP: -2.4972300000000107 Hydrogen Bond Acceptors: 36.0 Hydrogen Bond Donors: 15.0 Lipinski: 1.0 QED: 0.0028641012784829025 TPSA: 404.44999999999993 AMES: 0.9919982194900513 BBB Martins: 0.27859564647078516 Bioavailability Ma: 0.8227045178413391 Carcinogens Lagunin: 0.6032516300678253 ClinTox: 0.8841959238052368 Top Similarities: []
337	C18H47N14O8PS	-3.59	-3.04533	7.3405267023387895	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNNCN(NNNN(C)NN)NNCNCC(OCPCCOOOC=[C@@H1]1)NOCS[C@@H1](OOC)C1CCCN=O FDA Approved: False Molecular Formula: C18H47N14O8PS Molecular Weight: 650.7050000000002 DiffDock Confidence: -3.59 GNINA Minimized Affinity: -3.04533 GNINA Scored Affinity: 10.78006 Adjusted Dock Score: 0.5725604545454546 Good Docking Quality: False Synthesis Accessibility Score: 7.3405267023387895 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4312637020692391 Epoxide Ring Present: False PAINS: False logP: -3.0703000000000022 Hydrogen Bond Acceptors: 23.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.011898820291720706 TPSA: 246.83999999999992 AMES: 0.9974897980690003 BBB Martins: 0.2369934394955635 Bioavailability Ma: 0.917980432510376 Carcinogens Lagunin: 0.9241540312767029 ClinTox: 0.6023705177009105 Top Similarities: []
338	C31H59N10NaO16PS2+	-4.07	-3.50618	7.514271878372456	Difficult	0.0	False	False
AI Model: v3 @ 0.7 SMILES: N=COS[O-1].C.[Na+1].C(CC=CC(P)(OCCCC=O)CC=C[C@@H1][C@H1]OO[C@@H1](C)OC(OS[NH3+1])=O)([C@@H1])(CCOON([C@@H1](C=O)C=O)NNCN(OCCNN)NCC)N=O.C=O FDA Approved: False Molecular Formula: C31H59N10NaO16PS2+ Molecular Weight: 945.9649999999996 DiffDock Confidence: -4.07 GNINA Minimized Affinity: -3.50618 GNINA Scored Affinity: 5.19046 Adjusted Dock Score: 0.5695081818181819 Good Docking Quality: False Synthesis Accessibility Score: 7.514271878372456 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.42541872088465255 Epoxide Ring Present: False PAINS: False logP: -2.36536 Hydrogen Bond Acceptors: 27.0 Hydrogen Bond Donors: 7.0 Lipinski: 1.0 QED: 0.0026918624084090238 TPSA: 353.0199999999999 AMES: 0.9915011763572693 BBB Martins: 0.14009825866669418 Bioavailability Ma: 0.3361654818058014 Carcinogens Lagunin: 0.7948841691017151 ClinTox: 0.3069108992815018 Top Similarities: []
339	C25H54N6O2PS	-5.0	-2.99273	5.695755047814025	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CN=CNCNCC(C)C(CC(CNCC)C)(C)SCCNPCCCCCON[C@@H1]CCC=O FDA Approved: False Molecular Formula: C25H54N6O2PS Molecular Weight: 533.7880000000004 DiffDock Confidence: -5.0 GNINA Minimized Affinity: -2.99273 GNINA Scored Affinity: 15.3352 Adjusted Dock Score: 0.49966954545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.695755047814025 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.4204350923718096 Epoxide Ring Present: False PAINS: False logP: 3.560390000000001 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.02080009442530618 TPSA: 98.81 AMES: 0.2991499274969101 BBB Martins: 0.30050871670246126 Bioavailability Ma: 0.5283830910921097 Carcinogens Lagunin: 0.29889627546072006 ClinTox: 0.2767541527748108 Top Similarities: []