Drug Discovery Report

Protein Information

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

Protein ID: P0C6U8

Protein Target: Replicase polyprotein 1a

Protein Sequence:

MESLVLGVNEKTHVQLSLPVLQVRDVLVRGFGDSVEEALSEAREHLKNGTCGLVELEKGVLPQLEQPYVFIKRSDALSTNHGHKVVELVAEMDGIQYGRSGITLGVLVPHVGETPIAYRNVLLRKNGNKGAGGHSYGIDLKSYDLGDELGTDPIEDYEQNWNTKHGSGALRELTRELNGGAVTRYVDNNFCGPDGYPLDCIKDFLARAGKSMCTLSEQLDYIESKRGVYCCRDHEHEIAWFTERSDKSYEHQTPFEIKSAKKFDTFKGECPKFVFPLNSKVKVIQPRVEKKKTEGFMGRIRSVYPVASPQECNNMHLSTLMKCNHCDEVSWQTCDFLKATCEHCGTENLVIEGPTTCGYLPTNAVVKMPCPACQDPEIGPEHSVADYHNHSNIETRLRKGGRTRCFGGCVFAYVGCYNKRAYWVPRASADIGSGHTGITGDNVETLNEDLLEILSRERVNINIVGDFHLNEEVAIILASFSASTSAFIDTIKSLDYKSFKTIVESCGNYKVTKGKPVKGAWNIGQQRSVLTPLCGFPSQAAGVIRSIFARTLDAANHSIPDLQRAAVTILDGISEQSLRLVDAMVYTSDLLTNSVIIMAYVTGGLVQQTSQWLSNLLGTTVEKLRPIFEWIEAKLSAGVEFLKDAWEILKFLITGVFDIVKGQIQVASDNIKDCVKCFIDVVNKALEMCIDQVTIAGAKLRSLNLGEVFIAQSKGLYRQCIRGKEQLQLLMPLKAPKEVTFLEGDSHDTVLTSEEVVLKNGELEALETPVDSFTNGAIVGTPVCVNGLMLLEIKDKEQYCALSPGLLATNNVFRLKGGAPIKGVTFGEDTVWEVQGYKNVRITFELDERVDKVLNEKCSVYTVESGTEVTEFACVVAEAVVKTLQPVSDLLTNMGIDLDEWSVATFYLFDDAGEENFSSRMYCSFYPPDEEEEDDAECEEEEIDETCEHEYGTEDDYQGLPLEFGASAETVRVEEEEEEDWLDDTTEQSEIEPEPEPTPEEPVNQFTGYLKLTDNVAIKCVDIVKEAQSANPMVIVNAANIHLKHGGGVAGALNKATNGAMQKESDDYIKLNGPLTVGGSCLLSGHNLAKKCLHVVGPNLNAGEDIQLLKAAYENFNSQDILLAPLLSAGIFGAKPLQSLQVCVQTVRTQVYIAVNDKALYEQVVMDYLDNLKPRVEAPKQEEPPNTEDSKTEEKSVVQKPVDVKPKIKACIDEVTTTLEETKFLTNKLLLFADINGKLYHDSQNMLRGEDMSFLEKDAPYMVGDVITSGDITCVVIPSKKAGGTTEMLSRALKKVPVDEYITTYPGQGCAGYTLEEAKTALKKCKSAFYVLPSEAPNAKEEILGTVSWNLREMLAHAEETRKLMPICMDVRAIMATIQRKYKGIKIQEGIVDYGVRFFFYTSKEPVASIITKLNSLNEPLVTMPIGYVTHGFNLEEAARCMRSLKAPAVVSVSSPDAVTTYNGYLTSSSKTSEEHFVETVSLAGSYRDWSYSGQRTELGVEFLKRGDKIVYHTLESPVEFHLDGEVLSLDKLKSLLSLREVKTIKVFTTVDNTNLHTQLVDMSMTYGQQFGPTYLDGADVTKIKPHVNHEGKTFFVLPSDDTLRSEAFEYYHTLDESFLGRYMSALNHTKKWKFPQVGGLTSIKWADNNCYLSSVLLALQQLEVKFNAPALQEAYYRARAGDAANFCALILAYSNKTVGELGDVRETMTHLLQHANLESAKRVLNVVCKHCGQKTTTLTGVEAVMYMGTLSYDNLKTGVSIPCVCGRDATQYLVQQESSFVMMSAPPAEYKLQQGTFLCANEYTGNYQCGHYTHITAKETLYRIDGAHLTKMSEYKGPVTDVFYKETSYTTTIKPVSYKLDGVTYTEIEPKLDGYYKKDNAYYTEQPIDLVPTQPLPNASFDNFKLTCSNTKFADDLNQMTGFTKPASRELSVTFFPDLNGDVVAIDYRHYSASFKKGAKLLHKPIVWHINQATTKTTFKPNTWCLRCLWSTKPVDTSNSFEVLAVEDTQGMDNLACESQQPTSEEVVENPTIQKEVIECDVKTTEVVGNVILKPSDEGVKVTQELGHEDLMAAYVENTSITIKKPNELSLALGLKTIATHGIAAINSVPWSKILAYVKPFLGQAAITTSNCAKRLAQRVFNNYMPYVFTLLFQLCTFTKSTNSRIRASLPTTIAKNSVKSVAKLCLDAGINYVKSPKFSKLFTIAMWLLLLSICLGSLICVTAAFGVLLSNFGAPSYCNGVRELYLNSSNVTTMDFCEGSFPCSICLSGLDSLDSYPALETIQVTISSYKLDLTILGLAAEWVLAYMLFTKFFYLLGLSAIMQVFFGYFASHFISNSWLMWFIISIVQMAPVSAMVRMYIFFASFYYIWKSYVHIMDGCTSSTCMMCYKRNRATRVECTTIVNGMKRSFYVYANGGRGFCKTHNWNCLNCDTFCTGSTFISDEVARDLSLQFKRPINPTDQSSYIVDSVAVKNGALHLYFDKAGQKTYERHPLSHFVNLDNLRANNTKGSLPINVIVFDGKSKCDESASKSASVYYSQLMCQPILLLDQALVSDVGDSTEVSVKMFDAYVDTFSATFSVPMEKLKALVATAHSELAKGVALDGVLSTFVSAARQGVVDTDVDTKDVIECLKLSHHSDLEVTGDSCNNFMLTYNKVENMTPRDLGACIDCNARHINAQVAKSHNVSLIWNVKDYMSLSEQLRKQIRSAAKKNNIPFRLTCATTRQVVNVITTKISLKGGKIVSTCFKLMLKATLLCVLAALVCYIVMPVHTLSIHDGYTNEIIGYKAIQDGVTRDIISTDDCFANKHAGFDAWFSQRGGSYKNDKSCPVVAAIITREIGFIVPGLPGTVLRAINGDFLHFLPRVFSAVGNICYTPSKLIEYSDFATSACVLAAECTIFKDAMGKPVPYCYDTNLLEGSISYSELRPDTRYVLMDGSIIQFPNTYLEGSVRVVTTFDAEYCRHGTCERSEVGICLSTSGRWVLNNEHYRALSGVFCGVDAMNLIANIFTPLVQPVGALDVSASVVAGGIIAILVTCAAYYFMKFRRVFGEYNHVVAANALLFLMSFTILCLVPAYSFLPGVYSVFYLYLTFYFTNDVSFLAHLQWFAMFSPIVPFWITAIYVFCISLKHCHWFFNNYLRKRVMFNGVTFSTFEEAALCTFLLNKEMYLKLRSETLLPLTQYNRYLALYNKYKYFSGALDTTSYREAACCHLAKALNDFSNSGADVLYQPPQTSITSAVLQSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQGKFKKIVKGTHHWMLLTFLTSLLILVQSTQWSLFFFVYENAFLPFTLGIMAIAACAMLLVKHKHAFLCLFLLPSLATVAYFNMVYMPASWVMRIMTWLELADTSLSGYRLKDCVMYASALVLLILMTARTVYDDAARRVWTLMNVITLVYKVYYGNALDQAISMWALVISVTSNYSGVVTTIMFLARAIVFVCVEYYPLLFITGNTLQCIMLVYCFLGYCCCCYFGLFCLLNRYFRLTLGVYDYLVSTQEFRYMNSQGLLPPKSSIDAFKLNIKLLGIGGKPCIKVATVQSKMSDVKCTSVVLLSVLQQLRVESSSKLWAQCVQLHNDILLAKDTTEAFEKMVSLLSVLLSMQGAVDINRLCEEMLDNRATLQAIASEFSSLPSYAAYATAQEAYEQAVANGDSEVVLKKLKKSLNVAKSEFDRDAAMQRKLEKMADQAMTQMYKQARSEDKRAKVTSAMQTMLFTMLRKLDNDALNNIINNARDGCVPLNIIPLTTAAKLMVVVPDYGTYKNTCDGNTFTYASALWEIQQVVDADSKIVQLSEINMDNSPNLAWPLIVTALRANSAVKLQNNELSPVALRQMSCAAGTTQTACTDDNALAYYNNSKGGRFVLALLSDHQDLKWARFPKSDGTGTIYTELEPPCRFVTDTPKGPKVKYLYFIKGLNNLNRGMVLGSLAATVRLQAGNATEVPANSTVLSFCAFAVDPAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLRNTVCTVCGMWKGYGCSCDQLREPLMQSADASTFLNGFAV

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: -2.05

GNINA Minimized Affinity: -5.86869

GNINA Scored Affinity: -2.93728

Adjusted Dock Score: 0.777895

Good Docking Quality: False

Synthesis Accessibility Score: 4.576292619865924

Synthesis Accessibility Difficulty: Moderate

Similarity Score: 1.0

Overall Score: 0.7761585806696462

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 312 Drug Candidates

Index	Molecular Formula	DiffDock Confidence	GNINA Minimized Affinity	Synthesis Accessibility	Synthesis Accessibility Difficulty	Similarity Score	Epoxide Ring	PAINS
0	C23H32F3N5O4	-2.05	-5.86869	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: -2.05 GNINA Minimized Affinity: -5.86869 GNINA Scored Affinity: -2.93728 Adjusted Dock Score: 0.777895 Good Docking Quality: False Synthesis Accessibility Score: 4.576292619865924 Synthesis Accessibility Difficulty: Moderate Similarity Score: 1.0 Overall Score: 0.7761585806696462 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	C18H37N5O	-1.5	-5.73898	3.7293439078100032	Easy	0.13333333333333333	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)NCC1CC[C@H1]1CC(=O)CCCCCCCC[NH1]C2CC2 FDA Approved: False Molecular Formula: C18H37N5O Molecular Weight: 339.5280000000001 DiffDock Confidence: -1.5 GNINA Minimized Affinity: -5.73898 GNINA Scored Affinity: -1.78706 Adjusted Dock Score: 0.7994990909090909 Good Docking Quality: True Synthesis Accessibility Score: 3.7293439078100032 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.13333333333333333 Overall Score: 0.6790223222506868 Epoxide Ring Present: False PAINS: False logP: 2.008499999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.20700675582256675 TPSA: 96.41 AMES: 0.7924194574356079 BBB Martins: 0.6195552945137024 Bioavailability Ma: 0.9054389953613281 Carcinogens Lagunin: 0.7310838103294373 ClinTox: 0.4040496528148651 Top Similarities: [ { "cid": 129067004, "canonical_smiles": "CC(C)N1CCC(C(C1)CC(C)(C)N2CCNC(C2)C(=O)N)NC", "iupac_name": "4-[2-methyl-1-[4-(methylamino)-1-propan-2-ylpiperidin-3-yl]propan-2-yl]piperazine-2-carboxamide", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 57442388, "canonical_smiles": "CC(C)N1CCN(CC1)C(=O)CN2CCN(CC2)CCCN(C)C", "iupac_name": "2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone", "tanimoto_similarity": 0.10606060606060606 }, { "cid": 67218100, "canonical_smiles": "CCCCCCCCCCCCN=C(N)N=C(N)N1CCOCC1", "iupac_name": "N'-(N'-dodecylcarbamimidoyl)morpholine-4-carboximidamide", "tanimoto_similarity": 0.09230769230769231 } ]
2	C9H17N9O5	-0.75	-7.42374	6.944255773062227	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: N12NN=[C@H1]NOO[C@@H1]O[C@@H1][C@H1]1O[C@@H1](N)NOC3=N[NH1][NH1]CC3C2 FDA Approved: False Molecular Formula: C9H17N9O5 Molecular Weight: 331.29300000000006 DiffDock Confidence: -0.75 GNINA Minimized Affinity: -7.42374 GNINA Scored Affinity: -4.01579 Adjusted Dock Score: 0.9135790909090908 Good Docking Quality: True Synthesis Accessibility Score: 6.944255773062227 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6617318363561929 Epoxide Ring Present: False PAINS: False logP: -3.3423199999999973 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.24517745111683942 TPSA: 160.28000000000003 AMES: 0.9983821868896484 BBB Martins: 0.2704374730587006 Bioavailability Ma: 0.9843978524208069 Carcinogens Lagunin: 0.5295813351869583 ClinTox: 0.4343274742364883 Top Similarities: []
3	C9H19N5O	-0.83	-5.38418	6.100194937158688	Difficult	0.27450980392156865	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)NC2CCC[C@H1]1C2(C)C(N)C=O FDA Approved: False Molecular Formula: C9H19N5O Molecular Weight: 213.285 DiffDock Confidence: -0.83 GNINA Minimized Affinity: -5.38418 GNINA Scored Affinity: -3.41181 Adjusted Dock Score: 0.8168718181818182 Good Docking Quality: True Synthesis Accessibility Score: 6.100194937158688 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.27450980392156865 Overall Score: 0.658805487136224 Epoxide Ring Present: False PAINS: False logP: -1.3614999999999973 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.33403509039834445 TPSA: 96.41 AMES: 0.9889649271965026 BBB Martins: 0.404520620778203 Bioavailability Ma: 0.9665175437927246 Carcinogens Lagunin: 0.6662268936634064 ClinTox: 0.24935072287917137 Top Similarities: [ { "cid": 18517446, "canonical_smiles": "CC(C=O)N(C1CCCNC1)N=C(N)N", "iupac_name": "2-[1-oxopropan-2-yl(piperidin-3-yl)amino]guanidine", "tanimoto_similarity": 0.27450980392156865 }, { "cid": 18517445, "canonical_smiles": "CC(C=O)N(C1CCNCC1)N=C(N)N", "iupac_name": "2-[1-oxopropan-2-yl(piperidin-4-yl)amino]guanidine", "tanimoto_similarity": 0.24489795918367346 }, { "cid": 9899235, "canonical_smiles": "CC1(N=C(NC(=N1)N(C)C)N)CCCO", "iupac_name": "3-[2-amino-6-(dimethylamino)-4-methyl-1H-1,3,5-triazin-4-yl]propan-1-ol", "tanimoto_similarity": 0.09090909090909091 } ]
4	C14H29N5O	-1.05	-5.28696	4.82427333689139	Moderate	0.14492753623188406	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCCCC1=[C@H1]C1C(N)CCCC=C(O)CC FDA Approved: False Molecular Formula: C14H29N5O Molecular Weight: 283.42 DiffDock Confidence: -1.05 GNINA Minimized Affinity: -5.28696 GNINA Scored Affinity: -0.47535 Adjusted Dock Score: 0.8014527272727273 Good Docking Quality: True Synthesis Accessibility Score: 4.82427333689139 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14492753623188406 Overall Score: 0.6576995512311355 Epoxide Ring Present: False PAINS: False logP: 1.226299999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.12806871648570906 TPSA: 113.56 AMES: 0.8136513590812683 BBB Martins: 0.4221918612718582 Bioavailability Ma: 0.8671204328536988 Carcinogens Lagunin: 0.8809952974319458 ClinTox: 0.24051902145147325 Top Similarities: [ { "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": 0.14492753623188406 }, { "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": 0.13513513513513514 }, { "cid": 21701743, "canonical_smiles": "CCCCCN.CCCCCN=C1C=CN=C(N1O)N", "iupac_name": "1-hydroxy-6-pentyliminopyrimidin-2-amine;pentan-1-amine", "tanimoto_similarity": 0.12857142857142856 } ]
5	C16H28N4O	-1.54	-7.51241	6.168836896197855	Difficult	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCC1CC2CC(CC(C)CO1)CCC=C3C=C23 FDA Approved: False Molecular Formula: C16H28N4O Molecular Weight: 292.42699999999996 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -7.51241 GNINA Scored Affinity: -2.80218 Adjusted Dock Score: 0.8781095454545453 Good Docking Quality: True Synthesis Accessibility Score: 6.168836896197855 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6559081624077243 Epoxide Ring Present: False PAINS: False logP: 1.6381999999999992 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5443860196512244 TPSA: 76.54 AMES: 0.9735713005065918 BBB Martins: 0.8336396932601928 Bioavailability Ma: 0.9454473853111267 Carcinogens Lagunin: 0.7638241291046143 ClinTox: 0.5014275848865509 Top Similarities: []
6	C6H14N4O	-0.53	-4.57193	4.725891304370609	Moderate	0.14634146341463414	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCC1CC[C@H1]1C=O FDA Approved: False Molecular Formula: C6H14N4O Molecular Weight: 158.205 DiffDock Confidence: -0.53 GNINA Minimized Affinity: -4.57193 GNINA Scored Affinity: 0.66908 Adjusted Dock Score: 0.7949513636363637 Good Docking Quality: False Synthesis Accessibility Score: 4.725891304370609 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14634146341463414 Overall Score: 0.6558720213342625 Epoxide Ring Present: False PAINS: False logP: -1.2345000000000004 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2707543266008331 TPSA: 84.38 AMES: 0.9883587718009949 BBB Martins: 0.5043213769793511 Bioavailability Ma: 0.9567094206809997 Carcinogens Lagunin: 0.8931733012199402 ClinTox: 0.12377275163307785 Top Similarities: [ { "cid": 21298956, "canonical_smiles": "C(CCN=C(N)N)CNC=O", "iupac_name": "N-[4-(diaminomethylideneamino)butyl]formamide", "tanimoto_similarity": 0.14634146341463414 }, { "cid": 444288, "canonical_smiles": "C(CC(C=O)N)CN=C(N)N", "iupac_name": "2-[(4S)-4-amino-5-oxopentyl]guanidine", "tanimoto_similarity": 0.11627906976744186 }, { "cid": 54592167, "canonical_smiles": "CCCN=C(N)NC(=O)NC", "iupac_name": "1-methyl-3-(N'-propylcarbamimidoyl)urea", "tanimoto_similarity": 0.09090909090909091 } ]
7	C23H42N4O	-1.94	-5.79035	4.3303029358129645	Moderate	0.1511627906976744	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCCC1C[C@H1]=C1CCCCCCCCC(C)CCOCC=C2C=C2 FDA Approved: False Molecular Formula: C23H42N4O Molecular Weight: 390.6160000000001 DiffDock Confidence: -1.94 GNINA Minimized Affinity: -5.79035 GNINA Scored Affinity: 5.8812 Adjusted Dock Score: 0.779834090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.3303029358129645 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1511627906976744 Overall Score: 0.6555598457886055 Epoxide Ring Present: False PAINS: False logP: 4.536600000000003 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.13862747614541412 TPSA: 76.54 AMES: 0.8941071152687072 BBB Martins: 0.8459379315376282 Bioavailability Ma: 0.7500850319862366 Carcinogens Lagunin: 0.8249185442924499 ClinTox: 0.4424265742301941 Top Similarities: [ { "cid": 10293797, "canonical_smiles": "CCN(CC)CCCOC1=CC=C(C=C1)C(C)NCCCN2CCN(CC2)C", "iupac_name": "N-[1-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine", "tanimoto_similarity": 0.1511627906976744 }, { "cid": 11003668, "canonical_smiles": "CCCCCCCCCCCCOC1=C2CNCCNCCNCC(=N2)C=C1", "iupac_name": "12-dodecoxy-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene", "tanimoto_similarity": 0.13924050632911392 }, { "cid": 11223035, "canonical_smiles": "CCCCNC1CCCC(C1)CC2(C(=O)N(C(=N2)N)C)CCC3CCCCC3", "iupac_name": "(5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one", "tanimoto_similarity": 0.11827956989247312 } ]
8	C8H16N6O5	-0.98	-6.29543	6.094422667780817	Difficult	0.08064516129032258	False	False
AI Model: v2 @ 0.4 SMILES: C1NN2N(NCCC[NH1]2)[C@@H1][C@H1]OO[C@@H1]1OCON=O FDA Approved: False Molecular Formula: C8H16N6O5 Molecular Weight: 276.253 DiffDock Confidence: -0.98 GNINA Minimized Affinity: -6.29543 GNINA Scored Affinity: -1.90135 Adjusted Dock Score: 0.8507922727272726 Good Docking Quality: True Synthesis Accessibility Score: 6.094422667780817 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.08064516129032258 Overall Score: 0.6519023588489241 Epoxide Ring Present: False PAINS: False logP: -1.2935199999999984 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.18845381284792193 TPSA: 108.92000000000002 AMES: 0.9982293486595154 BBB Martins: 0.5278578922152519 Bioavailability Ma: 0.968904435634613 Carcinogens Lagunin: 0.6370198279619217 ClinTox: 0.161017936328426 Top Similarities: [ { "cid": 22250796, "canonical_smiles": "C(COCCOCCOCC(N=[N+]=[N-])(N=[N+]=[N-])O)O", "iupac_name": "1,1-diazido-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol", "tanimoto_similarity": 0.08064516129032258 }, { "cid": 19805211, "canonical_smiles": "CONC1=NC(=NC(=N1)N(OC)OC)N(CO)OC", "iupac_name": "[[4-(dimethoxyamino)-6-(methoxyamino)-1,3,5-triazin-2-yl]-methoxyamino]methanol", "tanimoto_similarity": 0.05714285714285714 }, { "cid": 59678, "canonical_smiles": "CNN(CCCCC(C(=O)O)N(C(=O)N)N=O)N=O", "iupac_name": "2-[carbamoyl(nitroso)amino]-6-[methylamino(nitroso)amino]hexanoic acid", "tanimoto_similarity": 0.05405405405405406 } ]
9	C17H32N6O5	-1.12	-7.06427	7.169019759296912	Difficult	0.10679611650485436	True	False
AI Model: v1 @ 0.7 SMILES: N1N(N)COCCC(OCOOC)CCCC2NC3NCN(C=CC4OC42)C13 FDA Approved: False Molecular Formula: C17H32N6O5 Molecular Weight: 400.48 DiffDock Confidence: -1.12 GNINA Minimized Affinity: -7.06427 GNINA Scored Affinity: 3.27834 Adjusted Dock Score: 0.8787395454545455 Good Docking Quality: True Synthesis Accessibility Score: 7.169019759296912 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.10679611650485436 Overall Score: 0.6501107940368068 Epoxide Ring Present: True PAINS: False logP: -1.0966999999999947 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 4.0 Lipinski: 3.0 QED: 0.11503468722928763 TPSA: 118.04 AMES: 0.8936701416969299 BBB Martins: 0.31682033836841583 Bioavailability Ma: 0.809356963634491 Carcinogens Lagunin: 0.25663337782025336 ClinTox: 0.3890948394313455 Top Similarities: [ { "cid": 54378899, "canonical_smiles": "C1CCNC(C1)C(=O)N(CCC(O)O)CC(=O)NC(CCCN=C(N)N)C=O", "iupac_name": "N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-(3,3-dihydroxypropyl)piperidine-2-carboxamide", "tanimoto_similarity": 0.10679611650485436 }, { "cid": 59089818, "canonical_smiles": "CC(C)C(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCN=C(N)N)NC(=O)C", "iupac_name": "2-[[2-[[2-acetamido-4-(diaminomethylideneamino)butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid", "tanimoto_similarity": 0.053763440860215055 }, { "cid": 87131861, "canonical_smiles": "CC(C)CCNC(=O)C(CCCN=C(N)N[N+](=O)[O-])NC(=O)CCCC(=O)C", "iupac_name": "N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxohexanamide", "tanimoto_similarity": 0.04807692307692308 } ]
10	C2H4N2	1.05	-1.95383	3.4835692003141343	Easy	0.09090909090909091	False	False
AI Model: v4 @ 1.0 SMILES: C1CN=N1 FDA Approved: False Molecular Formula: C2H4N2 Molecular Weight: 56.06799999999999 DiffDock Confidence: 1.05 GNINA Minimized Affinity: -1.95383 GNINA Scored Affinity: -1.47117 Adjusted Dock Score: 0.7549468181818182 Good Docking Quality: False Synthesis Accessibility Score: 3.4835692003141343 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.09090909090909091 Overall Score: 0.6491613687808981 Epoxide Ring Present: False PAINS: False logP: 0.45220000000000005 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.3847391252864859 TPSA: 24.72 AMES: 0.9753284573554992 BBB Martins: 0.7905382752418518 Bioavailability Ma: 0.9653922200202942 Carcinogens Lagunin: 0.5539484977722168 ClinTox: 0.006774264433988719 Top Similarities: [ { "cid": 6420208, "canonical_smiles": "CC1N=N1", "iupac_name": "3-methyl-3H-diazirine", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 10901, "canonical_smiles": "C(C#N)N", "iupac_name": "2-aminoacetonitrile", "tanimoto_similarity": 0.0 }, { "cid": 136329, "canonical_smiles": "C=NN=C", "iupac_name": "N-(methylideneamino)methanimine", "tanimoto_similarity": 0.0 } ]
11	C2H8N3O-	-0.16	-3.736	4.471909009824622	Moderate	0.12	False	False
AI Model: v1 @ 1.0 SMILES: NC(N)NC[O-1] FDA Approved: False Molecular Formula: C2H8N3O- Molecular Weight: 90.106 DiffDock Confidence: -0.16 GNINA Minimized Affinity: -3.736 GNINA Scored Affinity: -1.71917 Adjusted Dock Score: 0.7754545454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.471909009824622 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12 Overall Score: 0.6448919209937963 Epoxide Ring Present: False PAINS: False logP: -2.9052 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.31721392303928436 TPSA: 87.13 AMES: 0.9347066402435302 BBB Martins: 0.2151558555662632 Bioavailability Ma: 0.8423786044120789 Carcinogens Lagunin: 0.8008006453514099 ClinTox: 0.03295978225334295 Top Similarities: [ { "cid": 46224545, "canonical_smiles": "C([NH3+])NC(=O)N", "iupac_name": "(carbamoylamino)methylazanium", "tanimoto_similarity": 0.12 }, { "cid": 51409883, "canonical_smiles": "C(C(=O)NN)[NH3+]", "iupac_name": "(2-hydrazinyl-2-oxoethyl)azanium", "tanimoto_similarity": 0.12 }, { "cid": 59923020, "canonical_smiles": "CO[NH+]=C(N)N", "iupac_name": "diaminomethylidene(methoxy)azanium", "tanimoto_similarity": 0.08695652173913043 } ]
12	C6H9N5OS	-0.2	-4.25324	5.273007685793049	Moderate	0.13725490196078433	False	False
AI Model: v1 @ 1.0 SMILES: N12N(N)NSNCCC1=C3C(=O)C32 FDA Approved: False Molecular Formula: C6H9N5OS Molecular Weight: 199.23899999999998 DiffDock Confidence: -0.2 GNINA Minimized Affinity: -4.25324 GNINA Scored Affinity: 9.87768 Adjusted Dock Score: 0.7969654545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.273007685793049 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13725490196078433 Overall Score: 0.6436600543977065 Epoxide Ring Present: False PAINS: False logP: -1.3407999999999995 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.32916682173559353 TPSA: 73.63 AMES: 0.853972589969635 BBB Martins: 0.5571698069572448 Bioavailability Ma: 0.9571352005004883 Carcinogens Lagunin: 0.484133081138134 ClinTox: 0.061234807735309 Top Similarities: [ { "cid": 129745200, "canonical_smiles": "C1CSCCN1C2=NNC(=O)N=N2", "iupac_name": "3-thiomorpholin-4-yl-1H-1,2,4,5-tetrazin-6-one", "tanimoto_similarity": 0.13725490196078433 }, { "cid": 129819690, "canonical_smiles": "CNC(=S)NN1C(=CC=NC1=O)N", "iupac_name": "1-(6-amino-2-oxopyrimidin-1-yl)-3-methylthiourea", "tanimoto_similarity": 0.12280701754385964 }, { "cid": 459830, "canonical_smiles": "C1=C(N=C(N=C1N)SCC(=O)N)N", "iupac_name": "2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide", "tanimoto_similarity": 0.07692307692307693 } ]
13	C12H23N9O3	-1.48	-5.65524	4.8101993483054954	Moderate	0.061855670103092786	False	False
AI Model: v2 @ 1.0 SMILES: N1NC2[C@H1]3N[C@@H1]N(C[NH1]3)CO[C@@H1]O2.[NH1][C@@H1]1C=CCON[C@@H1](N[C@@H1])[NH1] FDA Approved: False Molecular Formula: C12H23N9O3 Molecular Weight: 341.376 DiffDock Confidence: -1.48 GNINA Minimized Affinity: -5.65524 GNINA Scored Affinity: 3.5686 Adjusted Dock Score: 0.7966927272727273 Good Docking Quality: True Synthesis Accessibility Score: 4.8101993483054954 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.061855670103092786 Overall Score: 0.6424575266137257 Epoxide Ring Present: False PAINS: False logP: -3.0609299999999964 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.08381924234705689 TPSA: 150.71 AMES: 0.9967921376228333 BBB Martins: 0.19948676899075507 Bioavailability Ma: 0.9558153033256531 Carcinogens Lagunin: 0.6473080903291702 ClinTox: 0.4087181819602847 Top Similarities: [ { "cid": 9945935, "canonical_smiles": "CC1(CN=C(NC1=O)NC(=O)N)NC(=O)C(CCCN=C(N)N)N", "iupac_name": "(2S)-2-amino-N-[(5S)-2-(carbamoylamino)-5-methyl-6-oxo-1,4-dihydropyrimidin-5-yl]-5-(diaminomethylideneamino)pentanamide", "tanimoto_similarity": 0.061855670103092786 }, { "cid": 9967821, "canonical_smiles": "CC1(CN=C(NC1=O)NC(=O)N)NC(=O)C(CCCN=C(N)N)N", "iupac_name": "(2R)-2-amino-N-[(5R)-2-(carbamoylamino)-5-methyl-6-oxo-1,4-dihydropyrimidin-5-yl]-5-(diaminomethylideneamino)pentanamide", "tanimoto_similarity": 0.061855670103092786 }, { "cid": 10154382, "canonical_smiles": "CC1(CN=C(NC1=O)NC(=O)N)NC(=O)C(CCCN=C(N)N)N", "iupac_name": "(2S)-2-amino-N-[(5R)-2-(carbamoylamino)-5-methyl-6-oxo-1,4-dihydropyrimidin-5-yl]-5-(diaminomethylideneamino)pentanamide", "tanimoto_similarity": 0.061855670103092786 } ]
14	C2H4N2	1.01	-2.05412	3.8102307387756724	Easy	0.07142857142857142	False	False
AI Model: v2 @ 1.0 SMILES: C1NC=N1 FDA Approved: False Molecular Formula: C2H4N2 Molecular Weight: 56.068 DiffDock Confidence: 1.01 GNINA Minimized Affinity: -2.05412 GNINA Scored Affinity: -1.63229 Adjusted Dock Score: 0.7575054545454546 Good Docking Quality: False Synthesis Accessibility Score: 3.8102307387756724 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.07142857142857142 Overall Score: 0.6406432591960385 Epoxide Ring Present: False PAINS: False logP: -0.4246000000000001 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.40005599867637676 TPSA: 24.39 AMES: 0.7419860124588012 BBB Martins: 0.696086847782135 Bioavailability Ma: 0.9087549209594726 Carcinogens Lagunin: 0.21368701830506326 ClinTox: 0.030353650284814647 Top Similarities: [ { "cid": 6420208, "canonical_smiles": "CC1N=N1", "iupac_name": "3-methyl-3H-diazirine", "tanimoto_similarity": 0.07142857142857142 }, { "cid": 119415, "canonical_smiles": "CNC#N", "iupac_name": "methylcyanamide", "tanimoto_similarity": 0.0625 }, { "cid": 10901, "canonical_smiles": "C(C#N)N", "iupac_name": "2-aminoacetonitrile", "tanimoto_similarity": 0.0 } ]
15	C9H20N4O	-1.01	-3.97891	4.113899364416404	Moderate	0.16666666666666666	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NC1CCC[C@H1]1CCCC=O FDA Approved: False Molecular Formula: C9H20N4O Molecular Weight: 200.28599999999997 DiffDock Confidence: -1.01 GNINA Minimized Affinity: -3.97891 GNINA Scored Affinity: -1.88314 Adjusted Dock Score: 0.7439959090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.113899364416404 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16666666666666666 Overall Score: 0.6393995772553931 Epoxide Ring Present: False PAINS: False logP: 0.07829999999999937 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2445895592779861 TPSA: 84.38 AMES: 0.9720340251922608 BBB Martins: 0.5638914555311203 Bioavailability Ma: 0.9528502225875854 Carcinogens Lagunin: 0.873412573337555 ClinTox: 0.290419752150774 Top Similarities: [ { "cid": 101480125, "canonical_smiles": "C1CC(NC1)COCCCN=C(N)N", "iupac_name": "2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propyl]guanidine", "tanimoto_similarity": 0.16666666666666666 }, { "cid": 19774499, "canonical_smiles": "C1CN(C(=O)N1CCCN)CCCN", "iupac_name": "1,3-bis(3-aminopropyl)imidazolidin-2-one", "tanimoto_similarity": 0.10869565217391304 }, { "cid": 21915993, "canonical_smiles": "C1CNCCN(CCNCCN1)C=O", "iupac_name": "1,4,7,10-tetrazacyclododecane-1-carbaldehyde", "tanimoto_similarity": 0.09090909090909091 } ]
16	C3H14N10O	-1.03	-5.65866	5.263684816461369	Moderate	0.0	False	True
AI Model: v4 @ 1.0 SMILES: CNN=NNNNNCNNNC=O FDA Approved: False Molecular Formula: C3H14N10O Molecular Weight: 206.21400000000003 DiffDock Confidence: -1.03 GNINA Minimized Affinity: -5.65866 GNINA Scored Affinity: 22.9091 Adjusted Dock Score: 0.8193481818181819 Good Docking Quality: True Synthesis Accessibility Score: 5.263684816461369 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6378277667048989 Epoxide Ring Present: False PAINS: True logP: -3.695899999999998 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.060071180051274785 TPSA: 138.03 AMES: 0.9996568441390992 BBB Martins: 0.3889221280813217 Bioavailability Ma: 0.9845522999763489 Carcinogens Lagunin: 0.9911239624023438 ClinTox: 0.041598710409016346 Top Similarities: []
17	C3H9N5O	-0.05	-3.49409	4.967308622610172	Moderate	0.16216216216216217	False	True
AI Model: v2 @ 0.7 SMILES: C1NNN1N=NCCO FDA Approved: False Molecular Formula: C3H9N5O Molecular Weight: 131.139 DiffDock Confidence: -0.05 GNINA Minimized Affinity: -3.49409 GNINA Scored Affinity: -2.8422 Adjusted Dock Score: 0.7699586363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.967308622610172 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16216216216216217 Overall Score: 0.6366350241249064 Epoxide Ring Present: False PAINS: True logP: -1.3718 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.41302956298610394 TPSA: 72.25 AMES: 0.9984847664833069 BBB Martins: 0.2843714848160744 Bioavailability Ma: 0.9667650699615479 Carcinogens Lagunin: 0.8766975641250611 ClinTox: 0.03294073971919716 Top Similarities: [ { "cid": 129829864, "canonical_smiles": "C(CN=NC(=O)NN)N", "iupac_name": "1-amino-3-(2-aminoethylimino)urea", "tanimoto_similarity": 0.16216216216216217 }, { "cid": 76223724, "canonical_smiles": "C(N=C(N)N=C(N)N)O", "iupac_name": "1-(diaminomethylidene)-2-(hydroxymethyl)guanidine", "tanimoto_similarity": 0.12121212121212122 }, { "cid": 91046633, "canonical_smiles": "C(C=NNC(=O)NN)N", "iupac_name": "1-amino-3-(2-aminoethylideneamino)urea", "tanimoto_similarity": 0.07317073170731707 } ]
18	C18H34N3O3P	-2.09	-5.87225	5.357967051984115	Moderate	0.18292682926829268	False	False
AI Model: v1 @ 0.7 SMILES: N=1N(N)CCC[C@H1][C@H1]C(CC)CCCOC(C(=O)CCOCCC)P=1 FDA Approved: False Molecular Formula: C18H34N3O3P Molecular Weight: 371.4620000000001 DiffDock Confidence: -2.09 GNINA Minimized Affinity: -5.87225 GNINA Scored Affinity: 5.09571 Adjusted Dock Score: 0.7760568181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.357967051984115 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18292682926829268 Overall Score: 0.6350322439421121 Epoxide Ring Present: False PAINS: False logP: 3.944180000000003 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.41655748979153173 TPSA: 77.14999999999999 AMES: 0.6286687672138214 BBB Martins: 0.7407423496246338 Bioavailability Ma: 0.9402099251747131 Carcinogens Lagunin: 0.44321985840797423 ClinTox: 0.32392949759960177 Top Similarities: [ { "cid": 135034384, "canonical_smiles": "CCOC(=O)C=C(C)NP1(=O)N(C2CCCCC2N1C(C)C)C(C)C", "iupac_name": "ethyl (Z)-3-[[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]amino]but-2-enoate", "tanimoto_similarity": 0.18292682926829268 }, { "cid": 57834632, "canonical_smiles": "CCC1C(CCN1C(=O)CC)OP(N(C(C)C)C(C)C)OCCC#N", "iupac_name": "3-[[di(propan-2-yl)amino]-[(2S,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile", "tanimoto_similarity": 0.16853932584269662 }, { "cid": 57834748, "canonical_smiles": "CCC1C(CCN1C(=O)CC)OP(N(C(C)C)C(C)C)OCCC#N", "iupac_name": "3-[[di(propan-2-yl)amino]-[(2S,3S)-2-ethyl-1-propanoylpyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile", "tanimoto_similarity": 0.16853932584269662 } ]
19	C5H14N6	-0.96	-3.64098	5.040406291632218	Moderate	0.3225806451612903	False	True
AI Model: v2 @ 0.1 SMILES: CNN[C@H1]N=NNCCC[NH1] FDA Approved: False Molecular Formula: C5H14N6 Molecular Weight: 158.209 DiffDock Confidence: -0.96 GNINA Minimized Affinity: -3.64098 GNINA Scored Affinity: 0.25309 Adjusted Dock Score: 0.7311354545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.040406291632218 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.3225806451612903 Overall Score: 0.633838335748023 Epoxide Ring Present: False PAINS: True logP: -0.54051 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.26410330830825873 TPSA: 84.61 AMES: 0.9980231642723083 BBB Martins: 0.34582787901163103 Bioavailability Ma: 0.9684715151786805 Carcinogens Lagunin: 0.9821376204490662 ClinTox: 0.10651534041389824 Top Similarities: [ { "cid": 359664, "canonical_smiles": "CN=NNCCCNN=NC", "iupac_name": "N,N'-bis(methyldiazenyl)propane-1,3-diamine", "tanimoto_similarity": 0.3225806451612903 }, { "cid": 11298116, "canonical_smiles": "CN(C)C(=N)N(C)C.N=[N+]=[N-]", "iupac_name": null, "tanimoto_similarity": 0.10810810810810811 }, { "cid": 6453661, "canonical_smiles": "C(CN=C(N)N)CN=C(N)N", "iupac_name": "2-[3-(diaminomethylideneamino)propyl]guanidine", "tanimoto_similarity": 0.08333333333333333 } ]
20	C3H9N3O2	-0.55	-3.71627	4.160881407237996	Moderate	0.07407407407407407	False	False
AI Model: v1 @ 1.0 SMILES: NC(N)(O)N1CCO1 FDA Approved: False Molecular Formula: C3H9N3O2 Molecular Weight: 119.124 DiffDock Confidence: -0.55 GNINA Minimized Affinity: -3.71627 GNINA Scored Affinity: -0.70063 Adjusted Dock Score: 0.7550577272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.160881407237996 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07407407407407407 Overall Score: 0.6316568247886505 Epoxide Ring Present: False PAINS: False logP: -2.245399999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.33958842806972017 TPSA: 84.74 AMES: 0.6823839694261551 BBB Martins: 0.7387117326259613 Bioavailability Ma: 0.9254426002502442 Carcinogens Lagunin: 0.36394755318760874 ClinTox: 0.048556863711201007 Top Similarities: [ { "cid": 2724684, "canonical_smiles": "CC(=O)O.C(=N)(N)N", "iupac_name": "acetic acid;guanidine", "tanimoto_similarity": 0.07407407407407407 }, { "cid": 11159318, "canonical_smiles": "CC(=O)[O-].C(=[NH2+])(N)N", "iupac_name": "diaminomethylideneazanium;acetate", "tanimoto_similarity": 0.07142857142857142 }, { "cid": 54061178, "canonical_smiles": "CC(C(=O)O)N(N)N", "iupac_name": "(2S)-2-(diaminoamino)propanoic acid", "tanimoto_similarity": 0.06451612903225806 } ]
21	C5H11N2O	-0.73	-3.88521	4.065479758886348	Moderate	0.058823529411764705	False	False
AI Model: v2 @ 0.4 SMILES: CNC[C@H1]N(C)C=O FDA Approved: False Molecular Formula: C5H11N2O Molecular Weight: 115.15599999999998 DiffDock Confidence: -0.73 GNINA Minimized Affinity: -3.88521 GNINA Scored Affinity: 11.82203 Adjusted Dock Score: 0.7537368181818183 Good Docking Quality: False Synthesis Accessibility Score: 4.065479758886348 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.058823529411764705 Overall Score: 0.63063068881025 Epoxide Ring Present: False PAINS: False logP: -0.5442100000000001 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.4987669342479142 TPSA: 32.34 AMES: 0.0998812772333622 BBB Martins: 0.7923518538475036 Bioavailability Ma: 0.8787968277931213 Carcinogens Lagunin: 0.25656901597976683 ClinTox: 0.022449418529868127 Top Similarities: [ { "cid": 21585091, "canonical_smiles": "C[N+]1(CCNC1=O)C", "iupac_name": "1,1-dimethylimidazolidin-1-ium-2-one", "tanimoto_similarity": 0.058823529411764705 }, { "cid": 134852363, "canonical_smiles": "CC(C(C)(C)[NH+]=[N-])[O-]", "iupac_name": "3-azanidylideneazaniumyl-3-methylbutan-2-olate", "tanimoto_similarity": 0.030303030303030304 }, { "cid": 6950540, "canonical_smiles": "C1CC([NH2+]C1)C(=O)N", "iupac_name": "(2S)-pyrrolidin-1-ium-2-carboxamide", "tanimoto_similarity": 0.027777777777777776 } ]
22	C6H16N4O	-1.07	-3.97368	4.296775919755223	Moderate	0.14285714285714285	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)NCC1CC[C@H1]1CO FDA Approved: False Molecular Formula: C6H16N4O Molecular Weight: 160.221 DiffDock Confidence: -1.07 GNINA Minimized Affinity: -3.97368 GNINA Scored Affinity: 0.88936 Adjusted Dock Score: 0.7407581818181819 Good Docking Quality: False Synthesis Accessibility Score: 4.296775919755223 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14285714285714285 Overall Score: 0.629659702504718 Epoxide Ring Present: False PAINS: False logP: -1.4410999999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.29868253033703757 TPSA: 87.54 AMES: 0.9110387086868286 BBB Martins: 0.3933214992284775 Bioavailability Ma: 0.947287118434906 Carcinogens Lagunin: 0.8142816245555877 ClinTox: 0.09862168157706037 Top Similarities: [ { "cid": 91198670, "canonical_smiles": "C(CN(CCN)CC(=O)N)N", "iupac_name": "2-[bis(2-aminoethyl)amino]acetamide", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 5289061, "canonical_smiles": "C(CC(CO)N)CN=C(N)N", "iupac_name": "2-[(4S)-4-amino-5-hydroxypentyl]guanidine", "tanimoto_similarity": 0.1 }, { "cid": 3266380, "canonical_smiles": "C(CC(CO)N)CN=C(N)N", "iupac_name": "2-(4-amino-5-hydroxypentyl)guanidine", "tanimoto_similarity": 0.1 } ]
23	C8H17N3O	-0.64	-3.61093	3.675783519449796	Easy	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CCCC(CCNNCN=C)=O FDA Approved: False Molecular Formula: C8H17N3O Molecular Weight: 171.24399999999997 DiffDock Confidence: -0.64 GNINA Minimized Affinity: -3.61093 GNINA Scored Affinity: -2.39142 Adjusted Dock Score: 0.7457695454545454 Good Docking Quality: False Synthesis Accessibility Score: 3.675783519449796 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.6252883485576812 Epoxide Ring Present: False PAINS: False logP: 0.4979999999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3174642015935384 TPSA: 53.49 AMES: 0.8591150522232056 BBB Martins: 0.6822535932064057 Bioavailability Ma: 0.9641662001609802 Carcinogens Lagunin: 0.9403233766555786 ClinTox: 0.15813580006361008 Top Similarities: []
24	C2H5N3O	-0.71	-3.11626	4.884076702132315	Moderate	0.2857142857142857	False	True
AI Model: v3 @ 0.4 SMILES: NCN=NC=O FDA Approved: False Molecular Formula: C2H5N3O Molecular Weight: 87.08199999999998 DiffDock Confidence: -0.71 GNINA Minimized Affinity: -3.11626 GNINA Scored Affinity: -0.98363 Adjusted Dock Score: 0.7197845454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.884076702132315 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.2857142857142857 Overall Score: 0.6244042817996571 Epoxide Ring Present: False PAINS: True logP: -0.4888000000000001 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.36448679639828996 TPSA: 67.81 AMES: 0.9935453057289123 BBB Martins: 0.9422684788703919 Bioavailability Ma: 0.9763943076133728 Carcinogens Lagunin: 0.8801345944404602 ClinTox: 0.015465156419668346 Top Similarities: [ { "cid": 78224, "canonical_smiles": "C(=O)N=C(N)N", "iupac_name": "N-(diaminomethylidene)formamide", "tanimoto_similarity": 0.2857142857142857 }, { "cid": 12727675, "canonical_smiles": "C=NNC(=O)N", "iupac_name": "(methylideneamino)urea", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 123118, "canonical_smiles": "C(CO)N=[N+]=[N-]", "iupac_name": "2-azidoethanol", "tanimoto_similarity": 0.07407407407407407 } ]
25	C10H19N4O4	-1.4	-5.27831	5.517333122459253	Moderate	0.10294117647058823	False	False
AI Model: v2 @ 0.1 SMILES: C1NC[C@H1]2N(CCC[NH1]2)[C@H1]CO[C@@H1]1OCON=O FDA Approved: False Molecular Formula: C10H19N4O4 Molecular Weight: 259.286 DiffDock Confidence: -1.4 GNINA Minimized Affinity: -5.27831 GNINA Scored Affinity: -1.17072 Adjusted Dock Score: 0.7835595454545454 Good Docking Quality: True Synthesis Accessibility Score: 5.517333122459253 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10294117647058823 Overall Score: 0.6243697005169482 Epoxide Ring Present: False PAINS: False logP: -0.6124099999999983 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3013120864897187 TPSA: 84.42000000000002 AMES: 0.9695035815238953 BBB Martins: 0.6243224263191223 Bioavailability Ma: 0.9578002691268921 Carcinogens Lagunin: 0.15579321831464768 ClinTox: 0.11401534043252468 Top Similarities: [ { "cid": 154338286, "canonical_smiles": "C1CN(CCN1C(=O)NCCOCCN)C(=O)[O-]", "iupac_name": "4-[2-(2-aminoethoxy)ethylcarbamoyl]piperazine-1-carboxylate", "tanimoto_similarity": 0.10294117647058823 }, { "cid": 145168827, "canonical_smiles": "CC1(OCCO1)C.CN1C=C(C(=N1)[N+](=O)OC)N", "iupac_name": "(4-amino-1-methylpyrazol-3-yl)-methoxy-oxoazanium;2,2-dimethyl-1,3-dioxolane", "tanimoto_similarity": 0.09722222222222222 }, { "cid": 12079781, "canonical_smiles": "CN1C=NC(=C1C[N+](C)(CCO)CCO)[N+](=O)[O-]", "iupac_name": "bis(2-hydroxyethyl)-methyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium", "tanimoto_similarity": 0.0821917808219178 } ]
26	C5H14N6	0.29	-2.90269	4.495189278604923	Moderate	0.05263157894736842	False	False
AI Model: v2 @ 0.4 SMILES: NNN=CN1CNCCC[NH1]1 FDA Approved: False Molecular Formula: C5H14N6 Molecular Weight: 158.209 DiffDock Confidence: 0.29 GNINA Minimized Affinity: -2.90269 GNINA Scored Affinity: -1.58042 Adjusted Dock Score: 0.7600768181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.495189278604923 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.05263157894736842 Overall Score: 0.6242737958024 Epoxide Ring Present: False PAINS: False logP: -1.849599999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.16418412867030355 TPSA: 77.71 AMES: 0.9880573868751525 BBB Martins: 0.4125199168920517 Bioavailability Ma: 0.9769709944725037 Carcinogens Lagunin: 0.8399106860160828 ClinTox: 0.09504362577572464 Top Similarities: [ { "cid": 6453661, "canonical_smiles": "C(CN=C(N)N)CN=C(N)N", "iupac_name": "2-[3-(diaminomethylideneamino)propyl]guanidine", "tanimoto_similarity": 0.05263157894736842 }, { "cid": 359664, "canonical_smiles": "CN=NNCCCNN=NC", "iupac_name": "N,N'-bis(methyldiazenyl)propane-1,3-diamine", "tanimoto_similarity": 0.05 }, { "cid": 21807505, "canonical_smiles": "C(CN)CN=C(N)N=C(N)N", "iupac_name": "2-(3-aminopropyl)-1-(diaminomethylidene)guanidine", "tanimoto_similarity": 0.044444444444444446 } ]
27	C7H15N5O2	-1.24	-5.64541	6.172703855454106	Difficult	0.08196721311475409	False	False
AI Model: v2 @ 0.7 SMILES: CNN[C@H1]1N[C@@H1]N=NOCCC(O)[C@@H1]1 FDA Approved: False Molecular Formula: C7H15N5O2 Molecular Weight: 201.23 DiffDock Confidence: -1.24 GNINA Minimized Affinity: -5.64541 GNINA Scored Affinity: 4.06809 Adjusted Dock Score: 0.8082459090909091 Good Docking Quality: True Synthesis Accessibility Score: 6.172703855454106 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.08196721311475409 Overall Score: 0.6227059483106572 Epoxide Ring Present: False PAINS: False logP: -0.9019199999999992 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.4345656086389424 TPSA: 90.27 AMES: 0.9822695255279541 BBB Martins: 0.19615025566890837 Bioavailability Ma: 0.9613609671592712 Carcinogens Lagunin: 0.776831579208374 ClinTox: 0.11234008371829987 Top Similarities: [ { "cid": 11310180, "canonical_smiles": "CCCN1CN=C(N(C1)C)N[N+](=O)[O-]", "iupac_name": "N-(1-methyl-3-propyl-2,4-dihydro-1,3,5-triazin-6-yl)nitramide", "tanimoto_similarity": 0.08196721311475409 }, { "cid": 10778684, "canonical_smiles": "CCOC(=O)CCN=C(N)N=C(N)N", "iupac_name": "ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate", "tanimoto_similarity": 0.05263157894736842 }, { "cid": 57415329, "canonical_smiles": "CCCN(C(=N[N+](=O)[O-])N)N=CCC", "iupac_name": "2-nitro-1-propyl-1-[(E)-propylideneamino]guanidine", "tanimoto_similarity": 0.04838709677419355 } ]
28	C7H17N5O2	-1.54	-4.55099	4.689656169150132	Moderate	0.13725490196078433	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)NCC1CC[C@H1]1CN(O)C=O FDA Approved: False Molecular Formula: C7H17N5O2 Molecular Weight: 203.246 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -4.55099 GNINA Scored Affinity: -2.80859 Adjusted Dock Score: 0.7434995454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.689656169150132 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13725490196078433 Overall Score: 0.6218705805251249 Epoxide Ring Present: False PAINS: False logP: -1.5857999999999977 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1793976629081626 TPSA: 107.85 AMES: 0.9884310245513916 BBB Martins: 0.6778997540473938 Bioavailability Ma: 0.9828471183776856 Carcinogens Lagunin: 0.9221800088882446 ClinTox: 0.2910276189446449 Top Similarities: [ { "cid": 24801723, "canonical_smiles": "CN(C(=NCCCC(C(=O)O)N)N)N", "iupac_name": "(2S)-2-amino-5-[[amino-[amino(methyl)amino]methylidene]amino]pentanoic acid", "tanimoto_similarity": 0.13725490196078433 }, { "cid": 10852627, "canonical_smiles": "C(CNC(=NCC(=O)O)NCCN)N", "iupac_name": "2-[bis(2-aminoethylamino)methylideneamino]acetic acid", "tanimoto_similarity": 0.11363636363636363 }, { "cid": 126485, "canonical_smiles": "C(CCN=C(N)NN)CC(C(=O)O)N", "iupac_name": "(2R)-2-amino-6-[[amino(hydrazinyl)methylidene]amino]hexanoic acid", "tanimoto_similarity": 0.09615384615384616 } ]
29	C14H35N7O	-2.04	-4.31085	4.009015439095126	Moderate	0.19148936170212766	False	False
AI Model: v4 @ 0.7 SMILES: CNNC(NCCCCNCCCCC)CNNNCC=O FDA Approved: False Molecular Formula: C14H35N7O Molecular Weight: 317.48199999999997 DiffDock Confidence: -2.04 GNINA Minimized Affinity: -4.31085 GNINA Scored Affinity: 2.23318 Adjusted Dock Score: 0.7075840909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.009015439095126 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.19148936170212766 Overall Score: 0.6217860535885588 Epoxide Ring Present: False PAINS: False logP: -1.0161999999999949 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.07467266801398324 TPSA: 101.28 AMES: 0.9326756715774536 BBB Martins: 0.25186275839805605 Bioavailability Ma: 0.8368218183517456 Carcinogens Lagunin: 0.9706545948982239 ClinTox: 0.18206967487931253 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": 0.19148936170212766 }, { "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": 0.16981132075471697 }, { "cid": 162071573, "canonical_smiles": "CN1CCNCC1.C1CCNC1.C1COCCN1.C(=N)(N)N", "iupac_name": "guanidine;1-methylpiperazine;morpholine;pyrrolidine", "tanimoto_similarity": 0.03278688524590164 } ]
30	C8H13N3O2P	-0.76	-4.46381	5.691736050806937	Moderate	0.12698412698412698	False	False
AI Model: v1 @ 0.1 SMILES: N=1N(N)COCC2[C@H1]C2(C(=O)CC)P=1 FDA Approved: False Molecular Formula: C8H13N3O2P Molecular Weight: 214.18499999999995 DiffDock Confidence: -0.76 GNINA Minimized Affinity: -4.46381 GNINA Scored Affinity: -1.18809 Adjusted Dock Score: 0.7785368181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.691736050806937 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12698412698412698 Overall Score: 0.6208357497367579 Epoxide Ring Present: False PAINS: False logP: 0.7465899999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5435922234089727 TPSA: 67.91999999999999 AMES: 0.9151144742965698 BBB Martins: 0.8793166875839233 Bioavailability Ma: 0.9823477268218994 Carcinogens Lagunin: 0.3713643252849579 ClinTox: 0.08974169939756393 Top Similarities: [ { "cid": 67303855, "canonical_smiles": "CC(C)(C)OC(=O)C1=C[N+](=N)CN=P1", "iupac_name": "tert-butyl 5-imino-6H-1,5,2-diazaphosphinin-5-ium-3-carboxylate", "tanimoto_similarity": 0.12698412698412698 } ]
31	C11H20N4O4	-0.85	-5.00537	5.895499914524351	Moderate	0.06756756756756757	False	False
AI Model: v2 @ 0.1 SMILES: C1NC2[C@H1](NCCC[NH1]2)[C@@H1][C@H1]CO[C@@H1]1OCON=O FDA Approved: False Molecular Formula: C11H20N4O4 Molecular Weight: 272.305 DiffDock Confidence: -0.85 GNINA Minimized Affinity: -5.00537 GNINA Scored Affinity: -3.30636 Adjusted Dock Score: 0.7986531818181818 Good Docking Quality: True Synthesis Accessibility Score: 5.895499914524351 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06756756756756757 Overall Score: 0.6204708163275232 Epoxide Ring Present: False PAINS: False logP: -0.7094199999999982 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2693046250578397 TPSA: 93.21000000000001 AMES: 0.9673841953277588 BBB Martins: 0.5493414461612701 Bioavailability Ma: 0.9456124544143677 Carcinogens Lagunin: 0.18213149681687354 ClinTox: 0.13455471005290748 Top Similarities: [ { "cid": 71310772, "canonical_smiles": "CC(C)(C)OC(=O)NCCCCC(C(=O)O)N=[N+]=[N-]", "iupac_name": "(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid", "tanimoto_similarity": 0.06756756756756757 }, { "cid": 88043777, "canonical_smiles": "CC(C)C(=O)C(=O)OC(=O)C(CCCN=C(N)N)N", "iupac_name": "(3-methyl-2-oxobutanoyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate", "tanimoto_similarity": 0.05714285714285714 }, { "cid": 10778574, "canonical_smiles": "CC(C)(C)OC(=O)NC(CCC(=O)OC)CN=[N+]=[N-]", "iupac_name": "methyl (4S)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate", "tanimoto_similarity": 0.05263157894736842 } ]
32	C5H13N3O	-0.78	-3.25019	4.322554155067992	Moderate	0.16129032258064516	False	False
AI Model: v4 @ 1.0 SMILES: CNCNC(C)CN=O FDA Approved: False Molecular Formula: C5H13N3O Molecular Weight: 131.179 DiffDock Confidence: -0.78 GNINA Minimized Affinity: -3.25019 GNINA Scored Affinity: -1.07268 Adjusted Dock Score: 0.7223722727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.322554155067992 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16129032258064516 Overall Score: 0.6199009888805352 Epoxide Ring Present: False PAINS: False logP: -0.09220000000000006 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4046831791043524 TPSA: 53.49 AMES: 0.9690502882003784 BBB Martins: 0.5330626085400582 Bioavailability Ma: 0.9533713340759278 Carcinogens Lagunin: 0.9685012340545655 ClinTox: 0.09287534244358539 Top Similarities: [ { "cid": 146842, "canonical_smiles": "CN(C)CCN(C)N=O", "iupac_name": "N-[2-(dimethylamino)ethyl]-N-methylnitrous amide", "tanimoto_similarity": 0.16129032258064516 }, { "cid": 2440513, "canonical_smiles": "CN(C)CCC(=O)NN", "iupac_name": "3-(dimethylamino)propanehydrazide", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 447030, "canonical_smiles": "CCCCN=C(N)NO", "iupac_name": "2-butyl-1-hydroxyguanidine", "tanimoto_similarity": 0.10810810810810811 } ]
33	C4H8NO3-	-0.51	-2.04707	4.124131407237995	Moderate	0.3076923076923077	False	False
AI Model: v3 @ 1.0 SMILES: NCC(=O)C[O-1].C=O FDA Approved: False Molecular Formula: C4H8NO3- Molecular Weight: 118.112 DiffDock Confidence: -0.51 GNINA Minimized Affinity: -2.04707 GNINA Scored Affinity: 0.76695 Adjusted Dock Score: 0.681185 Good Docking Quality: False Synthesis Accessibility Score: 4.124131407237995 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.3076923076923077 Overall Score: 0.6194989537707796 Epoxide Ring Present: False PAINS: False logP: -2.3103999999999996 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.44124905141058574 TPSA: 83.22 AMES: 0.8567741751670838 BBB Martins: 0.6873544692993164 Bioavailability Ma: 0.9038827419281006 Carcinogens Lagunin: 0.6400966644287109 ClinTox: 0.06109136901795864 Top Similarities: [ { "cid": 5461129, "canonical_smiles": "C(C(CN)O)C(=O)[O-]", "iupac_name": "4-amino-3-hydroxybutanoate", "tanimoto_similarity": 0.3076923076923077 }, { "cid": 21999450, "canonical_smiles": "C(COCC(=O)[O-])N", "iupac_name": "2-(2-aminoethoxy)acetate", "tanimoto_similarity": 0.25 }, { "cid": 5460797, "canonical_smiles": "CC(C(C(=O)[O-])N)O", "iupac_name": "(2S,3R)-2-amino-3-hydroxybutanoate", "tanimoto_similarity": 0.17857142857142858 } ]
34	C6H14N4	-0.8	-4.03877	4.824339794228517	Moderate	0.08108108108108109	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)NCC1CC2[C@H1]1C2 FDA Approved: False Molecular Formula: C6H14N4 Molecular Weight: 142.20599999999996 DiffDock Confidence: -0.8 GNINA Minimized Affinity: -4.03877 GNINA Scored Affinity: -1.10803 Adjusted Dock Score: 0.7572168181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.824339794228517 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08108108108108109 Overall Score: 0.6193677652197103 Epoxide Ring Present: False PAINS: False logP: -0.8036000000000005 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.356191433159064 TPSA: 67.31 AMES: 0.9768760919570922 BBB Martins: 0.7195231258869171 Bioavailability Ma: 0.9641099095344543 Carcinogens Lagunin: 0.8129142045974731 ClinTox: 0.09448348379228264 Top Similarities: [ { "cid": 2760028, "canonical_smiles": "CN1CCN(CC1)C(=N)N", "iupac_name": "4-methylpiperazine-1-carboximidamide", "tanimoto_similarity": 0.08108108108108109 }, { "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": 0.06896551724137931 }, { "cid": 3725062, "canonical_smiles": "CN(C)C=NN=CN(C)C", "iupac_name": "N'-(dimethylaminomethylideneamino)-N,N-dimethylmethanimidamide", "tanimoto_similarity": 0.03125 } ]
35	C8H17N4O5-	-1.1	-4.56657	5.536036960452222	Moderate	0.14705882352941177	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)NCOOCC1=CC(O)COCC[O-1] FDA Approved: False Molecular Formula: C8H17N4O5- Molecular Weight: 249.24699999999996 DiffDock Confidence: -1.1 GNINA Minimized Affinity: -4.56657 GNINA Scored Affinity: -3.15313 Adjusted Dock Score: 0.7662077272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.536036960452222 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14705882352941177 Overall Score: 0.6192930249133018 Epoxide Ring Present: False PAINS: False logP: -3.2876999999999965 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2252579899509793 TPSA: 124.30000000000001 AMES: 0.980014955997467 BBB Martins: 0.17949154004454612 Bioavailability Ma: 0.9399093508720398 Carcinogens Lagunin: 0.8038426637649536 ClinTox: 0.09943933486938476 Top Similarities: [ { "cid": 162808416, "canonical_smiles": "C1[NH2+]C(NC(=O)N1C2C(C(C(O2)CO)O)O)N", "iupac_name": "4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazinan-5-ium-2-one", "tanimoto_similarity": 0.14705882352941177 }, { "cid": 162808417, "canonical_smiles": "C1[NH2+]C(NC(=O)N1C2C(C(C(O2)CO)O)O)N", "iupac_name": "4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazinan-5-ium-2-one", "tanimoto_similarity": 0.14705882352941177 }, { "cid": 144025667, "canonical_smiles": "C(CC(C(=O)O)N)C[NH+]=C(N)NOCC(=O)O", "iupac_name": "(4-amino-4-carboxybutyl)-[amino-(carboxymethoxyamino)methylidene]azanium", "tanimoto_similarity": 0.08695652173913043 } ]
36	C6H13N3O2	-1.37	-3.78845	4.46775602585602	Moderate	0.1951219512195122	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)COC1C[C@H1]1C(C)=O FDA Approved: False Molecular Formula: C6H13N3O2 Molecular Weight: 159.18899999999996 DiffDock Confidence: -1.37 GNINA Minimized Affinity: -3.78845 GNINA Scored Affinity: -1.63718 Adjusted Dock Score: 0.7173386363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.46775602585602 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1951219512195122 Overall Score: 0.6184771613002679 Epoxide Ring Present: False PAINS: False logP: -1.0126000000000006 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.31177460678655894 TPSA: 81.58000000000001 AMES: 0.7098884344100952 BBB Martins: 0.7824203372001648 Bioavailability Ma: 0.9702189326286316 Carcinogens Lagunin: 0.535280829668045 ClinTox: 0.12337878495454788 Top Similarities: [ { "cid": 10197817, "canonical_smiles": "CCOC(=O)CN(C)C(=N)N", "iupac_name": "ethyl 2-[carbamimidoyl(methyl)amino]acetate", "tanimoto_similarity": 0.1951219512195122 }, { "cid": 82746, "canonical_smiles": "CCCCCN(C(=O)N)N=O", "iupac_name": "1-nitroso-1-pentylurea", "tanimoto_similarity": 0.16279069767441862 }, { "cid": 39589, "canonical_smiles": "CCN(CC)C(=O)N(C)N=O", "iupac_name": "1,1-diethyl-3-methyl-3-nitrosourea", "tanimoto_similarity": 0.15 } ]
37	C3H6N3NaO2+	-0.06	-3.07347	4.980311923309473	Moderate	0.125	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NC=O.[Na+1]N=O FDA Approved: False Molecular Formula: C3H6N3NaO2+ Molecular Weight: 139.08999999999997 DiffDock Confidence: -0.06 GNINA Minimized Affinity: -3.07347 GNINA Scored Affinity: -1.64006 Adjusted Dock Score: 0.7503395454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.980311923309473 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.6180193284719108 Epoxide Ring Present: False PAINS: False logP: -3.6065999999999985 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.18543577894619506 TPSA: 84.88 AMES: 0.994455087184906 BBB Martins: 0.8749332427978516 Bioavailability Ma: 0.8967507362365723 Carcinogens Lagunin: 0.8997972130775451 ClinTox: 0.08918993414845318 Top Similarities: [ { "cid": 25153931, "canonical_smiles": "C(C(=O)[O-])N=C(N)N.[Na+]", "iupac_name": "sodium;2-(diaminomethylideneamino)acetate", "tanimoto_similarity": 0.125 }, { "cid": 16104723, "canonical_smiles": "C1CN(C1)N(N=O)[O-].[Na+]", "iupac_name": "sodium;N-(azetidin-1-yl)-N-oxidonitrous amide", "tanimoto_similarity": 0.08823529411764706 }, { "cid": 23676996, "canonical_smiles": "C1CN(C1)N(N=O)[O-].[Na+]", "iupac_name": "sodium;N-(azetidin-1-yl)-N-oxidonitrous amide", "tanimoto_similarity": 0.08823529411764706 } ]
38	C9H21N4O2+	-2.05	-5.00384	4.597633118803916	Moderate	0.11864406779661017	False	False
AI Model: v1 @ 1.0 SMILES: NC(N)NCOC[NH2+1]C=CCCCC=O FDA Approved: False Molecular Formula: C9H21N4O2+ Molecular Weight: 217.29299999999998 DiffDock Confidence: -2.05 GNINA Minimized Affinity: -5.00384 GNINA Scored Affinity: -1.75656 Adjusted Dock Score: 0.7385836363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.597633118803916 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11864406779661017 Overall Score: 0.6179285711657683 Epoxide Ring Present: False PAINS: False logP: -1.8450999999999973 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.19524289713524162 TPSA: 106.97999999999999 AMES: 0.9346000194549561 BBB Martins: 0.1544947288930416 Bioavailability Ma: 0.5923346102237701 Carcinogens Lagunin: 0.7438300848007202 ClinTox: 0.004116899994141931 Top Similarities: [ { "cid": 5287494, "canonical_smiles": "CCC[NH+]=C(N)NCCCC(C(=O)O)N", "iupac_name": "[amino-[[(4S)-4-amino-4-carboxybutyl]amino]methylidene]-propylazanium", "tanimoto_similarity": 0.11864406779661017 }, { "cid": 146818571, "canonical_smiles": "C(CN)CNNCCCNCCC(=O)[O-]", "iupac_name": "3-[3-[2-(3-aminopropyl)hydrazinyl]propylamino]propanoate", "tanimoto_similarity": 0.11320754716981132 }, { "cid": 91189382, "canonical_smiles": "C[N+](C)(C)C(CCCN=C(N)N)C(=O)O", "iupac_name": "[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-trimethylazanium", "tanimoto_similarity": 0.08928571428571429 } ]
39	C3H7N3O	-0.51	-3.04112	3.8863082019086947	Easy	0.06060606060606061	False	False
AI Model: v2 @ 1.0 SMILES: CNC1=NN(C)O1 FDA Approved: False Molecular Formula: C3H7N3O Molecular Weight: 101.109 DiffDock Confidence: -0.51 GNINA Minimized Affinity: -3.04112 GNINA Scored Affinity: -0.69275 Adjusted Dock Score: 0.726369090909091 Good Docking Quality: False Synthesis Accessibility Score: 3.8863082019086947 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.06060606060606061 Overall Score: 0.6170906359171805 Epoxide Ring Present: False PAINS: False logP: 0.05479999999999979 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5433534406882752 TPSA: 42.99 AMES: 0.584975415468216 BBB Martins: 0.977783739566803 Bioavailability Ma: 0.9763278841972352 Carcinogens Lagunin: 0.22770043835043907 ClinTox: 0.029853367526084185 Top Similarities: [ { "cid": 5365245, "canonical_smiles": "CC=NNC(=O)N", "iupac_name": "[(Z)-ethylideneamino]urea", "tanimoto_similarity": 0.06060606060606061 }, { "cid": 81542, "canonical_smiles": "C1NCNC(=O)N1", "iupac_name": "1,3,5-triazinan-2-one", "tanimoto_similarity": 0.034482758620689655 }, { "cid": 38263, "canonical_smiles": "CC(=O)N=C(N)N", "iupac_name": "N-(diaminomethylidene)acetamide", "tanimoto_similarity": 0.03333333333333333 } ]
40	C4H9N5	-0.03	-3.54779	5.390105437119274	Moderate	0.07692307692307693	False	False
AI Model: v2 @ 0.4 SMILES: C1NC2N1N=NCC[NH1]2 FDA Approved: False Molecular Formula: C4H9N5 Molecular Weight: 127.15100000000001 DiffDock Confidence: -0.03 GNINA Minimized Affinity: -3.54779 GNINA Scored Affinity: -2.02489 Adjusted Dock Score: 0.7733995454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.390105437119274 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07692307692307693 Overall Score: 0.6166902674812655 Epoxide Ring Present: False PAINS: False logP: -0.8969 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4432724501692234 TPSA: 52.019999999999996 AMES: 0.9985848069190979 BBB Martins: 0.7861220270395279 Bioavailability Ma: 0.9722310185432435 Carcinogens Lagunin: 0.48261885195970533 ClinTox: 0.015993813920067622 Top Similarities: [ { "cid": 223443, "canonical_smiles": "CC(C)N1C(=NN=N1)N", "iupac_name": "1-propan-2-yltetrazol-5-amine", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 307978, "canonical_smiles": "CN(C)C1=NNC(=N1)N", "iupac_name": "3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine", "tanimoto_similarity": 0.05 }, { "cid": 198348, "canonical_smiles": "C(CN)C1=NC(=NN1)N", "iupac_name": "5-(2-aminoethyl)-1H-1,2,4-triazol-3-amine", "tanimoto_similarity": 0.04878048780487805 } ]
41	C4H10N4O	-1.25	-4.00866	4.104521545687096	Moderate	0.05263157894736842	False	False
AI Model: v2 @ 0.4 SMILES: N1NN[C@H1]1NCCC=O FDA Approved: False Molecular Formula: C4H10N4O Molecular Weight: 130.15099999999998 DiffDock Confidence: -1.25 GNINA Minimized Affinity: -4.00866 GNINA Scored Affinity: 0.00815 Adjusted Dock Score: 0.7333481818181817 Good Docking Quality: False Synthesis Accessibility Score: 4.104521545687096 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.05263157894736842 Overall Score: 0.615581687341988 Epoxide Ring Present: False PAINS: False logP: -1.9389999999999994 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2633001664070872 TPSA: 65.19 AMES: 0.9996598482131958 BBB Martins: 0.3344113218132406 Bioavailability Ma: 0.9514463901519775 Carcinogens Lagunin: 0.9158259749412536 ClinTox: 0.02777957111611613 Top Similarities: [ { "cid": 20755737, "canonical_smiles": "CNC(=O)NC(=NC)N", "iupac_name": "1-methyl-3-(N'-methylcarbamimidoyl)urea", "tanimoto_similarity": 0.05263157894736842 }, { "cid": 190594, "canonical_smiles": "CNC(=O)N(C)N=NC", "iupac_name": "1,3-dimethyl-1-(methyldiazenyl)urea", "tanimoto_similarity": 0.05128205128205128 }, { "cid": 20160555, "canonical_smiles": "CN(C)C(=O)N=C(N)N", "iupac_name": "3-(diaminomethylidene)-1,1-dimethylurea", "tanimoto_similarity": 0.02702702702702703 } ]
42	C4H13N7O	-0.92	-3.46419	4.619331154168018	Moderate	0.15555555555555556	False	True
AI Model: v4 @ 1.0 SMILES: CNN=NNNNCCNC=O FDA Approved: False Molecular Formula: C4H13N7O Molecular Weight: 175.196 DiffDock Confidence: -0.92 GNINA Minimized Affinity: -3.46419 GNINA Scored Affinity: 1.32353 Adjusted Dock Score: 0.7250995454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.619331154168018 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15555555555555556 Overall Score: 0.6142184566750541 Epoxide Ring Present: False PAINS: True logP: -2.1671999999999985 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.12502183148127846 TPSA: 101.94 AMES: 0.9986782431602478 BBB Martins: 0.54418163895607 Bioavailability Ma: 0.9712726473808289 Carcinogens Lagunin: 0.976954460144043 ClinTox: 0.07167603659909219 Top Similarities: [ { "cid": 144894417, "canonical_smiles": "CCN(C(=O)NC(=NN)NN)N", "iupac_name": "1-amino-3-[(Z)-N-aminocarbamohydrazonoyl]-1-ethylurea", "tanimoto_similarity": 0.15555555555555556 }, { "cid": 91015078, "canonical_smiles": "CCOCN.CN=NN=NN=N", "iupac_name": "(E)-diazenyl-(methyldiazenyl)diazene;ethoxymethanamine", "tanimoto_similarity": 0.08695652173913043 }, { "cid": 144019066, "canonical_smiles": "COC1NC(N=C(N1)NN)NN", "iupac_name": "(4-hydrazinyl-2-methoxy-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)hydrazine", "tanimoto_similarity": 0.08 } ]
43	C7H27N13O	-1.4	-5.13268	5.089458235816785	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNNCNNNCNNCNN(NNN)CCNC=O FDA Approved: False Molecular Formula: C7H27N13O Molecular Weight: 309.3830000000001 DiffDock Confidence: -1.4 GNINA Minimized Affinity: -5.13268 GNINA Scored Affinity: 3.28919 Adjusted Dock Score: 0.77694 Good Docking Quality: True Synthesis Accessibility Score: 5.089458235816785 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6141341503151826 Epoxide Ring Present: False PAINS: False logP: -6.288600000000005 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 12.0 Lipinski: 2.0 QED: 0.04013916898936294 TPSA: 178.66 AMES: 0.9977395296096802 BBB Martins: 0.328990887477994 Bioavailability Ma: 0.9542285203933716 Carcinogens Lagunin: 0.9873279571533203 ClinTox: 0.05801670009677764 Top Similarities: []
44	C14H29N5O2	-2.27	-5.00012	4.734876170869516	Moderate	0.16071428571428573	False	False
AI Model: v1 @ 0.7 SMILES: N1N(C)NCNCCC(CC)CCCCCC1N(O2)C2=O FDA Approved: False Molecular Formula: C14H29N5O2 Molecular Weight: 299.419 DiffDock Confidence: -2.27 GNINA Minimized Affinity: -5.00012 GNINA Scored Affinity: 1.511 Adjusted Dock Score: 0.7274145454545453 Good Docking Quality: False Synthesis Accessibility Score: 4.734876170869516 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16071428571428573 Overall Score: 0.6139293491610526 Epoxide Ring Present: False PAINS: False logP: 1.5481999999999991 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.6720419589741492 TPSA: 71.94 AMES: 0.9418989658355713 BBB Martins: 0.5752074867486954 Bioavailability Ma: 0.9585800290107727 Carcinogens Lagunin: 0.7951325893402099 ClinTox: 0.7513859272003174 Top Similarities: [ { "cid": 17967864, "canonical_smiles": "CCC(=O)NN1CCN(CCN(CC1)NC(=O)CC)CC", "iupac_name": "N-[4-ethyl-7-(propanoylamino)-1,4,7-triazonan-1-yl]propanamide", "tanimoto_similarity": 0.16071428571428573 }, { "cid": 18000164, "canonical_smiles": "CCN1CCN(CCN(CC1)N(C)C(=O)C)N(C)C(=O)C", "iupac_name": "N-[4-[acetyl(methyl)amino]-7-ethyl-1,4,7-triazonan-1-yl]-N-methylacetamide", "tanimoto_similarity": 0.1206896551724138 }, { "cid": 132495320, "canonical_smiles": "CCCCCCCCN1C(=NN=N1)CCC(CO)(CO)N", "iupac_name": "2-amino-2-[2-(1-octyltetrazol-5-yl)ethyl]propane-1,3-diol", "tanimoto_similarity": 0.09859154929577464 } ]
45	C7H13N4O-	-0.81	-3.93624	5.193942960009236	Moderate	0.11764705882352941	False	True
AI Model: v3 @ 1.0 SMILES: CNC=NN=NC=C(C)CC[O-1] FDA Approved: False Molecular Formula: C7H13N4O- Molecular Weight: 169.20799999999997 DiffDock Confidence: -0.81 GNINA Minimized Affinity: -3.93624 GNINA Scored Affinity: -2.11761 Adjusted Dock Score: 0.7520563636363635 Good Docking Quality: False Synthesis Accessibility Score: 5.193942960009236 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11764705882352941 Overall Score: 0.6132849627425161 Epoxide Ring Present: False PAINS: True logP: 0.25549999999999984 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.27723078428891684 TPSA: 72.17 AMES: 0.9320627808570862 BBB Martins: 0.8088641881942749 Bioavailability Ma: 0.941236925125122 Carcinogens Lagunin: 0.6675528407096862 ClinTox: 0.022089759539812803 Top Similarities: [ { "cid": 57097883, "canonical_smiles": "CC1C(=O)NCN1N=[N+]=C(C)C", "iupac_name": "(5-methyl-4-oxoimidazolidin-1-yl)imino-propan-2-ylideneazanium", "tanimoto_similarity": 0.11764705882352941 }, { "cid": 18721418, "canonical_smiles": "CNC(=O)C(CC1=CN=CN1)[NH3+]", "iupac_name": "[3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]azanium", "tanimoto_similarity": 0.11320754716981132 }, { "cid": 54556511, "canonical_smiles": "CCCNC(=O)N1[NH+]=CC(=N1)C", "iupac_name": "4-methyl-N-propyltriazol-1-ium-2-carboxamide", "tanimoto_similarity": 0.09259259259259259 } ]
46	C4H14N6O	-0.64	-2.95023	4.650266341260009	Moderate	0.19444444444444445	False	False
AI Model: v4 @ 0.4 SMILES: CNCNNNNCCN=O FDA Approved: False Molecular Formula: C4H14N6O Molecular Weight: 162.197 DiffDock Confidence: -0.64 GNINA Minimized Affinity: -2.95023 GNINA Scored Affinity: -0.56104 Adjusted Dock Score: 0.7157377272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.650266341260009 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.19444444444444445 Overall Score: 0.6132791595881614 Epoxide Ring Present: False PAINS: False logP: -1.9668999999999983 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.12310548198315628 TPSA: 89.57999999999998 AMES: 0.9996478080749511 BBB Martins: 0.3572515932843089 Bioavailability Ma: 0.9739250659942627 Carcinogens Lagunin: 0.9984425902366638 ClinTox: 0.05823178947903216 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": 0.19444444444444445 }, { "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 } ]
47	C16H26N4O	-1.37	-5.82559	6.094437466586015	Difficult	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N1)NCC2CCC2COC=CC1CC(C)CC=3C=C=3 FDA Approved: False Molecular Formula: C16H26N4O Molecular Weight: 290.411 DiffDock Confidence: -1.37 GNINA Minimized Affinity: -5.82559 GNINA Scored Affinity: 0.88432 Adjusted Dock Score: 0.8099359090909091 Good Docking Quality: True Synthesis Accessibility Score: 6.094437466586015 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6132486194294017 Epoxide Ring Present: False PAINS: False logP: 1.6213999999999995 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5423709320253873 TPSA: 62.55 AMES: 0.9395727157592774 BBB Martins: 0.6103445708751678 Bioavailability Ma: 0.9067001819610596 Carcinogens Lagunin: 0.6717109560966492 ClinTox: 0.3162625402212143 Top Similarities: []
48	C9H17N5O5	-1.19	-5.30563	6.194894081418353	Difficult	0.07575757575757576	False	False
AI Model: v2 @ 0.1 SMILES: C1NN2[C@H1](NCCC[NH1]2)[C@@H1][C@H1]OO[C@@H1]1OCON=O FDA Approved: False Molecular Formula: C9H17N5O5 Molecular Weight: 275.265 DiffDock Confidence: -1.19 GNINA Minimized Affinity: -5.30563 GNINA Scored Affinity: -0.5733 Adjusted Dock Score: 0.7953013636363637 Good Docking Quality: True Synthesis Accessibility Score: 6.194894081418353 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.07575757575757576 Overall Score: 0.6128674320290872 Epoxide Ring Present: False PAINS: False logP: -1.0569199999999985 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1945516465897897 TPSA: 105.68 AMES: 0.9975625276565552 BBB Martins: 0.49304632991552355 Bioavailability Ma: 0.9741475582122803 Carcinogens Lagunin: 0.6620588064193725 ClinTox: 0.2297763091046363 Top Similarities: [ { "cid": 69130127, "canonical_smiles": "CNC(=O)N1CCN(CC1)C.C(=O)(N=NC(=O)O)O", "iupac_name": "carboxyiminocarbamic acid;N,4-dimethylpiperazine-1-carboxamide", "tanimoto_similarity": 0.07575757575757576 }, { "cid": 135554449, "canonical_smiles": "C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=N1)N)N", "iupac_name": "2,5-diamino-4-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-6-one", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 67713242, "canonical_smiles": "C1C(=O)NC(=O)N1.C(CC(C(=O)O)N)CNC(=O)N", "iupac_name": "2-amino-5-(carbamoylamino)pentanoic acid;imidazolidine-2,4-dione", "tanimoto_similarity": 0.05063291139240506 } ]
49	C2H7N7	-0.03	-3.3907	5.901184616606454	Moderate	0.15789473684210525	False	True
AI Model: v2 @ 0.4 SMILES: NNN=CN=NN(C1)[NH1]1 FDA Approved: False Molecular Formula: C2H7N7 Molecular Weight: 129.127 DiffDock Confidence: -0.03 GNINA Minimized Affinity: -3.3907 GNINA Scored Affinity: -1.82424 Adjusted Dock Score: 0.766259090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.901184616606454 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15789473684210525 Overall Score: 0.6128374059148592 Epoxide Ring Present: False PAINS: True logP: -1.4621000000000002 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.10815257935942138 TPSA: 100.08 AMES: 0.999694037437439 BBB Martins: 0.6692753076553345 Bioavailability Ma: 0.9906552553176879 Carcinogens Lagunin: 0.8635771989822387 ClinTox: 0.09276550030335784 Top Similarities: [ { "cid": 141425645, "canonical_smiles": "C1=NNN(N1)N=C(N)N", "iupac_name": "2-(1,3-dihydrotetrazol-2-yl)guanidine", "tanimoto_similarity": 0.15789473684210525 }, { "cid": 55289779, "canonical_smiles": "C(=NN)N=NC(=NN)N", "iupac_name": "N'-amino-N-[(E)-C-aminocarbonohydrazonoyl]iminomethanimidamide", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 154269080, "canonical_smiles": "C1(=NC(=NN1)NN)NN", "iupac_name": "(3-hydrazinyl-1H-1,2,4-triazol-5-yl)hydrazine", "tanimoto_similarity": 0.10526315789473684 } ]
50	CH5N5	-0.39	-3.06143	5.128045932901545	Moderate	0.18181818181818182	False	True
AI Model: v2 @ 0.4 SMILES: CNN=NN=N FDA Approved: False Molecular Formula: CH5N5 Molecular Weight: 87.086 DiffDock Confidence: -0.39 GNINA Minimized Affinity: -3.06143 GNINA Scored Affinity: 2.4151 Adjusted Dock Score: 0.7332922727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.128045932901545 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18181818181818182 Overall Score: 0.6121783504809758 Epoxide Ring Present: False PAINS: True logP: 0.5189699999999999 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.37363577012573124 TPSA: 72.96000000000001 AMES: 0.9992944955825805 BBB Martins: 0.9330109715461731 Bioavailability Ma: 0.9873669743537903 Carcinogens Lagunin: 0.8196568131446839 ClinTox: 0.010415605039452203 Top Similarities: [ { "cid": 135459852, "canonical_smiles": "C(=NN=N)(N)N", "iupac_name": "2-diazenylguanidine", "tanimoto_similarity": 0.18181818181818182 }, { "cid": 91034514, "canonical_smiles": "C(=NN)(N)N=N", "iupac_name": "2-amino-1-iminoguanidine", "tanimoto_similarity": 0.125 }, { "cid": 129816477, "canonical_smiles": "C(NN)N=[N+]=[N-]", "iupac_name": "azidomethylhydrazine", "tanimoto_similarity": 0.07142857142857142 } ]
51	C15H27N3O2	-1.24	-3.94261	3.840033976200907	Easy	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)COCC1[C@H1]=C1C(=O)CCCCCC(C2)CC2 FDA Approved: False Molecular Formula: C15H27N3O2 Molecular Weight: 281.4 DiffDock Confidence: -1.24 GNINA Minimized Affinity: -3.94261 GNINA Scored Affinity: -1.08899 Adjusted Dock Score: 0.7308459090909092 Good Docking Quality: False Synthesis Accessibility Score: 3.840033976200907 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.6119379747712931 Epoxide Ring Present: False PAINS: False logP: 1.8857999999999986 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.26146478967420067 TPSA: 81.58000000000001 AMES: 0.7106923639774323 BBB Martins: 0.8301937103271484 Bioavailability Ma: 0.9035310983657837 Carcinogens Lagunin: 0.6812507033348083 ClinTox: 0.42874906957149506 Top Similarities: []
52	C14H24N7O	-1.5	-6.14947	6.7826160944043465	Difficult	0.04878048780487805	False	False
AI Model: v2 @ 1.0 SMILES: C1NC=NNC=NNCC[NH1]NC[C@@H1][C@H1]C[C@@H1]2[C@@H1]CC12O[C@@H1] FDA Approved: False Molecular Formula: C14H24N7O Molecular Weight: 306.3940000000001 DiffDock Confidence: -1.5 GNINA Minimized Affinity: -6.14947 GNINA Scored Affinity: -2.26701 Adjusted Dock Score: 0.8181577272727274 Good Docking Quality: True Synthesis Accessibility Score: 6.7826160944043465 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.04878048780487805 Overall Score: 0.6106170160223524 Epoxide Ring Present: False PAINS: False logP: -0.8035399999999977 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.43527723502851645 TPSA: 94.10000000000001 AMES: 0.9083624958992005 BBB Martins: 0.2704426318407059 Bioavailability Ma: 0.942078685760498 Carcinogens Lagunin: 0.4351810455322266 ClinTox: 0.39081777855753896 Top Similarities: [ { "cid": 159523039, "canonical_smiles": "CN1CCC(CC1)N2CCN(CC2)C(=O)CN3C=NC(=N3)[NH-]", "iupac_name": "[1-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-yl]azanide", "tanimoto_similarity": 0.04878048780487805 }, { "cid": 10712299, "canonical_smiles": "CN(C)C=NC1=C2C(=NC=N1)N(C=N2)CC(C[N+](C)(C)C)O", "iupac_name": "[3-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]-2-hydroxypropyl]-trimethylazanium", "tanimoto_similarity": 0.047058823529411764 }, { "cid": 137029623, "canonical_smiles": "CC(C)[N+](C)(CN)C(C)(C)C1=CN=C2C(=N1)C(=O)NC(=N2)N", "iupac_name": "aminomethyl-[2-(2-amino-4-oxo-3H-pteridin-6-yl)propan-2-yl]-methyl-propan-2-ylazanium", "tanimoto_similarity": 0.03614457831325301 } ]
53	C4H7N2O	-0.75	-3.78287	4.846034349751129	Moderate	0.0625	False	False
AI Model: v3 @ 0.7 SMILES: C1CC1NC([N+1])[O-1] FDA Approved: False Molecular Formula: C4H7N2O Molecular Weight: 99.113 DiffDock Confidence: -0.75 GNINA Minimized Affinity: -3.78287 GNINA Scored Affinity: -0.3635 Adjusted Dock Score: 0.748085 Good Docking Quality: False Synthesis Accessibility Score: 4.846034349751129 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0625 Overall Score: 0.6101628200055306 Epoxide Ring Present: False PAINS: False logP: -1.549 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.42600341994090335 TPSA: 57.39 AMES: 0.9109969139099121 BBB Martins: 0.758369243144989 Bioavailability Ma: 0.9402969479560852 Carcinogens Lagunin: 0.5018308907747269 ClinTox: 0.04028466696036048 Top Similarities: [ { "cid": 51606304, "canonical_smiles": "C1=C(OC=N1)C[NH3+]", "iupac_name": "1,3-oxazol-5-ylmethylazanium", "tanimoto_similarity": 0.0625 }, { "cid": 19965600, "canonical_smiles": "CCC#[N+]C(=O)N", "iupac_name": "N-carbamoylpropanenitrilium", "tanimoto_similarity": 0.030303030303030304 }, { "cid": 20715626, "canonical_smiles": "C1=CN[N+](=C1)CO", "iupac_name": "1H-pyrazol-2-ium-2-ylmethanol", "tanimoto_similarity": 0.0 } ]
54	C16H40N10O2	-2.01	-5.00274	4.538864461735868	Moderate	0.046875	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCNCNNNCNC=O)CNCCCCNCCCCC=O FDA Approved: False Molecular Formula: C16H40N10O2 Molecular Weight: 404.5640000000004 DiffDock Confidence: -2.01 GNINA Minimized Affinity: -5.00274 GNINA Scored Affinity: 26.31482 Adjusted Dock Score: 0.7405336363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.538864461735868 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.046875 Overall Score: 0.6097366811533445 Epoxide Ring Present: False PAINS: False logP: -3.238399999999997 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.0341522653695238 TPSA: 154.44 AMES: 0.9529788255691528 BBB Martins: 0.1677647318691015 Bioavailability Ma: 0.6482540518045425 Carcinogens Lagunin: 0.9122113943099975 ClinTox: 0.17265974264591932 Top Similarities: [ { "cid": 159652563, "canonical_smiles": "CC(=NC)N.CC(=NC)N.CC(=NN)N.CC(=NO)N.CC(=O)N1CCCC1", "iupac_name": "N'-aminoethanimidamide;N'-hydroxyethanimidamide;N'-methylethanimidamide;1-pyrrolidin-1-ylethanone", "tanimoto_similarity": 0.046875 }, { "cid": 145798610, "canonical_smiles": "C1CNCCN(C(CNCCN1)N(C2CNCCNCCNCCN2O)N)O", "iupac_name": "1,1-bis(1-hydroxy-1,4,7,10-tetrazacyclododec-2-yl)hydrazine", "tanimoto_similarity": 0.015625 } ]
55	C18H33N3O2	-2.43	-5.05661	3.686311482946447	Easy	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)COCC1[C@H1]=C1C(=O)CCCCCCCCCC2CC2 FDA Approved: False Molecular Formula: C18H33N3O2 Molecular Weight: 323.48100000000005 DiffDock Confidence: -2.43 GNINA Minimized Affinity: -5.05661 GNINA Scored Affinity: -2.17254 Adjusted Dock Score: 0.7219822727272727 Good Docking Quality: False Synthesis Accessibility Score: 3.686311482946447 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.609592666540584 Epoxide Ring Present: False PAINS: False logP: 3.0561 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.20942785679485376 TPSA: 81.58000000000001 AMES: 0.5807250022888184 BBB Martins: 0.8176299691200256 Bioavailability Ma: 0.8506641030311585 Carcinogens Lagunin: 0.6663648605346679 ClinTox: 0.40226231813430785 Top Similarities: []
56	C6H12N4	-0.54	-3.56481	5.055317394657253	Moderate	0.08571428571428572	False	False
AI Model: v1 @ 0.4 SMILES: N12N(N)NCCCC3[C@H1]1C32 FDA Approved: False Molecular Formula: C6H12N4 Molecular Weight: 140.19 DiffDock Confidence: -0.54 GNINA Minimized Affinity: -3.56481 GNINA Scored Affinity: 3.41113 Adjusted Dock Score: 0.7486731818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.055317394657253 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08571428571428572 Overall Score: 0.6093765467132444 Epoxide Ring Present: False PAINS: False logP: -0.9418999999999997 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.33647848191072594 TPSA: 44.3 AMES: 0.9924930930137634 BBB Martins: 0.6925795674324036 Bioavailability Ma: 0.951575493812561 Carcinogens Lagunin: 0.39401950780302286 ClinTox: 0.09837706590515154 Top Similarities: [ { "cid": 221248, "canonical_smiles": "CCC1=NN=C(N1N)CC", "iupac_name": "3,5-diethyl-1,2,4-triazol-4-amine", "tanimoto_similarity": 0.08571428571428572 }, { "cid": 4101, "canonical_smiles": "C1N2CN3CN1CN(C2)C3", "iupac_name": "1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 10844461, "canonical_smiles": "C1=C(NC(=N1)N)CCCN", "iupac_name": "5-(3-aminopropyl)-1H-imidazol-2-amine", "tanimoto_similarity": 0.046511627906976744 } ]
57	C18H36N4O3	-1.72	-4.89823	4.5392982631399565	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NC(N)(O)CCC(CCCC)C#CNCCC=CCOC[NH1]OCC FDA Approved: False Molecular Formula: C18H36N4O3 Molecular Weight: 356.51100000000014 DiffDock Confidence: -1.72 GNINA Minimized Affinity: -4.89823 GNINA Scored Affinity: -0.16759 Adjusted Dock Score: 0.7502831818181819 Good Docking Quality: False Synthesis Accessibility Score: 4.5392982631399565 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.609032995667597 Epoxide Ring Present: False PAINS: False logP: 1.1484999999999996 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.07463941816056645 TPSA: 114.79 AMES: 0.5555147737264633 BBB Martins: 0.5158701419830323 Bioavailability Ma: 0.8265670299530029 Carcinogens Lagunin: 0.48232475519180296 ClinTox: 0.30001128017902373 Top Similarities: []
58	C3H11N5O	-0.88	-3.1835	4.548562622610172	Moderate	0.15151515151515152	False	False
AI Model: v4 @ 1.0 SMILES: CNNNCN(C)N=O FDA Approved: False Molecular Formula: C3H11N5O Molecular Weight: 133.15500000000003 DiffDock Confidence: -0.88 GNINA Minimized Affinity: -3.1835 GNINA Scored Affinity: 0.13238 Adjusted Dock Score: 0.7143409090909092 Good Docking Quality: False Synthesis Accessibility Score: 4.548562622610172 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15151515151515152 Overall Score: 0.6081919164672488 Epoxide Ring Present: False PAINS: False logP: -1.214299999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.18982651586194102 TPSA: 68.75999999999999 AMES: 0.9993617296218872 BBB Martins: 0.5416052713990211 Bioavailability Ma: 0.9643678069114685 Carcinogens Lagunin: 0.9962525010108948 ClinTox: 0.06569439172744751 Top Similarities: [ { "cid": 57249370, "canonical_smiles": "CNN(C(=NO)N)NC", "iupac_name": "2-hydroxy-1,1-bis(methylamino)guanidine", "tanimoto_similarity": 0.15151515151515152 }, { "cid": 143157453, "canonical_smiles": "CC(=O)NC(=NN)N.N", "iupac_name": "N-[(E)-C-aminocarbonohydrazonoyl]acetamide;azane", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 91207131, "canonical_smiles": "C(CNNC(=O)NN)N", "iupac_name": "1-amino-3-(2-aminoethylamino)urea", "tanimoto_similarity": 0.10810810810810811 } ]
59	C5H10N4O2	-0.44	-4.03862	6.101756791674756	Difficult	0.11627906976744186	False	False
AI Model: v2 @ 0.4 SMILES: C1NC2NN(CC[NH1]2)OC1=O FDA Approved: False Molecular Formula: C5H10N4O2 Molecular Weight: 158.161 DiffDock Confidence: -0.44 GNINA Minimized Affinity: -4.03862 GNINA Scored Affinity: -2.40325 Adjusted Dock Score: 0.77521 Good Docking Quality: False Synthesis Accessibility Score: 6.101756791674756 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.11627906976744186 Overall Score: 0.6079559873167885 Epoxide Ring Present: False PAINS: False logP: -2.258799999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.36964625900558573 TPSA: 65.63 AMES: 0.9949393749237061 BBB Martins: 0.5415535718202591 Bioavailability Ma: 0.925128448009491 Carcinogens Lagunin: 0.6391639322042465 ClinTox: 0.09995566736906766 Top Similarities: [ { "cid": 41472, "canonical_smiles": "CC1CN(CCN1N=O)N=O", "iupac_name": "2-methyl-1,4-dinitrosopiperazine", "tanimoto_similarity": 0.11627906976744186 }, { "cid": 135554474, "canonical_smiles": "C1CCNC(=N[N+](=O)[O-])NC1", "iupac_name": "N-(1,3-diazepan-2-ylidene)nitramide", "tanimoto_similarity": 0.11627906976744186 }, { "cid": 41473, "canonical_smiles": "C1CN(CCN(C1)N=O)N=O", "iupac_name": "1,4-dinitroso-1,4-diazepane", "tanimoto_similarity": 0.1111111111111111 } ]
60	C16H30N4O3	-2.25	-5.58478	5.571052955955235	Moderate	0.125	True	False
AI Model: v1 @ 0.7 SMILES: NN(N)CC1CC[C@H1]1CCC2C(C2)N(O)C(C)CC3(O4)CC34O FDA Approved: False Molecular Formula: C16H30N4O3 Molecular Weight: 326.4410000000001 DiffDock Confidence: -2.25 GNINA Minimized Affinity: -5.58478 GNINA Scored Affinity: -2.69283 Adjusted Dock Score: 0.75499 Good Docking Quality: False Synthesis Accessibility Score: 5.571052955955235 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.6079145454232171 Epoxide Ring Present: True PAINS: False logP: 0.5617999999999999 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2782048329059851 TPSA: 111.51 AMES: 0.889214301109314 BBB Martins: 0.8248959302902221 Bioavailability Ma: 0.9364524960517884 Carcinogens Lagunin: 0.3563973009586334 ClinTox: 0.8274471759796143 Top Similarities: [ { "cid": 138590920, "canonical_smiles": "CC(C)CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C1CC1", "iupac_name": "N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide", "tanimoto_similarity": 0.125 }, { "cid": 10336515, "canonical_smiles": "CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=C)C", "iupac_name": "(1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid", "tanimoto_similarity": 0.11842105263157894 }, { "cid": 44577444, "canonical_smiles": "CCOC1=CC(=NC(=N1)NCCCOC(C)C)OCCCCN", "iupac_name": "4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine", "tanimoto_similarity": 0.10810810810810811 } ]
61	C23H44N6O7-	-2.0	-5.84529	5.9880147912281	Moderate	0.08080808080808081	True	False
AI Model: v1 @ 0.7 SMILES: N1N(N)NCCCC[C@H1]C(CCCCCCCC(N)ONCOOC(O)=C2OC2C1=O)CCCC[O-1] FDA Approved: False Molecular Formula: C23H44N6O7- Molecular Weight: 516.6400000000003 DiffDock Confidence: -2.0 GNINA Minimized Affinity: -5.84529 GNINA Scored Affinity: 3.53761 Adjusted Dock Score: 0.7793313636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.9880147912281 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08080808080808081 Overall Score: 0.6078418253464464 Epoxide Ring Present: True PAINS: False logP: 0.8011900000000036 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 6.0 Lipinski: 1.0 QED: 0.13343371508277413 TPSA: 191.95000000000002 AMES: 0.9292975902557373 BBB Martins: 0.13775515425950288 Bioavailability Ma: 0.6796291470527649 Carcinogens Lagunin: 0.4631971776485443 ClinTox: 0.7981389403343201 Top Similarities: [ { "cid": 85075677, "canonical_smiles": "C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCC=NO)O)O", "iupac_name": "N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-(5-hydroxyiminopentylamino)-4-oxobutanoyl]amino]pentyl]butanediamide", "tanimoto_similarity": 0.08080808080808081 }, { "cid": 9958186, "canonical_smiles": "C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCC=NO)O)O", "iupac_name": "N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[[(5E)-5-hydroxyiminopentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide", "tanimoto_similarity": 0.08080808080808081 }, { "cid": 100943509, "canonical_smiles": "C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCC=NO)O)O", "iupac_name": "N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[[(5Z)-5-hydroxyiminopentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide", "tanimoto_similarity": 0.08080808080808081 } ]
62	C6H12N4	-0.75	-4.1968	5.733346667108941	Moderate	0.09302325581395349	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NCC2CC3[C@H1]2C31 FDA Approved: False Molecular Formula: C6H12N4 Molecular Weight: 140.19 DiffDock Confidence: -0.75 GNINA Minimized Affinity: -4.1968 GNINA Scored Affinity: -1.72251 Adjusted Dock Score: 0.7669 Good Docking Quality: False Synthesis Accessibility Score: 5.733346667108941 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09302325581395349 Overall Score: 0.6072530068807832 Epoxide Ring Present: False PAINS: False logP: -1.1805999999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3706741455659216 TPSA: 53.32 AMES: 0.9829479932785035 BBB Martins: 0.5955202296376229 Bioavailability Ma: 0.9529906749725342 Carcinogens Lagunin: 0.39497374966740606 ClinTox: 0.06289920502968016 Top Similarities: [ { "cid": 4366578, "canonical_smiles": "CC(C)CC1=NC(=NN1)N", "iupac_name": "5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine", "tanimoto_similarity": 0.09302325581395349 }, { "cid": 221248, "canonical_smiles": "CCC1=NN=C(N1N)CC", "iupac_name": "3,5-diethyl-1,2,4-triazol-4-amine", "tanimoto_similarity": 0.08108108108108109 }, { "cid": 4101, "canonical_smiles": "C1N2CN3CN1CN(C2)C3", "iupac_name": "1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane", "tanimoto_similarity": 0.07142857142857142 } ]
63	C3H9N4O	-0.45	-3.3111	4.958253385259974	Moderate	0.08571428571428572	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)CN1OC[C@H1]1 FDA Approved: False Molecular Formula: C3H9N4O Molecular Weight: 117.13199999999998 DiffDock Confidence: -0.45 GNINA Minimized Affinity: -3.3111 GNINA Scored Affinity: -1.78737 Adjusted Dock Score: 0.7416409090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.958253385259974 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08571428571428572 Overall Score: 0.6069625474271233 Epoxide Ring Present: False PAINS: False logP: -1.5977100000000002 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.33665881672595327 TPSA: 67.75 AMES: 0.973138153553009 BBB Martins: 0.5929045349359512 Bioavailability Ma: 0.9826310515403748 Carcinogens Lagunin: 0.9453683972358704 ClinTox: 0.15231519095832483 Top Similarities: [ { "cid": 21872832, "canonical_smiles": "CCO.C1=NN=N[NH2+]1", "iupac_name": "ethanol;1H-tetrazol-1-ium", "tanimoto_similarity": 0.08571428571428572 }, { "cid": 164672313, "canonical_smiles": "COC(=[NH2+])N=C(N)N", "iupac_name": "[(diaminomethylideneamino)-methoxymethylidene]azanium", "tanimoto_similarity": 0.02857142857142857 }, { "cid": 154487320, "canonical_smiles": "CNC(=O)NC(=[NH2+])N", "iupac_name": "[amino-(methylcarbamoylamino)methylidene]azanium", "tanimoto_similarity": 0.027777777777777776 } ]
64	C6H13N3	-0.78	-3.68025	4.405787488401327	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: C1NC=[C@H1]NCCC[NH1]1 FDA Approved: False Molecular Formula: C6H13N3 Molecular Weight: 127.191 DiffDock Confidence: -0.78 GNINA Minimized Affinity: -3.68025 GNINA Scored Affinity: -0.29628 Adjusted Dock Score: 0.7419204545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.405787488401327 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6065641290456271 Epoxide Ring Present: False PAINS: False logP: -0.4123999999999998 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.4137247487246821 TPSA: 36.089999999999996 AMES: 0.6335772156715394 BBB Martins: 0.5542226731777191 Bioavailability Ma: 0.812235164642334 Carcinogens Lagunin: 0.31256924867630004 ClinTox: 0.01016925893491134 Top Similarities: []
65	C3H7N3O3	-0.33	-2.06296	4.19489514009269	Moderate	0.1875	False	False
AI Model: v3 @ 0.1 SMILES: NCC=NC=O.ON=O FDA Approved: False Molecular Formula: C3H7N3O3 Molecular Weight: 133.10699999999997 DiffDock Confidence: -0.33 GNINA Minimized Affinity: -2.06296 GNINA Scored Affinity: -0.88175 Adjusted Dock Score: 0.6909072727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.19489514009269 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1875 Overall Score: 0.6062170574928897 Epoxide Ring Present: False PAINS: False logP: -0.6857 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.22494846230296778 TPSA: 105.10999999999999 AMES: 0.9312445640563964 BBB Martins: 0.9097993493080139 Bioavailability Ma: 0.8377119421958923 Carcinogens Lagunin: 0.6007787644863128 ClinTox: 0.1258879516273737 Top Similarities: [ { "cid": 83695, "canonical_smiles": "C(CO)N(C(=O)N)N=O", "iupac_name": "1-(2-hydroxyethyl)-1-nitrosourea", "tanimoto_similarity": 0.1875 }, { "cid": 67308, "canonical_smiles": "C(C(=O)O)N(C(=O)N)N", "iupac_name": "2-[amino(carbamoyl)amino]acetic acid", "tanimoto_similarity": 0.125 }, { "cid": 45479615, "canonical_smiles": "C(C(=O)O)(N)NC(=O)N", "iupac_name": "(2S)-2-amino-2-(carbamoylamino)acetic acid", "tanimoto_similarity": 0.09090909090909091 } ]
66	C13H24N4O	-1.49	-4.86888	4.974782798599862	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCCC1CC1CCC#CC(C)CC=O FDA Approved: False Molecular Formula: C13H24N4O Molecular Weight: 252.36199999999997 DiffDock Confidence: -1.49 GNINA Minimized Affinity: -4.86888 GNINA Scored Affinity: -2.95529 Adjusted Dock Score: 0.760449090909091 Good Docking Quality: True Synthesis Accessibility Score: 4.974782798599862 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6059634024553566 Epoxide Ring Present: False PAINS: False logP: 0.5752999999999993 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.25453473043162034 TPSA: 84.38 AMES: 0.9487049102783203 BBB Martins: 0.5137658506631851 Bioavailability Ma: 0.908814811706543 Carcinogens Lagunin: 0.9070551514625549 ClinTox: 0.3096863694489002 Top Similarities: []
67	C6H20N8O	-1.4	-4.94964	5.216941630623839	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCNCNNN(C)N)C=O FDA Approved: False Molecular Formula: C6H20N8O Molecular Weight: 220.28100000000003 DiffDock Confidence: -1.4 GNINA Minimized Affinity: -4.94964 GNINA Scored Affinity: 8.81269 Adjusted Dock Score: 0.7686199999999999 Good Docking Quality: True Synthesis Accessibility Score: 5.216941630623839 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6058931859861368 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: 0.9958519697189331 BBB Martins: 0.40383514016866684 Bioavailability Ma: 0.9696606159210205 Carcinogens Lagunin: 0.9911431074142456 ClinTox: 0.05660539763048291 Top Similarities: []
68	C6H13N4O	-1.4	-3.80239	4.520076763096236	Moderate	0.11904761904761904	False	True
AI Model: v2 @ 0.4 SMILES: CNC[C@H1]N=NNCCC=O FDA Approved: False Molecular Formula: C6H13N4O Molecular Weight: 157.197 DiffDock Confidence: -1.4 GNINA Minimized Affinity: -3.80239 GNINA Scored Affinity: -0.60675 Adjusted Dock Score: 0.7164722727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.520076763096236 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11904761904761904 Overall Score: 0.6053401920610649 Epoxide Ring Present: False PAINS: True logP: -0.0866100000000003 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.23483908336329826 TPSA: 65.85 AMES: 0.9940636992454529 BBB Martins: 0.400947792828083 Bioavailability Ma: 0.950408673286438 Carcinogens Lagunin: 0.9623089790344238 ClinTox: 0.07931261043995619 Top Similarities: [ { "cid": 59873435, "canonical_smiles": "C(CC(C=O)[NH])CN=C(N)N", "iupac_name": null, "tanimoto_similarity": 0.11904761904761904 }, { "cid": 21857561, "canonical_smiles": "CCN(CC)[N+]1=NOC(=C1)N", "iupac_name": "3-N,3-N-diethyloxadiazol-3-ium-3,5-diamine", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 53677588, "canonical_smiles": "CN(C)CC[N+]1=NOC(=C1)N", "iupac_name": "3-[2-(dimethylamino)ethyl]oxadiazol-3-ium-5-amine", "tanimoto_similarity": 0.06382978723404255 } ]
69	C8H16N6O2	-1.2	-5.30461	6.710920795048076	Difficult	0.10204081632653061	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)NC2C3CC[C@H1]2OC13N(N)CC=O FDA Approved: False Molecular Formula: C8H16N6O2 Molecular Weight: 228.25599999999997 DiffDock Confidence: -1.2 GNINA Minimized Affinity: -5.30461 GNINA Scored Affinity: -1.73697 Adjusted Dock Score: 0.7947550000000001 Good Docking Quality: True Synthesis Accessibility Score: 6.710920795048076 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.10204081632653061 Overall Score: 0.6049875214479113 Epoxide Ring Present: False PAINS: False logP: -2.6092999999999975 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.23627483362906834 TPSA: 108.88 AMES: 0.9969001173973083 BBB Martins: 0.36099405102431775 Bioavailability Ma: 0.9655155539512634 Carcinogens Lagunin: 0.6801705285906792 ClinTox: 0.24721183739602565 Top Similarities: [ { "cid": 85993286, "canonical_smiles": "C1NC(=O)NCN1CCN2CNC(=O)NC2", "iupac_name": "5-[2-(4-oxo-1,3,5-triazinan-1-yl)ethyl]-1,3,5-triazinan-2-one", "tanimoto_similarity": 0.10204081632653061 }, { "cid": 129816228, "canonical_smiles": "CN(C)C(=O)NN=CC=NNC(=O)N(C)C", "iupac_name": "3-[2-(dimethylcarbamoylhydrazinylidene)ethylideneamino]-1,1-dimethylurea", "tanimoto_similarity": 0.05660377358490566 }, { "cid": 134868467, "canonical_smiles": "C(CO)NC1=NN=C(C(=C1N)N)NCCO", "iupac_name": "2-[[4,5-diamino-6-(2-hydroxyethylamino)pyridazin-3-yl]amino]ethanol", "tanimoto_similarity": 0.03636363636363636 } ]
70	C16H26N4O3	-1.27	-5.33609	5.963132164042525	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCOC1C2C1COCC2C(C)CCCC(O3)C4=C=C43 FDA Approved: False Molecular Formula: C16H26N4O3 Molecular Weight: 322.40900000000005 DiffDock Confidence: -1.27 GNINA Minimized Affinity: -5.33609 GNINA Scored Affinity: 3.91988 Adjusted Dock Score: 0.7926859090909091 Good Docking Quality: True Synthesis Accessibility Score: 5.963132164042525 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6049540150414792 Epoxide Ring Present: False PAINS: False logP: 0.4034999999999993 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2447520188234486 TPSA: 95.00000000000001 AMES: 0.9645338416099548 BBB Martins: 0.6532792985439301 Bioavailability Ma: 0.8796630859375 Carcinogens Lagunin: 0.5452978670597076 ClinTox: 0.4773357152938843 Top Similarities: []
71	C9H18N2O2	-1.15	-3.25464	3.3939076560930195	Easy	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCCC(CCCC(N)C=O)=O FDA Approved: False Molecular Formula: C9H18N2O2 Molecular Weight: 186.25499999999997 DiffDock Confidence: -1.15 GNINA Minimized Affinity: -3.25464 GNINA Scored Affinity: -2.15823 Adjusted Dock Score: 0.7040745454545455 Good Docking Quality: False Synthesis Accessibility Score: 3.3939076560930195 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.6044505066322764 Epoxide Ring Present: False PAINS: False logP: -0.1384999999999995 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5175374061306939 TPSA: 72.19 AMES: 0.5737281799316406 BBB Martins: 0.5693932414054871 Bioavailability Ma: 0.9252708554267883 Carcinogens Lagunin: 0.5787255585193634 ClinTox: 0.11620752066373825 Top Similarities: []
72	C11H21N3O2	-1.49	-4.87046	5.103902169634601	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1C(N)(O)CC[C@H1]1CC(C)N=CCCC=O FDA Approved: False Molecular Formula: C11H21N3O2 Molecular Weight: 227.308 DiffDock Confidence: -1.49 GNINA Minimized Affinity: -4.87046 GNINA Scored Affinity: -1.33745 Adjusted Dock Score: 0.7605209090909091 Good Docking Quality: True Synthesis Accessibility Score: 5.103902169634601 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6031407649172109 Epoxide Ring Present: False PAINS: False logP: 0.1716999999999993 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2611524469289586 TPSA: 87.71000000000001 AMES: 0.5918098747730255 BBB Martins: 0.33350577056407926 Bioavailability Ma: 0.8172736406326294 Carcinogens Lagunin: 0.2191620424389839 ClinTox: 0.1561384754255414 Top Similarities: []
73	C14H30N4O2	-1.9	-4.3646	4.8589059392889915	Moderate	0.14814814814814814	False	False
AI Model: v1 @ 1.0 SMILES: NNCCC(C)CC=CC(C=CCC)CNNCOO FDA Approved: False Molecular Formula: C14H30N4O2 Molecular Weight: 286.42 DiffDock Confidence: -1.9 GNINA Minimized Affinity: -4.3646 GNINA Scored Affinity: -0.89208 Adjusted Dock Score: 0.7170272727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.8589059392889915 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14814814814814814 Overall Score: 0.6025364841774165 Epoxide Ring Present: False PAINS: False logP: 1.5458999999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.08808480343127499 TPSA: 91.57000000000001 AMES: 0.9022545576095581 BBB Martins: 0.5844161927700042 Bioavailability Ma: 0.9385841846466064 Carcinogens Lagunin: 0.9651957392692566 ClinTox: 0.45949664115905764 Top Similarities: [ { "cid": 9578224, "canonical_smiles": "CC(CNC(C)(C)C(=NO)C)CNC(C)(C)C(=NO)C", "iupac_name": "(NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methylbutan-2-ylidene]hydroxylamine", "tanimoto_similarity": 0.14814814814814814 }, { "cid": 9589466, "canonical_smiles": "CC(=NO)C(C)(C)NCCCCNC(C)(C)C(=NO)C", "iupac_name": "(NE)-N-[3-[4-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]butylamino]-3-methylbutan-2-ylidene]hydroxylamine", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 132680, "canonical_smiles": "CC(=O)NCCCNCCCCNCCCNC(=O)C", "iupac_name": "N-[3-[4-(3-acetamidopropylamino)butylamino]propyl]acetamide", "tanimoto_similarity": 0.09433962264150944 } ]
74	C6H10NO2-	-1.16	-3.032	4.13806680321218	Moderate	0.1388888888888889	False	False
AI Model: v3 @ 0.4 SMILES: NCC(=O)CC(=CC)[O-1] FDA Approved: False Molecular Formula: C6H10NO2- Molecular Weight: 128.15099999999998 DiffDock Confidence: -1.16 GNINA Minimized Affinity: -3.032 GNINA Scored Affinity: -1.84568 Adjusted Dock Score: 0.6934545454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.13806680321218 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1388888888888889 Overall Score: 0.6018439700296284 Epoxide Ring Present: False PAINS: False logP: -0.8316000000000003 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5042448119662152 TPSA: 66.15 AMES: 0.39775779843330383 BBB Martins: 0.677206552028656 Bioavailability Ma: 0.8793793320655823 Carcinogens Lagunin: 0.5595412313938141 ClinTox: 0.03493989268317819 Top Similarities: [ { "cid": 5460224, "canonical_smiles": "C1CCNC(C1)C(=O)[O-]", "iupac_name": "(2S)-piperidine-2-carboxylate", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 5460453, "canonical_smiles": "C1CCNC(C1)C(=O)[O-]", "iupac_name": "(2R)-piperidine-2-carboxylate", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 5461049, "canonical_smiles": "C1CCNC(C1)C(=O)[O-]", "iupac_name": "piperidine-2-carboxylate", "tanimoto_similarity": 0.1388888888888889 } ]
75	C5H16N6O	-1.3	-3.5989	4.546284547833176	Moderate	0.11627906976744186	False	False
AI Model: v2 @ 0.4 SMILES: CNNNC[C@@H1]=NNCC[NH1]O FDA Approved: False Molecular Formula: C5H16N6O Molecular Weight: 176.22400000000002 DiffDock Confidence: -1.3 GNINA Minimized Affinity: -3.5989 GNINA Scored Affinity: 0.15799 Adjusted Dock Score: 0.7122227272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.546284547833176 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11627906976744186 Overall Score: 0.6015803099072073 Epoxide Ring Present: False PAINS: False logP: -2.2307999999999977 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.1423823013610916 TPSA: 92.74 AMES: 0.9956196188926697 BBB Martins: 0.33486919552087785 Bioavailability Ma: 0.9713045597076416 Carcinogens Lagunin: 0.9903259873390198 ClinTox: 0.11718562468886376 Top Similarities: [ { "cid": 87358769, "canonical_smiles": "CNC.CN(C)O.C1=NNN=N1", "iupac_name": "N,N-dimethylhydroxylamine;N-methylmethanamine;2H-tetrazole", "tanimoto_similarity": 0.11627906976744186 }, { "cid": 163811901, "canonical_smiles": "C(CCN(N)NN)CC=[N+](N)[O-]", "iupac_name": "N-amino-5-[amino(hydrazinyl)amino]pentan-1-imine oxide", "tanimoto_similarity": 0.08333333333333333 }, { "cid": 121298786, "canonical_smiles": "CC(C)(C(CON)N=NN)NN", "iupac_name": "O-[2-(aminodiazenyl)-3-hydrazinyl-3-methylbutyl]hydroxylamine", "tanimoto_similarity": 0.08163265306122448 } ]
76	C4H12N4O	-0.95	-2.98423	4.281940622610172	Moderate	0.12121212121212122	False	False
AI Model: v4 @ 0.7 SMILES: CNCNNCNC=O FDA Approved: False Molecular Formula: C4H12N4O Molecular Weight: 132.167 DiffDock Confidence: -0.95 GNINA Minimized Affinity: -2.98423 GNINA Scored Affinity: 0.00893 Adjusted Dock Score: 0.7017831818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.281940622610172 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12121212121212122 Overall Score: 0.6014088725278548 Epoxide Ring Present: False PAINS: False logP: -2.038999999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.14545774573760387 TPSA: 65.19 AMES: 0.9779424071311951 BBB Martins: 0.5178367286920548 Bioavailability Ma: 0.9159238696098327 Carcinogens Lagunin: 0.9718290567398071 ClinTox: 0.016834447812289 Top Similarities: [ { "cid": 129729639, "canonical_smiles": "CCCC(=O)NN(N)N", "iupac_name": "N',N'-diaminobutanehydrazide", "tanimoto_similarity": 0.12121212121212122 }, { "cid": 421701, "canonical_smiles": "CN=C(NCCO)NN", "iupac_name": "1-amino-3-(2-hydroxyethyl)-2-methylguanidine", "tanimoto_similarity": 0.08571428571428572 }, { "cid": 657086, "canonical_smiles": "C(CN)CN=C(N)NO", "iupac_name": "2-(3-aminopropyl)-1-hydroxyguanidine", "tanimoto_similarity": 0.05714285714285714 } ]
77	C10H19N8O4	-0.56	-4.87846	6.582928315593521	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: N1CNNN(NCC[NH1]1)[C@H1]OO[C@@H1](C=NOC2=C[NH1]C=C)O2 FDA Approved: False Molecular Formula: C10H19N8O4 Molecular Weight: 315.3140000000001 DiffDock Confidence: -0.56 GNINA Minimized Affinity: -4.87846 GNINA Scored Affinity: 0.98442 Adjusted Dock Score: 0.8073845454545454 Good Docking Quality: True Synthesis Accessibility Score: 6.582928315593521 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.6007348808655986 Epoxide Ring Present: False PAINS: False logP: -2.174309999999995 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.23675506063942897 TPSA: 124.70000000000002 AMES: 0.9965405225753784 BBB Martins: 0.3135088376700878 Bioavailability Ma: 0.9143531918525696 Carcinogens Lagunin: 0.8118411123752594 ClinTox: 0.31666911244392393 Top Similarities: []
78	C10H14N4O	-1.13	-4.37964	5.090350322102524	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N12N(NN3CCC3C)C=C1CC=C2C=O FDA Approved: False Molecular Formula: C10H14N4O Molecular Weight: 206.24899999999997 DiffDock Confidence: -1.13 GNINA Minimized Affinity: -4.37964 GNINA Scored Affinity: 16.56565 Adjusted Dock Score: 0.7562109090909092 Good Docking Quality: False Synthesis Accessibility Score: 5.090350322102524 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6006404170845905 Epoxide Ring Present: False PAINS: False logP: 0.4381999999999995 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.7295568769447562 TPSA: 42.2 AMES: 0.936681866645813 BBB Martins: 0.8488186478614808 Bioavailability Ma: 0.8442764043807983 Carcinogens Lagunin: 0.5380147248506546 ClinTox: 0.14621293246746064 Top Similarities: []
79	CH7N4O-	-0.31	-3.21419	5.4005705482861615	Moderate	0.09090909090909091	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)NC[O-1] FDA Approved: False Molecular Formula: CH7N4O- Molecular Weight: 91.094 DiffDock Confidence: -0.31 GNINA Minimized Affinity: -3.21419 GNINA Scored Affinity: 0.13062 Adjusted Dock Score: 0.7442359090909092 Good Docking Quality: False Synthesis Accessibility Score: 5.4005705482861615 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09090909090909091 Overall Score: 0.5995992479168732 Epoxide Ring Present: False PAINS: False logP: -3.1418 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.18964873562173684 TPSA: 90.37 AMES: 0.9981758236885071 BBB Martins: 0.4234560579061508 Bioavailability Ma: 0.9333703994750977 Carcinogens Lagunin: 0.982879388332367 ClinTox: 0.06793092073024098 Top Similarities: [ { "cid": 148547922, "canonical_smiles": "C(=N)(N)[NH+](N)O", "iupac_name": "amino-carbamimidoyl-hydroxyazanium", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 5249289, "canonical_smiles": "C(=O)(N[NH3+])NN", "iupac_name": "(hydrazinecarbonylamino)azanium", "tanimoto_similarity": 0.08 }, { "cid": 20440089, "canonical_smiles": "C(=NN)(N)N.[OH-]", "iupac_name": "2-aminoguanidine;hydroxide", "tanimoto_similarity": 0.047619047619047616 } ]
80	C6H13N5	-1.32	-3.92455	4.871229281342463	Moderate	0.09090909090909091	False	False
AI Model: v2 @ 0.4 SMILES: C1NN=CNC=NCCC[NH1]1 FDA Approved: False Molecular Formula: C6H13N5 Molecular Weight: 155.205 DiffDock Confidence: -1.32 GNINA Minimized Affinity: -3.92455 GNINA Scored Affinity: -1.24328 Adjusted Dock Score: 0.7260249999999999 Good Docking Quality: False Synthesis Accessibility Score: 4.871229281342463 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09090909090909091 Overall Score: 0.5995252962731978 Epoxide Ring Present: False PAINS: False logP: -0.9119999999999997 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.42413028132861286 TPSA: 60.81 AMES: 0.7317456364631653 BBB Martins: 0.42881823778152467 Bioavailability Ma: 0.9472334980964661 Carcinogens Lagunin: 0.3205829650163651 ClinTox: 0.045430869911797345 Top Similarities: [ { "cid": 19938450, "canonical_smiles": "CC(C)CC(C1=NNN=N1)N", "iupac_name": "3-methyl-1-(2H-tetrazol-5-yl)butan-1-amine", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 10241030, "canonical_smiles": "CC(C)C(CN)C1=NNN=N1", "iupac_name": "3-methyl-2-(2H-tetrazol-5-yl)butan-1-amine", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 24812808, "canonical_smiles": "CC1N=C(NC(=N1)N(C)C)N", "iupac_name": "(4R)-6-N,6-N,4-trimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine", "tanimoto_similarity": 0.044444444444444446 } ]
81	C3H9N4	-0.98	-3.11452	4.8675272302487755	Moderate	0.1724137931034483	False	False
AI Model: v2 @ 0.7 SMILES: NNN=[C@H1]CC[NH1] FDA Approved: False Molecular Formula: C3H9N4 Molecular Weight: 101.13300000000001 DiffDock Confidence: -0.98 GNINA Minimized Affinity: -3.11452 GNINA Scored Affinity: 2.52609 Adjusted Dock Score: 0.7062054545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.8675272302487755 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1724137931034483 Overall Score: 0.5989505648589788 Epoxide Ring Present: False PAINS: False logP: -0.8915 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2746919789594569 TPSA: 74.21 AMES: 0.9935436964035034 BBB Martins: 0.4542882859706879 Bioavailability Ma: 0.9650862812995911 Carcinogens Lagunin: 0.9844526410102844 ClinTox: 0.1335519372485578 Top Similarities: [ { "cid": 89724188, "canonical_smiles": "C(CN)CN=[N+]=N", "iupac_name": "3-aminopropylimino(imino)azanium", "tanimoto_similarity": 0.1724137931034483 }, { "cid": 40507334, "canonical_smiles": "C(C[NH3+])CN=[N+]=[N-]", "iupac_name": "3-azidopropylazanium", "tanimoto_similarity": 0.0967741935483871 }, { "cid": 7005144, "canonical_smiles": "C1C[NH+]=C(N1)NN", "iupac_name": "4,5-dihydro-1H-imidazol-3-ium-2-ylhydrazine", "tanimoto_similarity": 0.08823529411764706 } ]
82	C7H20N10O2	-1.54	-5.35267	5.914296714322511	Moderate	0.0	False	True
AI Model: v4 @ 0.7 SMILES: CNN=NNNNN(NC(N=O)C)[C@@H1](N)C(C)C=O FDA Approved: False Molecular Formula: C7H20N10O2 Molecular Weight: 276.305 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -5.35267 GNINA Scored Affinity: 5.06758 Adjusted Dock Score: 0.7799395454545455 Good Docking Quality: True Synthesis Accessibility Score: 5.914296714322511 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5977541108938432 Epoxide Ring Present: False PAINS: True logP: -1.9593999999999971 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.06280935574382437 TPSA: 160.63 AMES: 0.9997194409370422 BBB Martins: 0.14645682331174611 Bioavailability Ma: 0.9712505221366883 Carcinogens Lagunin: 0.9947661519050598 ClinTox: 0.22668856307864188 Top Similarities: []
83	C3H12N8O	-0.89	-3.88908	4.943502194892001	Moderate	0.0	False	True
AI Model: v4 @ 1.0 SMILES: CNN=NNNNCCNN=O FDA Approved: False Molecular Formula: C3H12N8O Molecular Weight: 176.184 DiffDock Confidence: -0.89 GNINA Minimized Affinity: -3.88908 GNINA Scored Affinity: -2.19197 Adjusted Dock Score: 0.7459127272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.943502194892001 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5972098906185617 Epoxide Ring Present: False PAINS: True logP: -1.6421999999999994 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.13104478771839434 TPSA: 114.30000000000001 AMES: 0.9999611377716064 BBB Martins: 0.45517928451299666 Bioavailability Ma: 0.9862829804420471 Carcinogens Lagunin: 0.9968821048736572 ClinTox: 0.10345749841071665 Top Similarities: []
84	C7H14N4O2	-1.05	-3.921	5.464653792055444	Moderate	0.1016949152542373	False	False
AI Model: v1 @ 0.7 SMILES: N1N(C)NCOCC=[C@H1]C1NC=O FDA Approved: False Molecular Formula: C7H14N4O2 Molecular Weight: 186.21500000000003 DiffDock Confidence: -1.05 GNINA Minimized Affinity: -3.921 GNINA Scored Affinity: -1.65013 Adjusted Dock Score: 0.7393636363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.464653792055444 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1016949152542373 Overall Score: 0.596626072212156 Epoxide Ring Present: False PAINS: False logP: -1.4565999999999988 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3633098900904919 TPSA: 65.63 AMES: 0.9490930795669555 BBB Martins: 0.6140157073736191 Bioavailability Ma: 0.9536147832870483 Carcinogens Lagunin: 0.8178928017616272 ClinTox: 0.08732059653848409 Top Similarities: [ { "cid": 155925, "canonical_smiles": "C1CN=C(NC1CC(C(=O)O)N)N", "iupac_name": "2-amino-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)propanoic acid", "tanimoto_similarity": 0.1016949152542373 }, { "cid": 163020400, "canonical_smiles": "C1C(OC(=O)C1N)CCN=C(N)N", "iupac_name": "2-[2-[(2S,4R)-4-amino-5-oxooxolan-2-yl]ethyl]guanidine", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 3082328, "canonical_smiles": "C1CN(CCC1(C(=O)O)N)C(=N)N", "iupac_name": "4-amino-1-carbamimidoylpiperidine-4-carboxylic acid", "tanimoto_similarity": 0.05454545454545454 } ]
85	C7H13N2O3-	-2.23	-3.71038	3.84658723448476	Easy	0.1590909090909091	False	False
AI Model: v3 @ 1.0 SMILES: NCC=C(N)CCCC(O[O-1])=O FDA Approved: False Molecular Formula: C7H13N2O3- Molecular Weight: 173.192 DiffDock Confidence: -2.23 GNINA Minimized Affinity: -3.71038 GNINA Scored Affinity: -2.31898 Adjusted Dock Score: 0.67079 Good Docking Quality: False Synthesis Accessibility Score: 3.84658723448476 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.1590909090909091 Overall Score: 0.596619642263975 Epoxide Ring Present: False PAINS: False logP: -1.2235 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4003898405208314 TPSA: 101.4 AMES: 0.5819524258375168 BBB Martins: 0.9032410979270935 Bioavailability Ma: 0.8950103402137757 Carcinogens Lagunin: 0.5972706317901612 ClinTox: 0.07787673156708479 Top Similarities: [ { "cid": 17820874, "canonical_smiles": "C1CNCCC1(CNC(=O)[O-])O", "iupac_name": "N-[(4-hydroxypiperidin-4-yl)methyl]carbamate", "tanimoto_similarity": 0.1590909090909091 }, { "cid": 154585674, "canonical_smiles": "CC(C(=O)OC=[NH+]C)NC(=O)C", "iupac_name": "2-acetamidopropanoyloxymethylidene(methyl)azanium", "tanimoto_similarity": 0.15555555555555556 }, { "cid": 18469449, "canonical_smiles": "C[N+](C)(CC(CC(=O)O)O)C#N", "iupac_name": "(3-carboxy-2-hydroxypropyl)-cyano-dimethylazanium", "tanimoto_similarity": 0.0851063829787234 } ]
86	C7H10N4O	-0.34	-3.71701	5.545945893291803	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: NC1[C@@H1][C@H1]N=NNC(=O)CC=[C@@H1]1 FDA Approved: False Molecular Formula: C7H10N4O Molecular Weight: 166.184 DiffDock Confidence: -0.34 GNINA Minimized Affinity: -3.71701 GNINA Scored Affinity: -1.97519 Adjusted Dock Score: 0.7655913636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.545945893291803 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5966133665127075 Epoxide Ring Present: False PAINS: False logP: 0.12308000000000013 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5011700436335084 TPSA: 79.84 AMES: 0.9094520449638367 BBB Martins: 0.6800554811954498 Bioavailability Ma: 0.9512402772903442 Carcinogens Lagunin: 0.5138603180646897 ClinTox: 0.13481150157749652 Top Similarities: []
87	C19H38N4O	-2.36	-5.08423	5.21434372365472	Moderate	0.11864406779661017	True	False
AI Model: v1 @ 0.4 SMILES: NN(N)NC1CCC[C@H1]1CCC2C3OC3C(C)CCCCC2(C)C FDA Approved: False Molecular Formula: C19H38N4O Molecular Weight: 338.5400000000002 DiffDock Confidence: -2.36 GNINA Minimized Affinity: -5.08423 GNINA Scored Affinity: 4.37127 Adjusted Dock Score: 0.7267377272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.21434372365472 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11864406779661017 Overall Score: 0.5965240501488815 Epoxide Ring Present: True PAINS: False logP: 3.1092000000000004 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.40764686855766075 TPSA: 79.84 AMES: 0.8190423130989075 BBB Martins: 0.8569682717323304 Bioavailability Ma: 0.9394234895706177 Carcinogens Lagunin: 0.5708722829818725 ClinTox: 0.5157202422618866 Top Similarities: [ { "cid": 118165, "canonical_smiles": "CC1(CC(CC(N1)(C)C)NC(=O)NC2CC(NC(C2)(C)C)(C)C)C", "iupac_name": "1,3-bis(2,2,6,6-tetramethylpiperidin-4-yl)urea", "tanimoto_similarity": 0.11864406779661017 }, { "cid": 75386858, "canonical_smiles": "CC(C)CNC(=O)C(C)N1CCN(CC1)C2CCN(CC2)C(C)C", "iupac_name": "N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]propanamide", "tanimoto_similarity": 0.08108108108108109 }, { "cid": 60168615, "canonical_smiles": "CC(=CCCC(=CC(=O)NCCCN(CCCN)CCCN)C)C", "iupac_name": "(2E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3,7-dimethylocta-2,6-dienamide", "tanimoto_similarity": 0.06493506493506493 } ]
88	C18H28N7O	-1.86	-5.32746	6.21784395700584	Difficult	0.11	False	False
AI Model: v1 @ 1.0 SMILES: N1N(N)COC[C@H1][C@H1]1CCCC(C2)C2=NN(C=C)C[NH1]C3C4C3=CC4=N FDA Approved: False Molecular Formula: C18H28N7O Molecular Weight: 358.47 DiffDock Confidence: -1.86 GNINA Minimized Affinity: -5.32746 GNINA Scored Affinity: 7.73649 Adjusted Dock Score: 0.7627936363636363 Good Docking Quality: False Synthesis Accessibility Score: 6.21784395700584 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.11 Overall Score: 0.5963637757029004 Epoxide Ring Present: False PAINS: False logP: 0.7242600000000012 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2752515299442512 TPSA: 102.0 AMES: 0.9238150596618653 BBB Martins: 0.5168405890464782 Bioavailability Ma: 0.7933779239654541 Carcinogens Lagunin: 0.4160564333200455 ClinTox: 0.3861626982688904 Top Similarities: [ { "cid": 91050786, "canonical_smiles": "CCN(CC)C1=CC(=C(C=C1)NC2=C([N+](=C(C)C)NC2=C)N)NC(=O)N", "iupac_name": "[2-[(3-amino-5-methylidene-2-propan-2-ylidene-1H-pyrazol-2-ium-4-yl)amino]-5-(diethylamino)phenyl]urea", "tanimoto_similarity": 0.11 }, { "cid": 59345437, "canonical_smiles": "C1CCC(C1)C2N=NN=[N+]2C(C3CCC=CO3)NCCCN4C=CN=C4", "iupac_name": "N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine", "tanimoto_similarity": 0.08411214953271028 }, { "cid": 57535257, "canonical_smiles": "CC(=O)NC1=CC(=C(C=C1)NCC(C)(C)C[N])NNC2=[N+](C=CN2C)C", "iupac_name": null, "tanimoto_similarity": 0.07920792079207921 } ]
89	C5H19N9O	-1.38	-4.24832	5.4706875968527315	Moderate	0.10416666666666667	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNNCNNN(C)N)C=O FDA Approved: False Molecular Formula: C5H19N9O Molecular Weight: 221.26900000000003 DiffDock Confidence: -1.38 GNINA Minimized Affinity: -4.24832 GNINA Scored Affinity: 1.9376 Adjusted Dock Score: 0.737741818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.4706875968527315 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10416666666666667 Overall Score: 0.5958085685547877 Epoxide Ring Present: False PAINS: False logP: -4.3935999999999975 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.06012776922666688 TPSA: 130.54 AMES: 0.9961915850639343 BBB Martins: 0.30335904788225887 Bioavailability Ma: 0.9710974335670471 Carcinogens Lagunin: 0.9855912804603577 ClinTox: 0.059736127872020005 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": 0.10416666666666667 } ]
90	C6H15N5	-1.01	-3.35918	4.906018202302191	Moderate	0.11428571428571428	False	True
AI Model: v2 @ 0.1 SMILES: CNC[C@H1]N=NNCCC[NH1] FDA Approved: False Molecular Formula: C6H15N5 Molecular Weight: 157.221 DiffDock Confidence: -1.01 GNINA Minimized Affinity: -3.35918 GNINA Scored Affinity: 1.81626 Adjusted Dock Score: 0.7158263636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.906018202302191 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11428571428571428 Overall Score: 0.5956295890108892 Epoxide Ring Present: False PAINS: True logP: -0.0026100000000001677 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.30991329719499683 TPSA: 72.58 AMES: 0.9884420990943908 BBB Martins: 0.34825103133916857 Bioavailability Ma: 0.9672957062721252 Carcinogens Lagunin: 0.9490653514862061 ClinTox: 0.0694148737937212 Top Similarities: [ { "cid": 15595708, "canonical_smiles": "CCCCN(C(=N)N)C(=N)N", "iupac_name": "1-butyl-1-carbamimidoylguanidine", "tanimoto_similarity": 0.11428571428571428 }, { "cid": 21361117, "canonical_smiles": "CCN=C(N)NC(=NCC)N", "iupac_name": "2-ethyl-1-(N'-ethylcarbamimidoyl)guanidine", "tanimoto_similarity": 0.11428571428571428 }, { "cid": 2468, "canonical_smiles": "CCCCN=C(N)N=C(N)N", "iupac_name": "2-butyl-1-(diaminomethylidene)guanidine", "tanimoto_similarity": 0.1 } ]
91	C6H13N4O	-1.29	-3.53865	4.555960634063979	Moderate	0.0851063829787234	False	False
AI Model: v2 @ 0.1 SMILES: CN1N[C@H1]N(CC[NH1]1)CC=O FDA Approved: False Molecular Formula: C6H13N4O Molecular Weight: 157.197 DiffDock Confidence: -1.29 GNINA Minimized Affinity: -3.53865 GNINA Scored Affinity: -0.47049 Adjusted Dock Score: 0.709984090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.555960634063979 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0851063829787234 Overall Score: 0.5952342691140737 Epoxide Ring Present: False PAINS: False logP: -1.438809999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4807723169041973 TPSA: 47.61 AMES: 0.9559063911437988 BBB Martins: 0.5312366247177124 Bioavailability Ma: 0.922123110294342 Carcinogens Lagunin: 0.9147431373596191 ClinTox: 0.09858822636306286 Top Similarities: [ { "cid": 59873435, "canonical_smiles": "C(CC(C=O)[NH])CN=C(N)N", "iupac_name": null, "tanimoto_similarity": 0.0851063829787234 }, { "cid": 53677588, "canonical_smiles": "CN(C)CC[N+]1=NOC(=C1)N", "iupac_name": "3-[2-(dimethylamino)ethyl]oxadiazol-3-ium-5-amine", "tanimoto_similarity": 0.08 }, { "cid": 54145697, "canonical_smiles": "CCOCC1=[N+](C=CN1N)N", "iupac_name": "2-(ethoxymethyl)imidazol-1-ium-1,3-diamine", "tanimoto_similarity": 0.08 } ]
92	C10H22N4O5	-1.74	-4.40394	4.481229655187639	Moderate	0.0	True	False
AI Model: v1 @ 0.7 SMILES: NN(N)COCCOOCCCCCC1OC1N=O FDA Approved: False Molecular Formula: C10H22N4O5 Molecular Weight: 278.30899999999997 DiffDock Confidence: -1.74 GNINA Minimized Affinity: -4.40394 GNINA Scored Affinity: 1.5372 Adjusted Dock Score: 0.7268154545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.481229655187639 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5950693864503758 Epoxide Ring Present: True PAINS: False logP: 0.009800000000000031 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.09174123008559541 TPSA: 124.93 AMES: 0.998045814037323 BBB Martins: 0.6275900214910507 Bioavailability Ma: 0.9779090881347656 Carcinogens Lagunin: 0.9723132610321045 ClinTox: 0.6938738167285919 Top Similarities: []
93	C3H10N8	-0.83	-3.64478	5.4528742817066576	Moderate	0.09523809523809523	False	True
AI Model: v2 @ 0.4 SMILES: NNNNC=NN=NCC=[NH1] FDA Approved: False Molecular Formula: C3H10N8 Molecular Weight: 158.16900000000004 DiffDock Confidence: -0.83 GNINA Minimized Affinity: -3.64478 GNINA Scored Affinity: 1.80746 Adjusted Dock Score: 0.7378081818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.4528742817066576 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09523809523809523 Overall Score: 0.5949082706518289 Epoxide Ring Present: False PAINS: True logP: -1.496029999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.08056525140321422 TPSA: 123.03999999999999 AMES: 0.9995354890823365 BBB Martins: 0.3606423303484917 Bioavailability Ma: 0.9822784185409545 Carcinogens Lagunin: 0.9841717720031739 ClinTox: 0.23636347451247275 Top Similarities: [ { "cid": 89216623, "canonical_smiles": "C=NC(=NN)NNC(=NN)N", "iupac_name": "2-amino-1-[[(E)-C-aminocarbonohydrazonoyl]amino]-3-methylideneguanidine", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 146569356, "canonical_smiles": "C=C(NN)N=NC(=NN)NN", "iupac_name": "(3Z)-1,2-diamino-3-(1-hydrazinylethenylimino)guanidine", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 24192668, "canonical_smiles": "CN=C(N)N.C1(=NNN=N1)N", "iupac_name": "2-methylguanidine;2H-tetrazol-5-amine", "tanimoto_similarity": 0.06666666666666667 } ]
94	C5H12N6	-0.76	-3.4345	5.404426142748841	Moderate	0.11428571428571428	False	True
AI Model: v2 @ 0.1 SMILES: CNC[C@H1]N=NN=NCC[NH1] FDA Approved: False Molecular Formula: C5H12N6 Molecular Weight: 156.193 DiffDock Confidence: -0.76 GNINA Minimized Affinity: -3.4345 GNINA Scored Affinity: -1.37084 Adjusted Dock Score: 0.7317500000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.404426142748841 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11428571428571428 Overall Score: 0.5949042206373274 Epoxide Ring Present: False PAINS: True logP: 0.46989 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3380429658009996 TPSA: 85.27 AMES: 0.997971487045288 BBB Martins: 0.4876468896865845 Bioavailability Ma: 0.9813784241676331 Carcinogens Lagunin: 0.9465184330940246 ClinTox: 0.08876029849052429 Top Similarities: [ { "cid": 56990882, "canonical_smiles": "CCC(C(=N)N)(C(=N)N)N=N", "iupac_name": "2-diazenyl-2-ethylpropanediimidamide", "tanimoto_similarity": 0.11428571428571428 }, { "cid": 6453411, "canonical_smiles": "CN(C)C(=N)[N+](=C)C.[N-]=[N+]=[N-]", "iupac_name": "(N,N-dimethylcarbamimidoyl)-methyl-methylideneazanium;azide", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 130705310, "canonical_smiles": "CCCC1=NN=C(N1N)NN", "iupac_name": "3-hydrazinyl-5-propyl-1,2,4-triazol-4-amine", "tanimoto_similarity": 0.06818181818181818 } ]
95	C14H25N7O3	-2.69	-5.97231	5.969353087326647	Moderate	0.11578947368421053	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)C1OCC[C@H1]1CC2C=C2C3NCCN3NC(OC4[NH1]O)=C4 FDA Approved: False Molecular Formula: C14H25N7O3 Molecular Weight: 339.40000000000003 DiffDock Confidence: -2.69 GNINA Minimized Affinity: -5.97231 GNINA Scored Affinity: -2.16211 Adjusted Dock Score: 0.7506050000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.969353087326647 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11578947368421053 Overall Score: 0.5948316024453728 Epoxide Ring Present: False PAINS: False logP: -1.7428999999999963 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.18024840836809825 TPSA: 133.3 AMES: 0.9851255297660828 BBB Martins: 0.4283662736415863 Bioavailability Ma: 0.9503965616226197 Carcinogens Lagunin: 0.6012805163860321 ClinTox: 0.6647851824760437 Top Similarities: [ { "cid": 53317625, "canonical_smiles": "CN(C1CN=C(NC1=O)NC(=O)N)C(=O)CC(CC2CCNC2)N", "iupac_name": "(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[(3R)-pyrrolidin-3-yl]butanamide", "tanimoto_similarity": 0.11578947368421053 }, { "cid": 3336368, "canonical_smiles": "C1=C(NC=N1)CC(C(=O)NCC(=O)N)NC(=O)C(CCCCN)N", "iupac_name": "2,6-diamino-N-[1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexanamide", "tanimoto_similarity": 0.09782608695652174 }, { "cid": 7408301, "canonical_smiles": "C1=C(NC=N1)CC(C(=O)NCC(=O)N)NC(=O)C(CCCCN)N", "iupac_name": "(2S)-2,6-diamino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexanamide", "tanimoto_similarity": 0.09782608695652174 } ]
96	C16H31N4O3	-2.51	-4.69132	4.60382793265059	Moderate	0.11392405063291139	False	False
AI Model: v1 @ 0.7 SMILES: NC(N)NCOCC[C@H1][C@H1](CCOCC=1CC=1NCC=O)CC FDA Approved: False Molecular Formula: C16H31N4O3 Molecular Weight: 327.44900000000007 DiffDock Confidence: -2.51 GNINA Minimized Affinity: -4.69132 GNINA Scored Affinity: 20.3748 Adjusted Dock Score: 0.7013781818181819 Good Docking Quality: False Synthesis Accessibility Score: 4.60382793265059 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11392405063291139 Overall Score: 0.5928993606067418 Epoxide Ring Present: False PAINS: False logP: 0.2246900000000014 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.182269508917015 TPSA: 111.63 AMES: 0.8883584976196289 BBB Martins: 0.4456353455781937 Bioavailability Ma: 0.8228025078773499 Carcinogens Lagunin: 0.6099238753318786 ClinTox: 0.20012383610010148 Top Similarities: [ { "cid": 145252020, "canonical_smiles": "CC.CC.CC1=C(C=CC(=C1)[N+](=O)[O-])CC(C(=O)C=[NH2+])N.CN", "iupac_name": "[3-amino-4-(2-methyl-4-nitrophenyl)-2-oxobutylidene]azanium;ethane;methanamine", "tanimoto_similarity": 0.11392405063291139 }, { "cid": 21509699, "canonical_smiles": "CCCC[N+](=C(NC(=O)NC1CCCCC1)N(C)C(=O)OC)C", "iupac_name": "butyl-[(cyclohexylcarbamoylamino)-[methoxycarbonyl(methyl)amino]methylidene]-methylazanium", "tanimoto_similarity": 0.10975609756097561 }, { "cid": 8767088, "canonical_smiles": "CC(C)(C)NC(=O)C[NH+](C)CC(=O)NC(=O)NC1CCCCC1", "iupac_name": "[2-(tert-butylamino)-2-oxoethyl]-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-methylazanium", "tanimoto_similarity": 0.09090909090909091 } ]
97	C8H16N3O2	-1.36	-3.85169	5.1344110597801365	Moderate	0.10714285714285714	False	False
AI Model: v2 @ 0.4 SMILES: CN1C[C@H1]N(CC[NH1]1)[C@H1]CO[C@@H1]O FDA Approved: False Molecular Formula: C8H16N3O2 Molecular Weight: 186.23499999999999 DiffDock Confidence: -1.36 GNINA Minimized Affinity: -3.85169 GNINA Scored Affinity: -2.50571 Adjusted Dock Score: 0.7207131818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.1344110597801365 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10714285714285714 Overall Score: 0.5926591954247993 Epoxide Ring Present: False PAINS: False logP: -0.4296299999999991 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5834231382181289 TPSA: 47.97 AMES: 0.8304503798484802 BBB Martins: 0.5625690698623658 Bioavailability Ma: 0.8965698480606079 Carcinogens Lagunin: 0.49429606795310976 ClinTox: 0.3245747685432434 Top Similarities: [ { "cid": 91523461, "canonical_smiles": "C[N+]1(CNC=C1CC(C(=O)O)N)C", "iupac_name": "(2S)-2-amino-3-(3,3-dimethyl-1,2-dihydroimidazol-3-ium-4-yl)propanoic acid", "tanimoto_similarity": 0.10714285714285714 }, { "cid": 57006028, "canonical_smiles": "CC(C)C[N+]1(CCNC1=O)C(=O)N", "iupac_name": "1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-1-carboxamide", "tanimoto_similarity": 0.10714285714285714 }, { "cid": 139245384, "canonical_smiles": "CC(=O)NC([CH]CCCN)C(=O)N", "iupac_name": null, "tanimoto_similarity": 0.09259259259259259 } ]
98	C6H15N4O	-0.99	-3.0857	4.443011750689289	Moderate	0.07317073170731707	False	False
AI Model: v1 @ 1.0 SMILES: NCCCNNCOCN=[C@H1] FDA Approved: False Molecular Formula: C6H15N4O Molecular Weight: 159.213 DiffDock Confidence: -0.99 GNINA Minimized Affinity: -3.0857 GNINA Scored Affinity: -1.4877 Adjusted Dock Score: 0.7043954545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.443011750689289 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07317073170731707 Overall Score: 0.5923212829731033 Epoxide Ring Present: False PAINS: False logP: -1.0613999999999983 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1825931625735269 TPSA: 71.67 AMES: 0.9735836029052735 BBB Martins: 0.4117272809147835 Bioavailability Ma: 0.9496390223503113 Carcinogens Lagunin: 0.9344892859458923 ClinTox: 0.1741176549345255 Top Similarities: [ { "cid": 44123554, "canonical_smiles": "C(CC[NH+]=C(N)N)CC(=O)N", "iupac_name": "(5-amino-5-oxopentyl)-(diaminomethylidene)azanium", "tanimoto_similarity": 0.07317073170731707 }, { "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": 0.06666666666666667 }, { "cid": 57945256, "canonical_smiles": "C(CC(C=O)N)C[NH+]=C(N)N", "iupac_name": "(4-amino-5-oxopentyl)-(diaminomethylidene)azanium", "tanimoto_similarity": 0.06666666666666667 } ]
99	C8H20N8O4	-2.13	-5.14144	5.763380453713671	Moderate	0.10606060606060606	False	False
AI Model: v4 @ 0.7 SMILES: CNNCC(C=O)NNOC(N1)N(N)CCC1ON=O FDA Approved: False Molecular Formula: C8H20N8O4 Molecular Weight: 292.3 DiffDock Confidence: -2.13 GNINA Minimized Affinity: -5.14144 GNINA Scored Affinity: -0.61138 Adjusted Dock Score: 0.7408381818181817 Good Docking Quality: False Synthesis Accessibility Score: 5.763380453713671 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10606060606060606 Overall Score: 0.5916010101194942 Epoxide Ring Present: False PAINS: False logP: -3.2195999999999962 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.10419077752967201 TPSA: 154.37 AMES: 0.9983674764633179 BBB Martins: 0.28482802025973797 Bioavailability Ma: 0.9571910381317139 Carcinogens Lagunin: 0.9166239023208618 ClinTox: 0.3300463199615479 Top Similarities: [ { "cid": 161906590, "canonical_smiles": "CCCON=NC(=O)NN.CCCON=NC(=O)NN", "iupac_name": "1-amino-3-propoxyiminourea", "tanimoto_similarity": 0.10606060606060606 }, { "cid": 136479249, "canonical_smiles": "C1CNCCN(CCN(CCN1)[N+](=NO)[O-])[N+](=NO)[O-]", "iupac_name": "(Z)-hydroxyimino-[4-[(Z)-hydroxyimino(oxido)azaniumyl]-1,4,7,10-tetrazacyclododec-1-yl]-oxidoazanium", "tanimoto_similarity": 0.078125 }, { "cid": 6331956, "canonical_smiles": "C(CCCN=C(N)N[N+](=O)O)CCN=C(N)N[N+](=O)O", "iupac_name": "[[N'-[6-[[amino-[[hydroxy(oxo)azaniumyl]amino]methylidene]amino]hexyl]carbamimidoyl]amino]-hydroxy-oxoazanium", "tanimoto_similarity": 0.07692307692307693 } ]
100	C15H38N10O2S	-2.01	-4.78626	4.752984119855526	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCNCNNNCNC=O)CNCCCCNCCSCC=O FDA Approved: False Molecular Formula: C15H38N10O2S Molecular Weight: 422.6040000000004 DiffDock Confidence: -2.01 GNINA Minimized Affinity: -4.78626 GNINA Scored Affinity: 5.11434 Adjusted Dock Score: 0.7306936363636365 Good Docking Quality: False Synthesis Accessibility Score: 4.752984119855526 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5915512165284632 Epoxide Ring Present: False PAINS: False logP: -3.6754999999999987 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.03224127066970462 TPSA: 154.44 AMES: 0.9603402733802795 BBB Martins: 0.20425160750746726 Bioavailability Ma: 0.7277162849903107 Carcinogens Lagunin: 0.8863751888275146 ClinTox: 0.199383844435215 Top Similarities: []
101	C2H11N7O	-0.69	-2.94331	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: -0.69 GNINA Minimized Affinity: -2.94331 GNINA Scored Affinity: -2.05186 Adjusted Dock Score: 0.7129231818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.096308927115074 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.5911209809125944 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 } ]
102	C13H23N4O5	-1.99	-4.80605	5.451592347571372	Moderate	0.09210526315789473	False	True
AI Model: v2 @ 1.0 SMILES: CNC=CN=NNCCOC[C@@H1]O[C@@H1][C@@H1]CCO[C@@H1][C@H1]OO FDA Approved: False Molecular Formula: C13H23N4O5 Molecular Weight: 315.35 DiffDock Confidence: -1.99 GNINA Minimized Affinity: -4.80605 GNINA Scored Affinity: 2.9194 Adjusted Dock Score: 0.7325931818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.451592347571372 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09210526315789473 Overall Score: 0.5910770832650275 Epoxide Ring Present: False PAINS: True logP: 1.4147500000000002 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.16121105753958828 TPSA: 105.93000000000002 AMES: 0.970220971107483 BBB Martins: 0.5837012946605682 Bioavailability Ma: 0.9046613335609436 Carcinogens Lagunin: 0.7013979911804199 ClinTox: 0.16919927000999452 Top Similarities: [ { "cid": 124219469, "canonical_smiles": "C(CCN=[N+]=N)CNC(=O)C1C2C1C(C(C(C2CO)O)O)O", "iupac_name": "imino-[4-[[(1S,2S,3R,4R,5R,6S,7S)-2,3,4-trihydroxy-5-(hydroxymethyl)bicyclo[4.1.0]heptane-7-carbonyl]amino]butylimino]azanium", "tanimoto_similarity": 0.09210526315789473 }, { "cid": 91365845, "canonical_smiles": "CC1=NN(C=N1)C2C(C(C(O2)COC(=O)C(C(C)C)[NH3+])O)O", "iupac_name": "[(2S)-1-[[(2S,3R,4S,5S)-3,4-dihydroxy-5-(3-methyl-1,2,4-triazol-1-yl)oxolan-2-yl]methoxy]-3-methyl-1-oxobutan-2-yl]azanium", "tanimoto_similarity": 0.07317073170731707 }, { "cid": 7049315, "canonical_smiles": "CC(C(=O)N)NC(=O)C1=CC(C(C(C1)O)O)NC(=O)C[NH2+]C", "iupac_name": "[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]-methylazanium", "tanimoto_similarity": 0.060240963855421686 } ]
103	C11H17N3O5	-2.04	-5.36493	5.509881658789808	Moderate	0.0	False	False
AI Model: v2 @ 0.1 SMILES: C1NC=C(NCCC=O)[C@@H1][C@H1]CO[C@@H1]1OCON=O FDA Approved: False Molecular Formula: C11H17N3O5 Molecular Weight: 271.27299999999997 DiffDock Confidence: -2.04 GNINA Minimized Affinity: -5.36493 GNINA Scored Affinity: -1.03497 Adjusted Dock Score: 0.7554968181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.509881658789808 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5908533394006306 Epoxide Ring Present: False PAINS: False logP: 0.03297999999999979 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.21120083995535666 TPSA: 98.25 AMES: 0.9852792263031006 BBB Martins: 0.7130866885185242 Bioavailability Ma: 0.93263920545578 Carcinogens Lagunin: 0.6513400077819824 ClinTox: 0.10605143643915653 Top Similarities: []
104	C2H6N5NaO2+	-0.15	-2.97178	5.095798597444745	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCC=NNN=O.[Na+1]N=O FDA Approved: False Molecular Formula: C2H6N5NaO2+ Molecular Weight: 155.093 DiffDock Confidence: -0.15 GNINA Minimized Affinity: -2.97178 GNINA Scored Affinity: -1.3495 Adjusted Dock Score: 0.7412172727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.095798597444745 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5907734806628441 Epoxide Ring Present: False PAINS: False logP: -3.576999999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.18989171688298756 TPSA: 109.27000000000001 AMES: 0.9996653437614441 BBB Martins: 0.7372893929481507 Bioavailability Ma: 0.9588544487953186 Carcinogens Lagunin: 0.9774815201759338 ClinTox: 0.10210160844726487 Top Similarities: []
105	C7H21N7O	-1.05	-3.67422	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: -1.05 GNINA Minimized Affinity: -3.67422 GNINA Scored Affinity: -1.75237 Adjusted Dock Score: 0.7281463636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.716636189723276 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5907032210364525 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: []
106	C5H19N9O	-1.7	-4.34964	5.2658894730253385	Moderate	0.08888888888888889	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNCCNNN(C)N)N=O FDA Approved: False Molecular Formula: C5H19N9O Molecular Weight: 221.26900000000003 DiffDock Confidence: -1.7 GNINA Minimized Affinity: -4.34964 GNINA Scored Affinity: 7.94293 Adjusted Dock Score: 0.7263472727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.2658894730253385 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08888888888888889 Overall Score: 0.5906615167610532 Epoxide Ring Present: False PAINS: False logP: -3.3306999999999976 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.06650234048636565 TPSA: 130.86999999999998 AMES: 0.9994448065757752 BBB Martins: 0.31032221131026744 Bioavailability Ma: 0.9796679377555847 Carcinogens Lagunin: 0.9968206882476807 ClinTox: 0.18516463292762636 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": 0.08888888888888889 } ]
107	C7H13N4O	-0.89	-3.3476	5.192245084815883	Moderate	0.09615384615384616	False	False
AI Model: v2 @ 0.7 SMILES: NNC1=NNCCCC1[C@@H1]O[C@@H1] FDA Approved: False Molecular Formula: C7H13N4O Molecular Weight: 169.208 DiffDock Confidence: -0.89 GNINA Minimized Affinity: -3.3476 GNINA Scored Affinity: -0.31522 Adjusted Dock Score: 0.7213 Good Docking Quality: False Synthesis Accessibility Score: 5.192245084815883 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09615384615384616 Overall Score: 0.5901070750382795 Epoxide Ring Present: False PAINS: False logP: -0.39022 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.38866670764130135 TPSA: 71.67 AMES: 0.9777568459510804 BBB Martins: 0.3758151143789291 Bioavailability Ma: 0.954293954372406 Carcinogens Lagunin: 0.859578275680542 ClinTox: 0.17840005457401276 Top Similarities: [ { "cid": 21819525, "canonical_smiles": "C1CCN(CC1)[N+]2=NOC(=C2)N", "iupac_name": "3-piperidin-1-yloxadiazol-3-ium-5-amine", "tanimoto_similarity": 0.09615384615384616 }, { "cid": 57097883, "canonical_smiles": "CC1C(=O)NCN1N=[N+]=C(C)C", "iupac_name": "(5-methyl-4-oxoimidazolidin-1-yl)imino-propan-2-ylideneazanium", "tanimoto_similarity": 0.07142857142857142 }, { "cid": 18721418, "canonical_smiles": "CNC(=O)C(CC1=CN=CN1)[NH3+]", "iupac_name": "[3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]azanium", "tanimoto_similarity": 0.06896551724137931 } ]
108	C7H17N3O	-2.35	-3.39516	3.1882420236421423	Easy	0.10256410256410256	False	False
AI Model: v4 @ 0.7 SMILES: CNCCCNNCCC=O FDA Approved: False Molecular Formula: C7H17N3O Molecular Weight: 159.233 DiffDock Confidence: -2.35 GNINA Minimized Affinity: -3.39516 GNINA Scored Affinity: -0.89398 Adjusted Dock Score: 0.6504618181818183 Good Docking Quality: False Synthesis Accessibility Score: 3.1882420236421423 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.10256410256410256 Overall Score: 0.5895571966774162 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 } ]
109	C5H14N4	-1.07	-2.69956	4.104201380006623	Moderate	0.0967741935483871	False	False
AI Model: v2 @ 0.7 SMILES: C1NNN(C)CCC[NH1]1 FDA Approved: False Molecular Formula: C5H14N4 Molecular Weight: 130.19500000000002 DiffDock Confidence: -1.07 GNINA Minimized Affinity: -2.69956 GNINA Scored Affinity: 3.96199 Adjusted Dock Score: 0.6828436363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.104201380006623 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0967741935483871 Overall Score: 0.5893822397795856 Epoxide Ring Present: False PAINS: False logP: -1.121799999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3882067861316211 TPSA: 39.33 AMES: 0.9635074377059937 BBB Martins: 0.5420508116483689 Bioavailability Ma: 0.9191699385643005 Carcinogens Lagunin: 0.7345991492271423 ClinTox: 0.07641292810440063 Top Similarities: [ { "cid": 15461143, "canonical_smiles": "C1N(N1CCN)CCN", "iupac_name": "2-[2-(2-aminoethyl)diaziridin-1-yl]ethanamine", "tanimoto_similarity": 0.0967741935483871 }, { "cid": 415874, "canonical_smiles": "CN(C)C(=NN)N(C)C", "iupac_name": "2-amino-1,1,3,3-tetramethylguanidine", "tanimoto_similarity": 0.030303030303030304 }, { "cid": 199, "canonical_smiles": "C(CCN=C(N)N)CN", "iupac_name": "2-(4-aminobutyl)guanidine", "tanimoto_similarity": 0.02702702702702703 } ]
110	C16H38N10O2	-2.31	-5.02673	4.758148222419628	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNCCNNCCNC=O)CNCCCCNCC=NCC=O FDA Approved: False Molecular Formula: C16H38N10O2 Molecular Weight: 402.5480000000003 DiffDock Confidence: -2.31 GNINA Minimized Affinity: -5.02673 GNINA Scored Affinity: -0.03449 Adjusted Dock Score: 0.7266240909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.758148222419628 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5887912541482506 Epoxide Ring Present: False PAINS: False logP: -3.7999999999999963 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.027316287905839978 TPSA: 154.76999999999998 AMES: 0.9384326100349426 BBB Martins: 0.16419206149876117 Bioavailability Ma: 0.6230272829532624 Carcinogens Lagunin: 0.7893178164958954 ClinTox: 0.174232504889369 Top Similarities: []
111	C5H17N9O	-1.93	-4.503	4.64389905286985	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNNC(NC=NNNNNNCC)=O FDA Approved: False Molecular Formula: C5H17N9O Molecular Weight: 219.25300000000004 DiffDock Confidence: -1.93 GNINA Minimized Affinity: -4.503 GNINA Scored Affinity: 23.40472 Adjusted Dock Score: 0.7218181818181819 Good Docking Quality: False Synthesis Accessibility Score: 4.64389905286985 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5882062836735994 Epoxide Ring Present: False PAINS: False logP: -3.008799999999998 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.0945457248593475 TPSA: 125.66999999999999 AMES: 0.9927936553955078 BBB Martins: 0.6875819802284241 Bioavailability Ma: 0.9856680035591125 Carcinogens Lagunin: 0.9596985340118408 ClinTox: 0.18489894070662558 Top Similarities: []
112	C5H13N6	-0.62	-3.28411	5.37129859952428	Moderate	0.06382978723404255	False	False
AI Model: v2 @ 0.7 SMILES: NNN[C@H1]NC1C=NCC[NH1]1 FDA Approved: False Molecular Formula: C5H13N6 Molecular Weight: 157.201 DiffDock Confidence: -0.62 GNINA Minimized Affinity: -3.28411 GNINA Scored Affinity: -1.52894 Adjusted Dock Score: 0.7319140909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.37129859952428 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06382978723404255 Overall Score: 0.5881786582976981 Epoxide Ring Present: False PAINS: False logP: -2.3367099999999983 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1793324605606779 TPSA: 86.5 AMES: 0.9945654153823853 BBB Martins: 0.16625596331432463 Bioavailability Ma: 0.9741210699081421 Carcinogens Lagunin: 0.9749361395835876 ClinTox: 0.09050690443837084 Top Similarities: [ { "cid": 163525704, "canonical_smiles": "C[N+](C1=C(C(=CN1)N)N)(N)N", "iupac_name": "diamino-(3,4-diamino-1H-pyrrol-2-yl)-methylazanium", "tanimoto_similarity": 0.06382978723404255 }, { "cid": 22500837, "canonical_smiles": "CNC(=NC)N(C)C.[N-]=[N+]=[N-]", "iupac_name": "1,1,2,3-tetramethylguanidine;azide", "tanimoto_similarity": 0.020833333333333332 }, { "cid": 140580359, "canonical_smiles": "CN(C)C(=[N+](C)C)NN=[N+]=[N-]", "iupac_name": "[(2-diazohydrazinyl)-(dimethylamino)methylidene]-dimethylazanium", "tanimoto_similarity": 0.0196078431372549 } ]
113	C13H25N7O8	-1.84	-5.39555	5.963504878601604	Moderate	0.0	False	True
AI Model: v2 @ 0.4 SMILES: NNN=NN(CC=O)C(C)O[C@@H1](ON=O)C(=O)CCC(OON1C)(O)C[C@@H1]1C FDA Approved: False Molecular Formula: C13H25N7O8 Molecular Weight: 407.38400000000024 DiffDock Confidence: -1.84 GNINA Minimized Affinity: -5.39555 GNINA Scored Affinity: -0.81029 Adjusted Dock Score: 0.7668886363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.963504878601604 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5881775052229947 Epoxide Ring Present: False PAINS: True logP: -0.7553999999999987 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.06588229970022902 TPSA: 189.96999999999997 AMES: 0.998315155506134 BBB Martins: 0.3060074746608734 Bioavailability Ma: 0.9700640797615051 Carcinogens Lagunin: 0.831849730014801 ClinTox: 0.8753495216369629 Top Similarities: []
114	C13H29N7O3	-1.97	-4.28515	5.4694001095122955	Moderate	0.1728395061728395	False	False
AI Model: v1 @ 1.0 SMILES: C1NNCN(O)CCC[C@@H1](OCCCN2C(=O)C2C)N[NH1][C@H1]1N FDA Approved: False Molecular Formula: C13H29N7O3 Molecular Weight: 331.42099999999994 DiffDock Confidence: -1.97 GNINA Minimized Affinity: -4.28515 GNINA Scored Affinity: 4.27702 Adjusted Dock Score: 0.7099159090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.4694001095122955 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1728395061728395 Overall Score: 0.5880512644014102 Epoxide Ring Present: False PAINS: False logP: -2.134399999999996 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.24717345819426487 TPSA: 126.92 AMES: 0.9883489370346069 BBB Martins: 0.15116051509976386 Bioavailability Ma: 0.9437296032905579 Carcinogens Lagunin: 0.5723855033516884 ClinTox: 0.4919634610414505 Top Similarities: [ { "cid": 130227812, "canonical_smiles": "CN1CNC(C2C1N(CN2)C3C(C(C(O3)CNCCN)O)O)N", "iupac_name": "(2R,3S,4R,5R)-2-[(2-aminoethylamino)methyl]-5-(6-amino-3-methyl-2,4,5,6,7,8-hexahydro-1H-purin-9-yl)oxolane-3,4-diol", "tanimoto_similarity": 0.1728395061728395 }, { "cid": 130228114, "canonical_smiles": "CNCCNCC1C(C(C(O1)N2CNC3C2NCNC3N)O)O", "iupac_name": "(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[2-(methylamino)ethylamino]methyl]oxolane-3,4-diol", "tanimoto_similarity": 0.14457831325301204 }, { "cid": 19821579, "canonical_smiles": "CC(=O)N(CCCCN(CCCN(C(=O)C)N)N(C(=O)C)N)N", "iupac_name": "N-[4-[acetyl(amino)amino]butyl-[3-[acetyl(amino)amino]propyl]amino]-N-aminoacetamide", "tanimoto_similarity": 0.10606060606060606 } ]
115	C11H18N4O2	-2.2	-4.79497	4.6533130327289935	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NC1CCCC1CCC#CC(=O)C=O FDA Approved: False Molecular Formula: C11H18N4O2 Molecular Weight: 238.29099999999997 DiffDock Confidence: -2.2 GNINA Minimized Affinity: -4.79497 GNINA Scored Affinity: 9.21843 Adjusted Dock Score: 0.7215895454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.6533130327289935 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5878484704848103 Epoxide Ring Present: False PAINS: False logP: -0.7393000000000007 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.14557214215156833 TPSA: 101.44999999999999 AMES: 0.9825715184211731 BBB Martins: 0.5631525218486786 Bioavailability Ma: 0.9413518786430359 Carcinogens Lagunin: 0.9563468337059021 ClinTox: 0.46929707676172255 Top Similarities: []
116	C17H35N5O3	-2.93	-5.8737	5.936739709447526	Moderate	0.13414634146341464	False	False
AI Model: v1 @ 1.0 SMILES: N1N(C)NC2CCN[C@H1]2CCN(CCCCCCOCOCC13)CO3 FDA Approved: False Molecular Formula: C17H35N5O3 Molecular Weight: 357.4990000000001 DiffDock Confidence: -2.93 GNINA Minimized Affinity: -5.8737 GNINA Scored Affinity: 74.23627 Adjusted Dock Score: 0.7341227272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.936739709447526 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13414634146341464 Overall Score: 0.5875963970701733 Epoxide Ring Present: False PAINS: False logP: 0.22850000000000237 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5691965111914447 TPSA: 70.26 AMES: 0.7538963079452514 BBB Martins: 0.4743474185466766 Bioavailability Ma: 0.8616513609886169 Carcinogens Lagunin: 0.2283003643155098 ClinTox: 0.40873126685619354 Top Similarities: [ { "cid": 59859786, "canonical_smiles": "CNCCCC(C(=O)N(CCNC)CCO)NC(=O)C1CCCNC1", "iupac_name": "N-[(2S)-1-[2-hydroxyethyl-[2-(methylamino)ethyl]amino]-5-(methylamino)-1-oxopentan-2-yl]piperidine-3-carboxamide", "tanimoto_similarity": 0.13414634146341464 }, { "cid": 72200764, "canonical_smiles": "CC(C)CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])[NH3+]", "iupac_name": "[(2S)-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-azaniumyl-1-oxohexan-2-yl]azanium", "tanimoto_similarity": 0.09411764705882353 }, { "cid": 59630569, "canonical_smiles": "CC(=O)CCCCCNC(CCC(=O)NCCN)CC(=O)NCCN", "iupac_name": "N,N'-bis(2-aminoethyl)-3-(6-oxoheptylamino)hexanediamide", "tanimoto_similarity": 0.038461538461538464 } ]
117	C18H38N6O	-2.93	-4.50551	4.326076982148179	Moderate	0.15873015873015872	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)NCC1CC[C@H1]1CCN(O)CCCCCCCC[NH1]C2C=C2 FDA Approved: False Molecular Formula: C18H38N6O Molecular Weight: 354.5430000000001 DiffDock Confidence: -2.93 GNINA Minimized Affinity: -4.50551 GNINA Scored Affinity: -0.95579 Adjusted Dock Score: 0.6719322727272729 Good Docking Quality: False Synthesis Accessibility Score: 4.326076982148179 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15873015873015872 Overall Score: 0.5866526792567361 Epoxide Ring Present: False PAINS: False logP: 1.5165000000000002 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.12388692255511477 TPSA: 102.81 AMES: 0.9130220651626587 BBB Martins: 0.6993671715259552 Bioavailability Ma: 0.8846863865852356 Carcinogens Lagunin: 0.817786979675293 ClinTox: 0.6058049976825715 Top Similarities: [ { "cid": 67842774, "canonical_smiles": "CN(C)CC1=CC(=C(C=C1)O)CN(C)C.C(CNCCNCCN)N", "iupac_name": "N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;2,4-bis[(dimethylamino)methyl]phenol", "tanimoto_similarity": 0.15873015873015872 }, { "cid": 140823688, "canonical_smiles": "CNC1CCNC(N1)NC2CCC(C(C2)CNCC3CCCN3)OC", "iupac_name": "2-N-[4-methoxy-3-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]cyclohexyl]-4-N-methyl-1,3-diazinane-2,4-diamine", "tanimoto_similarity": 0.08536585365853659 }, { "cid": 90210444, "canonical_smiles": "CC(CN)CN1CC(CC1CNCC2CNC2)NC(=O)NC(C)(C)C", "iupac_name": "1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea", "tanimoto_similarity": 0.08433734939759036 } ]
118	C9H18N4O2	-1.32	-3.60717	4.419411328903562	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)NCC1CC[C@H1]1CCC(=O)C=O FDA Approved: False Molecular Formula: C9H18N4O2 Molecular Weight: 214.26899999999998 DiffDock Confidence: -1.32 GNINA Minimized Affinity: -3.60717 GNINA Scored Affinity: 2.78801 Adjusted Dock Score: 0.7115986363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.419411328903562 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5865521952162845 Epoxide Ring Present: False PAINS: False logP: -0.8852000000000007 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.21994636453504887 TPSA: 101.44999999999999 AMES: 0.9903605818748474 BBB Martins: 0.6226928889751434 Bioavailability Ma: 0.9699392557144165 Carcinogens Lagunin: 0.9363857507705688 ClinTox: 0.2669851027429104 Top Similarities: []
119	C6H10N3	-1.03	-3.14357	4.6227332379947885	Moderate	0.05714285714285714	False	False
AI Model: v2 @ 1.0 SMILES: N1CC=C1C=NCC[NH1] FDA Approved: False Molecular Formula: C6H10N3 Molecular Weight: 124.167 DiffDock Confidence: -1.03 GNINA Minimized Affinity: -3.14357 GNINA Scored Affinity: -0.44838 Adjusted Dock Score: 0.7050259090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.6227332379947885 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.05714285714285714 Overall Score: 0.5863330864139686 Epoxide Ring Present: False PAINS: False logP: -0.1728 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5214615438279987 TPSA: 48.19 AMES: 0.7814440250396728 BBB Martins: 0.5879808306694031 Bioavailability Ma: 0.8651380062103271 Carcinogens Lagunin: 0.5438332557678223 ClinTox: 0.020017122803255915 Top Similarities: [ { "cid": 139243773, "canonical_smiles": "C1=C(C=C(C=C1N)N)[NH3+]", "iupac_name": "(3,5-diaminophenyl)azanium", "tanimoto_similarity": 0.05714285714285714 }, { "cid": 135830865, "canonical_smiles": "CC1=C([NH+]=CN=C1C)N", "iupac_name": "5,6-dimethylpyrimidin-3-ium-4-amine", "tanimoto_similarity": 0.05 }, { "cid": 135024568, "canonical_smiles": "CC(C)(C)C1=N[N-]N=C1", "iupac_name": "4-tert-butyl-1,3-diaza-2-azanidacyclopenta-3,5-diene", "tanimoto_similarity": 0.05 } ]
120	C15H24N4O4P	-2.49	-4.98702	5.2949940061771095	Moderate	0.10989010989010989	False	False
AI Model: v1 @ 0.1 SMILES: N=1N(N)COCC2[C@H1]C2(C(=O)CCOOCCCC[NH1]C=3CC=3)P=1 FDA Approved: False Molecular Formula: C15H24N4O4P Molecular Weight: 355.355 DiffDock Confidence: -2.49 GNINA Minimized Affinity: -4.98702 GNINA Scored Affinity: 7.68104 Adjusted Dock Score: 0.7158190909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.2949940061771095 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10989010989010989 Overall Score: 0.5863216143260455 Epoxide Ring Present: False PAINS: False logP: 1.3322899999999995 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.1896478879238727 TPSA: 98.41 AMES: 0.9435930490493775 BBB Martins: 0.6995583534240722 Bioavailability Ma: 0.9194481015205384 Carcinogens Lagunin: 0.4937367856502533 ClinTox: 0.3794794201850891 Top Similarities: [ { "cid": 142529934, "canonical_smiles": "CCOP(=O)(CCC[N+]1=NC=C(C=C1)C2=NC=CC=N2)O.COC", "iupac_name": "ethoxy-[3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]phosphinic acid;methoxymethane", "tanimoto_similarity": 0.10989010989010989 } ]
121	C18H34N4O2	-3.06	-5.11454	4.824344472194445	Moderate	0.13793103448275862	False	False
AI Model: v2 @ 0.1 SMILES: CN1C[C@H1]N(CC[NH1]1)CCCC(CNC[C@H1]C)[C@H1](CC=O)CC=O FDA Approved: False Molecular Formula: C18H34N4O2 Molecular Weight: 338.4960000000001 DiffDock Confidence: -3.06 GNINA Minimized Affinity: -5.11454 GNINA Scored Affinity: 18.61717 Adjusted Dock Score: 0.6931154545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.824344472194445 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13793103448275862 Overall Score: 0.5862292679115272 Epoxide Ring Present: False PAINS: False logP: 0.9045800000000006 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3843127819095456 TPSA: 64.68 AMES: 0.7081570982933044 BBB Martins: 0.4840934038162231 Bioavailability Ma: 0.7556718945503235 Carcinogens Lagunin: 0.676519650220871 ClinTox: 0.5076915979385376 Top Similarities: [ { "cid": 19981244, "canonical_smiles": "C1CN(CCN1)C(=O)CCCCCCCCC(=O)N2CCNCC2", "iupac_name": "1,10-di(piperazin-1-yl)decane-1,10-dione", "tanimoto_similarity": 0.13793103448275862 }, { "cid": 53506473, "canonical_smiles": "CC1CCN(CC1)CCNC(=O)C2CCN(CC2)C(=O)NC(C)C", "iupac_name": "4-N-[2-(4-methylpiperidin-1-yl)ethyl]-1-N-propan-2-ylpiperidine-1,4-dicarboxamide", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 116979, "canonical_smiles": "CC1(CN(C(=O)C(N1)(C)C)CCN2CC(NC(C2=O)(C)C)(C)C)C", "iupac_name": "3,3,5,5-tetramethyl-1-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]piperazin-2-one", "tanimoto_similarity": 0.13114754098360656 } ]
122	C16H27N3O2	-1.27	-4.72866	6.024963819274779	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NCCCN(C1=2)CCC1COC(NCC(C3)C(C)C=23)C=O FDA Approved: False Molecular Formula: C16H27N3O2 Molecular Weight: 293.411 DiffDock Confidence: -1.27 GNINA Minimized Affinity: -4.72866 GNINA Scored Affinity: -2.82951 Adjusted Dock Score: 0.7650754545454546 Good Docking Quality: False Synthesis Accessibility Score: 6.024963819274779 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5856331828039949 Epoxide Ring Present: False PAINS: False logP: 0.7120000000000004 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.7474112367819631 TPSA: 67.59 AMES: 0.5615001320838928 BBB Martins: 0.9048892021179199 Bioavailability Ma: 0.8121257901191712 Carcinogens Lagunin: 0.06268933378159999 ClinTox: 0.2862819850444794 Top Similarities: []
123	C17H41N9O2	-2.5	-4.72693	4.2454678805392865	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCCCNNNCNC=O)CNCCCCNCCCCC=O FDA Approved: False Molecular Formula: C17H41N9O2 Molecular Weight: 403.5760000000004 DiffDock Confidence: -2.5 GNINA Minimized Affinity: -4.72693 GNINA Scored Affinity: 3.24687 Adjusted Dock Score: 0.7034968181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.2454678805392865 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5851514233617533 Epoxide Ring Present: False PAINS: False logP: -2.3528999999999938 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 9.0 Lipinski: 3.0 QED: 0.037192278481814466 TPSA: 142.41 AMES: 0.9259873747825622 BBB Martins: 0.17601586878299713 Bioavailability Ma: 0.6447646200656891 Carcinogens Lagunin: 0.9000238299369812 ClinTox: 0.264338762126863 Top Similarities: []
124	C5H19N9	-1.54	-4.62344	5.513524810457651	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNNNNNCC1CNNN1C FDA Approved: False Molecular Formula: C5H19N9 Molecular Weight: 205.27000000000004 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -4.62344 GNINA Scored Affinity: 35.8556 Adjusted Dock Score: 0.7467927272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.513524810457651 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5851147213837694 Epoxide Ring Present: False PAINS: False logP: -3.9479999999999977 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.15633729826186166 TPSA: 99.47999999999999 AMES: 0.9958089709281921 BBB Martins: 0.3079870421439409 Bioavailability Ma: 0.9803688526153564 Carcinogens Lagunin: 0.9511048436164856 ClinTox: 0.04342558889766224 Top Similarities: []
125	C5H12N3NaO3+	-0.59	-3.11435	5.932009247711811	Moderate	0.15217391304347827	False	False
AI Model: v3 @ 0.4 SMILES: NCC(=O)C(C)[O-1].[Na+1]N=CO[NH3+1] FDA Approved: False Molecular Formula: C5H12N3NaO3+ Molecular Weight: 185.159 DiffDock Confidence: -0.59 GNINA Minimized Affinity: -3.11435 GNINA Scored Affinity: 2.80222 Adjusted Dock Score: 0.7256977272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.932009247711811 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15217391304347827 Overall Score: 0.5849294041790877 Epoxide Ring Present: False PAINS: False logP: -6.080499999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.19685160768879376 TPSA: 115.38000000000001 AMES: 0.8736424088478089 BBB Martins: 0.33435837775468824 Bioavailability Ma: 0.7537772059440613 Carcinogens Lagunin: 0.48373702764511106 ClinTox: 0.006313092901837081 Top Similarities: [ { "cid": 140631540, "canonical_smiles": "CC(C)N(CCO)[N+](=N[O-])[O-].[Na+]", "iupac_name": "sodium;(Z)-[2-hydroxyethyl(propan-2-yl)amino]-oxido-oxidoiminoazanium", "tanimoto_similarity": 0.15217391304347827 }, { "cid": 161352462, "canonical_smiles": "CC(C)N(CCO)[N+](=N[O-])[O-].[Na+]", "iupac_name": "sodium;(E)-[2-hydroxyethyl(propan-2-yl)amino]-oxido-oxidoiminoazanium", "tanimoto_similarity": 0.15217391304347827 }, { "cid": 136618147, "canonical_smiles": "CC(C)N(CCO)[N+](=N[O-])[O-].[Na+]", "iupac_name": "sodium;(E)-[2-hydroxyethyl(propan-2-yl)amino]-oxido-oxidoiminoazanium", "tanimoto_similarity": 0.15217391304347827 } ]
126	C4H8N3O2	-1.0	-3.50973	5.3670558178764445	Moderate	0.07692307692307693	False	False
AI Model: v2 @ 1.0 SMILES: N=1CN[C@H1]N(O)CO[C@@H1]=1 FDA Approved: False Molecular Formula: C4H8N3O2 Molecular Weight: 130.127 DiffDock Confidence: -1.0 GNINA Minimized Affinity: -3.50973 GNINA Scored Affinity: -1.46795 Adjusted Dock Score: 0.7231695454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.3670558178764445 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07692307692307693 Overall Score: 0.5845529812422172 Epoxide Ring Present: False PAINS: False logP: -0.6400100000000002 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4576535548961439 TPSA: 57.09 AMES: 0.8100444197654724 BBB Martins: 0.4454559117555618 Bioavailability Ma: 0.9053130984306336 Carcinogens Lagunin: 0.16159954220056533 ClinTox: 0.09098085276782512 Top Similarities: [ { "cid": 15896049, "canonical_smiles": "C1CCN(C1)N(N=O)[O-]", "iupac_name": "N-oxido-N-pyrrolidin-1-ylnitrous amide", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 20606309, "canonical_smiles": "CN(CC(=O)[O-])C(=N)N", "iupac_name": "2-[carbamimidoyl(methyl)amino]acetate", "tanimoto_similarity": 0.047619047619047616 }, { "cid": 19020668, "canonical_smiles": "CC(C(=O)[O-])N=C(N)N", "iupac_name": "2-(diaminomethylideneamino)propanoate", "tanimoto_similarity": 0.023809523809523808 } ]
127	C8H17N6O4	-0.94	-5.04158	6.973289627142673	Difficult	0.0	False	False
AI Model: v2 @ 0.1 SMILES: C1NN2NN(CCC[NH1]2)[C@H1]CO[C@@H1]1OCON=O FDA Approved: False Molecular Formula: C8H17N6O4 Molecular Weight: 261.262 DiffDock Confidence: -0.94 GNINA Minimized Affinity: -5.04158 GNINA Scored Affinity: 0.58746 Adjusted Dock Score: 0.7957990909090908 Good Docking Quality: True Synthesis Accessibility Score: 6.973289627142673 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5845296395988496 Epoxide Ring Present: False PAINS: False logP: -1.3869099999999979 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.24434153534477604 TPSA: 99.69 AMES: 0.9973843455314636 BBB Martins: 0.5270719841122627 Bioavailability Ma: 0.9738499283790588 Carcinogens Lagunin: 0.6953255891799927 ClinTox: 0.1601710297167301 Top Similarities: []
128	C4H10N6O	-0.82	-2.70385	4.775873289150827	Moderate	0.10869565217391304	False	True
AI Model: v2 @ 0.1 SMILES: CNN=NN=NNCCC=O FDA Approved: False Molecular Formula: C4H10N6O Molecular Weight: 158.165 DiffDock Confidence: -0.82 GNINA Minimized Affinity: -2.70385 GNINA Scored Affinity: 4.23569 Adjusted Dock Score: 0.6955386363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.775873289150827 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10869565217391304 Overall Score: 0.5844961661479877 Epoxide Ring Present: False PAINS: True logP: 0.03379999999999983 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.24715082027741256 TPSA: 90.57 AMES: 0.999031376838684 BBB Martins: 0.844784677028656 Bioavailability Ma: 0.9784034371376038 Carcinogens Lagunin: 0.8784173250198364 ClinTox: 0.02217972478829324 Top Similarities: [ { "cid": 137332070, "canonical_smiles": "C[N+]1=C(N=NN1)CC(=O)N[NH3+]", "iupac_name": "[[2-(1-methyl-2H-tetrazol-1-ium-5-yl)acetyl]amino]azanium", "tanimoto_similarity": 0.10869565217391304 }, { "cid": 101425008, "canonical_smiles": "CC1=NNC(N(C1=O)N)NN", "iupac_name": "4-amino-3-hydrazinyl-6-methyl-2,3-dihydro-1,2,4-triazin-5-one", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 72950953, "canonical_smiles": "COCCN(C1=NNN=N1)N", "iupac_name": "1-(2-methoxyethyl)-1-(2H-tetrazol-5-yl)hydrazine", "tanimoto_similarity": 0.041666666666666664 } ]
129	C16H36N8O2	-2.91	-5.1053	5.22241798999486	Moderate	0.15384615384615385	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NCN=O)CNCN1CCCCNNCCCCC1C[C@@H1]=O FDA Approved: False Molecular Formula: C16H36N8O2 Molecular Weight: 372.5180000000002 DiffDock Confidence: -2.91 GNINA Minimized Affinity: -5.1053 GNINA Scored Affinity: 8.83902 Adjusted Dock Score: 0.7001954545454546 Good Docking Quality: False Synthesis Accessibility Score: 5.22241798999486 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15384615384615385 Overall Score: 0.584372457642694 Epoxide Ring Present: False PAINS: False logP: -0.7849999999999953 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.11992953256781566 TPSA: 121.91999999999999 AMES: 0.9889650106430053 BBB Martins: 0.19146394841372966 Bioavailability Ma: 0.8077933549880981 Carcinogens Lagunin: 0.9255773782730102 ClinTox: 0.5181056261062622 Top Similarities: [ { "cid": 159081191, "canonical_smiles": "CNNC(=O)CN1CCN(CC1)C.CNNC(=O)CN1CCN(CC1)C", "iupac_name": "N'-methyl-2-(4-methylpiperazin-1-yl)acetohydrazide", "tanimoto_similarity": 0.15384615384615385 }, { "cid": 158397719, "canonical_smiles": "CN1CCN(CC1)CC(=O)NCCN.CN1CCN(CC1)CC(=O)NN", "iupac_name": "N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;2-(4-methylpiperazin-1-yl)acetohydrazide", "tanimoto_similarity": 0.10810810810810811 }, { "cid": 91523645, "canonical_smiles": "CC(=O)C(CCCN=C(N)N)NC.CC(=O)C(CCCN=C(N)N)NC", "iupac_name": "2-[(4S)-4-(methylamino)-5-oxohexyl]guanidine", "tanimoto_similarity": 0.1 } ]
130	C9H19N4O2+	-1.69	-4.46487	5.850844965998174	Moderate	0.10344827586206896	False	False
AI Model: v1 @ 1.0 SMILES: NN(N)CCC[NH2+1][C@H1]=COC1CC1C=O FDA Approved: False Molecular Formula: C9H19N4O2+ Molecular Weight: 215.27700000000002 DiffDock Confidence: -1.69 GNINA Minimized Affinity: -4.46487 GNINA Scored Affinity: 3.47102 Adjusted Dock Score: 0.732085 Good Docking Quality: False Synthesis Accessibility Score: 5.850844965998174 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10344827586206896 Overall Score: 0.5835759365793509 Epoxide Ring Present: False PAINS: False logP: -1.935499999999997 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.143865785421497 TPSA: 98.19 AMES: 0.7878984332084655 BBB Martins: 0.2255682423710823 Bioavailability Ma: 0.6449687421321869 Carcinogens Lagunin: 0.6655066907405853 ClinTox: 0.011116712378861849 Top Similarities: [ { "cid": 91286897, "canonical_smiles": "CC(C)(C)OC(=O)N=[N+]=NCCCCN", "iupac_name": "4-aminobutylimino-[(2-methylpropan-2-yl)oxycarbonylimino]azanium", "tanimoto_similarity": 0.10344827586206896 }, { "cid": 5287706, "canonical_smiles": "C=CCNC(=[NH+]CCCC(C(=O)O)N)N", "iupac_name": "[(4S)-4-amino-4-carboxybutyl]-[amino-(prop-2-enylamino)methylidene]azanium", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 53922790, "canonical_smiles": "CC(C)(C)N(CCOC)[N+]1=NOC(=C1)N", "iupac_name": "3-N-tert-butyl-3-N-(2-methoxyethyl)oxadiazol-3-ium-3,5-diamine", "tanimoto_similarity": 0.09523809523809523 } ]
131	C5H14N7	-1.19	-3.85973	5.085322874085438	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NN1N[C@H1]N=NNCCC[NH1]C1 FDA Approved: False Molecular Formula: C5H14N7 Molecular Weight: 172.21599999999998 DiffDock Confidence: -1.19 GNINA Minimized Affinity: -3.85973 GNINA Scored Affinity: -2.11264 Adjusted Dock Score: 0.7295786363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.085322874085438 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5834411608789094 Epoxide Ring Present: False PAINS: False logP: -1.3064099999999996 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.3407147353370054 TPSA: 90.07 AMES: 0.9992051124572754 BBB Martins: 0.32416579574346543 Bioavailability Ma: 0.9727038383483887 Carcinogens Lagunin: 0.9536262154579163 ClinTox: 0.06984628809150309 Top Similarities: []
132	C14H38N10OS	-2.21	-4.7885	4.836102104848275	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNC=NNCNCNNNN(NCCC)CCCCCNCCS=O FDA Approved: False Molecular Formula: C14H38N10OS Molecular Weight: 394.5940000000003 DiffDock Confidence: -2.21 GNINA Minimized Affinity: -4.7885 GNINA Scored Affinity: 4.03807 Adjusted Dock Score: 0.7207954545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.836102104848275 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5832703320134727 Epoxide Ring Present: False PAINS: False logP: -2.3210999999999937 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 9.0 Lipinski: 3.0 QED: 0.02612509609825497 TPSA: 128.91 AMES: 0.9762252569198608 BBB Martins: 0.355572783946991 Bioavailability Ma: 0.7548851072788239 Carcinogens Lagunin: 0.9116672992706298 ClinTox: 0.2909648284316063 Top Similarities: []
133	C2H10N6O	-1.54	-2.89578	4.653568391840941	Moderate	0.2	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(N)NNC=O FDA Approved: False Molecular Formula: C2H10N6O Molecular Weight: 134.143 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -2.89578 GNINA Scored Affinity: -0.25684 Adjusted Dock Score: 0.6682627272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.653568391840941 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.2 Overall Score: 0.5831803640196963 Epoxide Ring Present: False PAINS: False logP: -3.0332999999999988 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.15587163674158602 TPSA: 94.44999999999999 AMES: 0.9955782413482666 BBB Martins: 0.520895031094551 Bioavailability Ma: 0.9778995513916016 Carcinogens Lagunin: 0.9718046903610229 ClinTox: 0.07025810926315898 Top Similarities: [ { "cid": 141399042, "canonical_smiles": "C(=O)NN.C(=NN)(N)N", "iupac_name": "2-aminoguanidine;formohydrazide", "tanimoto_similarity": 0.2 }, { "cid": 23128603, "canonical_smiles": "C(=N)(N)N.C(=O)(N)NN", "iupac_name": "aminourea;guanidine", "tanimoto_similarity": 0.1 }, { "cid": 87270498, "canonical_smiles": "C(=NN)(N)N.C(=O)(N)N", "iupac_name": "2-aminoguanidine;urea", "tanimoto_similarity": 0.06896551724137931 } ]
134	C7H14NO8-	-3.03	-4.75004	4.674655481866974	Moderate	0.15789473684210525	False	False
AI Model: v3 @ 0.4 SMILES: N1CC(=O)C(CO)(O)OCCOO[O-1].CO1 FDA Approved: False Molecular Formula: C7H14NO8- Molecular Weight: 240.18799999999993 DiffDock Confidence: -3.03 GNINA Minimized Affinity: -4.75004 GNINA Scored Affinity: 10.84003 Adjusted Dock Score: 0.6780472727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.674655481866974 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15789473684210525 Overall Score: 0.5827559270908881 Epoxide Ring Present: False PAINS: False logP: -3.372499999999998 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.15487309255763174 TPSA: 129.54000000000002 AMES: 0.935370683670044 BBB Martins: 0.6094115436077118 Bioavailability Ma: 0.964647400379181 Carcinogens Lagunin: 0.5258646249771118 ClinTox: 0.05262330658733845 Top Similarities: [ { "cid": 102137994, "canonical_smiles": "COC1C(C(C(C(O1)CO)O)O[N+](=O)O)O", "iupac_name": "[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-hydroxy-oxoazanium", "tanimoto_similarity": 0.15789473684210525 } ]
135	C19H35N4O2	-3.07	-6.29387	6.194542561342966	Difficult	0.08641975308641975	False	False
AI Model: v1 @ 1.0 SMILES: N1C(N)NNCCC[C@H1]C(CC(C)C2C[C@@H1]2C(CCCC3=O)CC1)O3 FDA Approved: False Molecular Formula: C19H35N4O2 Molecular Weight: 351.5150000000002 DiffDock Confidence: -3.07 GNINA Minimized Affinity: -6.29387 GNINA Scored Affinity: 10.92608 Adjusted Dock Score: 0.7462213636363637 Good Docking Quality: False Synthesis Accessibility Score: 6.194542561342966 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.08641975308641975 Overall Score: 0.5825725701856446 Epoxide Ring Present: False PAINS: False logP: 1.6748899999999993 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.49671424342284304 TPSA: 88.41000000000001 AMES: 0.8280227541923523 BBB Martins: 0.41078712940216067 Bioavailability Ma: 0.845351493358612 Carcinogens Lagunin: 0.2697048127651215 ClinTox: 0.6082577168941498 Top Similarities: [ { "cid": 154311923, "canonical_smiles": "C1CCC(CC1)N(C2CCCCC2)C(CCCCN=C(N)N)C(=O)[O-]", "iupac_name": "(2R)-6-(diaminomethylideneamino)-2-(dicyclohexylamino)hexanoate", "tanimoto_similarity": 0.08641975308641975 }, { "cid": 121426938, "canonical_smiles": "CN(CCCNC(=O)C=C)CC=CC[N+](C)(C)CCCNC(=O)C=C", "iupac_name": "dimethyl-[(E)-4-[methyl-[3-(prop-2-enoylamino)propyl]amino]but-2-enyl]-[3-(prop-2-enoylamino)propyl]azanium", "tanimoto_similarity": 0.07142857142857142 }, { "cid": 146459096, "canonical_smiles": "CCCCCCCOC[N+]1=CN(C=C1)COCCCC.C1=CN=CN1", "iupac_name": "1-(butoxymethyl)-3-(heptoxymethyl)imidazol-3-ium;1H-imidazole", "tanimoto_similarity": 0.06741573033707865 } ]
136	C6H11N5O	-1.07	-3.54113	5.555570932037209	Moderate	0.09803921568627451	False	False
AI Model: v2 @ 0.7 SMILES: CNC=NN(CC=[NH1])OC=C=[NH1] FDA Approved: False Molecular Formula: C6H11N5O Molecular Weight: 169.18800000000002 DiffDock Confidence: -1.07 GNINA Minimized Affinity: -3.54113 GNINA Scored Affinity: -0.57091 Adjusted Dock Score: 0.7210968181818181 Good Docking Quality: False Synthesis Accessibility Score: 5.555570932037209 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09803921568627451 Overall Score: 0.5821839045702961 Epoxide Ring Present: False PAINS: False logP: -0.20556000000000013 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.22254091892958122 TPSA: 84.56 AMES: 0.9674572348594666 BBB Martins: 0.7040157437324523 Bioavailability Ma: 0.9328693866729736 Carcinogens Lagunin: 0.46341475248336794 ClinTox: 0.12791588827967643 Top Similarities: [ { "cid": 693795, "canonical_smiles": "CCOC1=NC(=NC(=N1)NC)N", "iupac_name": "6-ethoxy-2-N-methyl-1,3,5-triazine-2,4-diamine", "tanimoto_similarity": 0.09803921568627451 }, { "cid": 6452043, "canonical_smiles": "C1=C(NC=N1)CC(C(=O)NN)N", "iupac_name": "(2S)-2-amino-3-(1H-imidazol-5-yl)propanehydrazide", "tanimoto_similarity": 0.05172413793103448 }, { "cid": 135510207, "canonical_smiles": "CC(C)NC1=NC(=O)NC(=N1)N", "iupac_name": "6-amino-4-(propan-2-ylamino)-1H-1,3,5-triazin-2-one", "tanimoto_similarity": 0.037037037037037035 } ]
137	C19H34N4O3	-2.55	-4.70629	4.982870178928858	Moderate	0.10344827586206896	False	False
AI Model: v2 @ 0.4 SMILES: CNN=CN(CC=O)CCC[C@H1]CC(CNC[C@H1]C)[C@H1](CC=O)CC=O FDA Approved: False Molecular Formula: C19H34N4O3 Molecular Weight: 366.5060000000001 DiffDock Confidence: -2.55 GNINA Minimized Affinity: -4.70629 GNINA Scored Affinity: 5.31974 Adjusted Dock Score: 0.7000586363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.982870178928858 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10344827586206896 Overall Score: 0.582047128817255 Epoxide Ring Present: False PAINS: False logP: 1.2487799999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.1175338660674658 TPSA: 90.87 AMES: 0.2683628499507904 BBB Martins: 0.34388308227062225 Bioavailability Ma: 0.5211170017719269 Carcinogens Lagunin: 0.5383077144622803 ClinTox: 0.15783709287643433 Top Similarities: [ { "cid": 10109498, "canonical_smiles": "CC(C)(C)NCC1=NOC(=N1)C(CCCC2CCCCC2)CC(=O)NO", "iupac_name": "(3R)-3-[3-[(tert-butylamino)methyl]-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide", "tanimoto_similarity": 0.10344827586206896 }, { "cid": 118263980, "canonical_smiles": "CC(C)OC(=O)C(=C(N)N1CCC(CC1)NC2CCOCC2)C=C(C)N", "iupac_name": "propan-2-yl (Z,2Z)-4-amino-2-[amino-[4-(oxan-4-ylamino)piperidin-1-yl]methylidene]pent-3-enoate", "tanimoto_similarity": 0.07228915662650602 }, { "cid": 118263730, "canonical_smiles": "CC(=CC(=C(N)N1CCC(C(C1)CO)NC2CCCCC2)C(=O)OC)N", "iupac_name": "methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]methylidene]pent-3-enoate", "tanimoto_similarity": 0.06818181818181818 } ]
138	C3H8N4O	-1.05	-2.57404	4.664991547098135	Moderate	0.14705882352941177	False	True
AI Model: v2 @ 0.4 SMILES: CNN=NNCC=O FDA Approved: False Molecular Formula: C3H8N4O Molecular Weight: 116.12399999999998 DiffDock Confidence: -1.05 GNINA Minimized Affinity: -2.57404 GNINA Scored Affinity: 4.17376 Adjusted Dock Score: 0.6781381818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.664991547098135 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14705882352941177 Overall Score: 0.5814043851090492 Epoxide Ring Present: False PAINS: True logP: -0.7235000000000003 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2202443315380783 TPSA: 65.85 AMES: 0.9981427192687988 BBB Martins: 0.7011296391487122 Bioavailability Ma: 0.9465849995613098 Carcinogens Lagunin: 0.9174676179885864 ClinTox: 0.020773208513855935 Top Similarities: [ { "cid": 176923, "canonical_smiles": "CCN=C(N)NN=O", "iupac_name": "2-ethyl-1-nitrosoguanidine", "tanimoto_similarity": 0.14705882352941177 }, { "cid": 39428, "canonical_smiles": "CN=C(N)NC(=O)N", "iupac_name": "(N'-methylcarbamimidoyl)urea", "tanimoto_similarity": 0.125 }, { "cid": 4319709, "canonical_smiles": "CC(=O)NN=C(N)N", "iupac_name": "N-(diaminomethylideneamino)acetamide", "tanimoto_similarity": 0.125 } ]
139	C15H25N4O4	-1.53	-4.04272	5.885583887900359	Moderate	0.1411764705882353	False	False
AI Model: v2 @ 0.7 SMILES: CNNN1C(CC=NO1)[C@H1]CC[C@@H1]C[C@H1]C[C@H1](C=O)OCC=O FDA Approved: False Molecular Formula: C15H25N4O4 Molecular Weight: 325.38900000000007 DiffDock Confidence: -1.53 GNINA Minimized Affinity: -4.04272 GNINA Scored Affinity: -2.58681 Adjusted Dock Score: 0.7208963636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.885583887900359 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1411764705882353 Overall Score: 0.5811905761096414 Epoxide Ring Present: False PAINS: False logP: 0.5733699999999997 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.27398178948139285 TPSA: 92.26000000000002 AMES: 0.9791447997093201 BBB Martins: 0.3336092710494995 Bioavailability Ma: 0.8796266078948974 Carcinogens Lagunin: 0.8502143859863281 ClinTox: 0.5999690353870392 Top Similarities: [ { "cid": 59862263, "canonical_smiles": "CC(C)(C)C(=O)CCCC(=O)NC1=C[N+](=NO1)N2CCOCC2", "iupac_name": "6,6-dimethyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-5-oxoheptanamide", "tanimoto_similarity": 0.1411764705882353 }, { "cid": 59017587, "canonical_smiles": "CNC(=O)CCCCCCCNC(=O)CCN1C(=O)C=C[N+]1=O", "iupac_name": "8-[3-(2,5-dioxopyrazol-2-ium-1-yl)propanoylamino]-N-methyloctanamide", "tanimoto_similarity": 0.10843373493975904 }, { "cid": 67010253, "canonical_smiles": "CCN1C2=C(C[N+](C2(C)C)(C(=O)[O-])C(C)(C)C)C(N1C(=O)[O-])N", "iupac_name": "3-amino-5-tert-butyl-1-ethyl-6,6-dimethyl-3,4-dihydropyrrolo[3,4-c]pyrazol-5-ium-2,5-dicarboxylate", "tanimoto_similarity": 0.07954545454545454 } ]
140	C17H28N4O4	-2.47	-5.43195	6.291345064319334	Difficult	0.1276595744680851	False	False
AI Model: v2 @ 0.7 SMILES: CNNCC(CC=O)CC1C=C(NN)C[C@H1]C[C@H1](C[C@@H1][C@@H1])C(=O)OO1 FDA Approved: False Molecular Formula: C17H28N4O4 Molecular Weight: 352.4350000000001 DiffDock Confidence: -2.47 GNINA Minimized Affinity: -5.43195 GNINA Scored Affinity: 1.56262 Adjusted Dock Score: 0.7370431818181817 Good Docking Quality: False Synthesis Accessibility Score: 6.291345064319334 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.1276595744680851 Overall Score: 0.5806415584782679 Epoxide Ring Present: False PAINS: False logP: 0.4160700000000015 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1934912701284118 TPSA: 114.71000000000001 AMES: 0.9759613513946533 BBB Martins: 0.32274412661790847 Bioavailability Ma: 0.8908080577850341 Carcinogens Lagunin: 0.9163304686546325 ClinTox: 0.7903112053871155 Top Similarities: [ { "cid": 71230, "canonical_smiles": "CC(C)CC(C(=O)N1CCCC1C(=O)N)NC(=O)C2CCCC(=O)N2", "iupac_name": "(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidine-2-carboxamide", "tanimoto_similarity": 0.1276595744680851 }, { "cid": 9968401, "canonical_smiles": "CC(=O)NCC1=NOC(=N1)C(CCCC2CCCCC2)CC(=O)NO", "iupac_name": "(3R)-3-[3-(acetamidomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide", "tanimoto_similarity": 0.12631578947368421 }, { "cid": 134347952, "canonical_smiles": "CC1=NC=C(C=N1)OCC(=O)C(CCCCN)NC(=O)C(C)(C)OC", "iupac_name": "N-[7-amino-1-(2-methylpyrimidin-5-yl)oxy-2-oxoheptan-3-yl]-2-methoxy-2-methylpropanamide", "tanimoto_similarity": 0.11956521739130435 } ]
141	C5H10N6O	-1.61	-4.0249	5.555864638330914	Moderate	0.10869565217391304	False	True
AI Model: v2 @ 0.7 SMILES: NNN=NC=NCCC=NO[C@H1] FDA Approved: False Molecular Formula: C5H10N6O Molecular Weight: 170.176 DiffDock Confidence: -1.61 GNINA Minimized Affinity: -4.0249 GNINA Scored Affinity: 42.45203 Adjusted Dock Score: 0.7160863636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.555864638330914 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10869565217391304 Overall Score: 0.5805190477823696 Epoxide Ring Present: False PAINS: True logP: -0.09370999999999996 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.1454190036609449 TPSA: 96.72 AMES: 0.9936981558799743 BBB Martins: 0.46262793242931366 Bioavailability Ma: 0.964709460735321 Carcinogens Lagunin: 0.9221411943435669 ClinTox: 0.09479764043353497 Top Similarities: [ { "cid": 77943, "canonical_smiles": "COCNC1=NC(=NC(=N1)N)N", "iupac_name": "2-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine", "tanimoto_similarity": 0.10869565217391304 }, { "cid": 54242347, "canonical_smiles": "CC(=NN(C(=N)N)C(=N)N)C=O", "iupac_name": "1-carbamimidoyl-1-(1-oxopropan-2-ylideneamino)guanidine", "tanimoto_similarity": 0.0851063829787234 }, { "cid": 22813086, "canonical_smiles": "CC(=NN(C(=N)N)C(=N)N)C=O", "iupac_name": "1-carbamimidoyl-1-[(E)-1-oxopropan-2-ylideneamino]guanidine", "tanimoto_similarity": 0.0851063829787234 } ]
142	C17H31N8OP	-3.29	-7.21338	6.611499488010246	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: C1NNCC(=NC[NH1]N1)CCCO[C@@H1](CCC=NPC=N[NH1]CC2)C=C=C2 FDA Approved: False Molecular Formula: C17H31N8OP Molecular Weight: 394.46400000000006 DiffDock Confidence: -3.29 GNINA Minimized Affinity: -7.21338 GNINA Scored Affinity: 0.64526 Adjusted Dock Score: 0.7770172727272728 Good Docking Quality: False Synthesis Accessibility Score: 6.611499488010246 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5803612386502774 Epoxide Ring Present: False PAINS: False logP: 0.8022000000000015 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.26836449673643825 TPSA: 106.46000000000001 AMES: 0.8615941405296326 BBB Martins: 0.1721758045256138 Bioavailability Ma: 0.8755711436271667 Carcinogens Lagunin: 0.5246788173913955 ClinTox: 0.3836600385606289 Top Similarities: []
143	C14H22N4O3	-2.96	-5.23811	4.478221930646545	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1N(N)COCC=C=C1CCNCCCOCC2C3=C2O3 FDA Approved: False Molecular Formula: C14H22N4O3 Molecular Weight: 294.35499999999996 DiffDock Confidence: -2.96 GNINA Minimized Affinity: -5.23811 GNINA Scored Affinity: 27.55974 Adjusted Dock Score: 0.7037322727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.478221930646545 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5801321565916929 Epoxide Ring Present: False PAINS: False logP: -0.0486000000000002 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.31227002390258657 TPSA: 84.31 AMES: 0.9556345105171203 BBB Martins: 0.5604699373245239 Bioavailability Ma: 0.9261245608329773 Carcinogens Lagunin: 0.5776760399341583 ClinTox: 0.29216836094856263 Top Similarities: []
144	C23H44N2O3	-2.66	-4.81334	4.368355744443438	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: CC(N)(C)OC[C@H1](OCCC)CCCCCCCC(O)CCC(C)[NH1]C=1C=C=1 FDA Approved: False Molecular Formula: C23H44N2O3 Molecular Weight: 396.6160000000001 DiffDock Confidence: -2.66 GNINA Minimized Affinity: -4.81334 GNINA Scored Affinity: -1.48409 Adjusted Dock Score: 0.6994245454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.368355744443438 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5797736046689337 Epoxide Ring Present: False PAINS: False logP: 4.395500000000004 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.17138841033001737 TPSA: 76.74000000000001 AMES: 0.49334750771522523 BBB Martins: 0.7186449050903321 Bioavailability Ma: 0.6909369468688965 Carcinogens Lagunin: 0.30474444925785066 ClinTox: 0.17446068227291106 Top Similarities: []
145	C12H22N3O2	-1.19	-4.90252	6.637910993441242	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1N(C)COCC[C@H1]C(OC2C)C=CCC21N FDA Approved: False Molecular Formula: C12H22N3O2 Molecular Weight: 240.32699999999997 DiffDock Confidence: -1.19 GNINA Minimized Affinity: -4.90252 GNINA Scored Affinity: 2.99292 Adjusted Dock Score: 0.7769781818181818 Good Docking Quality: True Synthesis Accessibility Score: 6.637910993441242 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5797489072164572 Epoxide Ring Present: False PAINS: False logP: 0.39349 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5999864996251398 TPSA: 59.75 AMES: 0.7217469811439514 BBB Martins: 0.7003583520650863 Bioavailability Ma: 0.9628884077072144 Carcinogens Lagunin: 0.321411544084549 ClinTox: 0.36339901983737943 Top Similarities: []
146	C5H12N3O2	-1.84	-3.16368	4.399628341034488	Moderate	0.15151515151515152	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)COCC[C@H1]C=O FDA Approved: False Molecular Formula: C5H12N3O2 Molecular Weight: 146.17 DiffDock Confidence: -1.84 GNINA Minimized Affinity: -3.16368 GNINA Scored Affinity: -1.88621 Adjusted Dock Score: 0.66544 Good Docking Quality: False Synthesis Accessibility Score: 4.399628341034488 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15151515151515152 Overall Score: 0.5797159762598397 Epoxide Ring Present: False PAINS: False logP: -1.1968100000000008 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.16167464350317834 TPSA: 81.58000000000001 AMES: 0.9066083073616028 BBB Martins: 0.5704126462340355 Bioavailability Ma: 0.8939135193824768 Carcinogens Lagunin: 0.9326121807098389 ClinTox: 0.08974685734137892 Top Similarities: [ { "cid": 139591975, "canonical_smiles": "C(CN(CCN)C(=O)[O-])N", "iupac_name": "N,N-bis(2-aminoethyl)carbamate", "tanimoto_similarity": 0.15151515151515152 }, { "cid": 139591973, "canonical_smiles": "C(CNCCNC(=O)[O-])N", "iupac_name": "N-[2-(2-aminoethylamino)ethyl]carbamate", "tanimoto_similarity": 0.13513513513513514 }, { "cid": 54491034, "canonical_smiles": "CCC(=O)[N+](C)(C(=O)N)N", "iupac_name": "amino-carbamoyl-methyl-propanoylazanium", "tanimoto_similarity": 0.1111111111111111 } ]
147	C3H11N5O	-1.34	-2.74103	4.57100493030248	Moderate	0.15151515151515152	False	False
AI Model: v4 @ 1.0 SMILES: CNNN(NCC)N=O FDA Approved: False Molecular Formula: C3H11N5O Molecular Weight: 133.155 DiffDock Confidence: -1.34 GNINA Minimized Affinity: -2.74103 GNINA Scored Affinity: -0.9373 Adjusted Dock Score: 0.6712286363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.57100493030248 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15151515151515152 Overall Score: 0.5796702212458036 Epoxide Ring Present: False PAINS: False logP: -0.8666999999999991 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3358986242247893 TPSA: 68.75999999999999 AMES: 0.998363196849823 BBB Martins: 0.44820222109556196 Bioavailability Ma: 0.9825756549835205 Carcinogens Lagunin: 0.9939992070198059 ClinTox: 0.1043311576358974 Top Similarities: [ { "cid": 57249370, "canonical_smiles": "CNN(C(=NO)N)NC", "iupac_name": "2-hydroxy-1,1-bis(methylamino)guanidine", "tanimoto_similarity": 0.15151515151515152 }, { "cid": 143157453, "canonical_smiles": "CC(=O)NC(=NN)N.N", "iupac_name": "N-[(E)-C-aminocarbonohydrazonoyl]acetamide;azane", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 145431608, "canonical_smiles": "C(CN(C(=O)NN)N)N", "iupac_name": "1,3-diamino-1-(2-aminoethyl)urea", "tanimoto_similarity": 0.10810810810810811 } ]
148	C9H14N3O5	-0.68	-4.43221	7.721455372052908	Difficult	0.14084507042253522	False	False
AI Model: v2 @ 1.0 SMILES: N12CNC1(NCC3CO)O[C@H1]2[C@H1][C@H1]OO[C@@H1]O3 FDA Approved: False Molecular Formula: C9H14N3O5 Molecular Weight: 244.227 DiffDock Confidence: -0.68 GNINA Minimized Affinity: -4.43221 GNINA Scored Affinity: -1.62761 Adjusted Dock Score: 0.7811004545454547 Good Docking Quality: False Synthesis Accessibility Score: 7.721455372052908 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.14084507042253522 Overall Score: 0.5794763810834168 Epoxide Ring Present: False PAINS: False logP: -1.7690299999999985 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.46739498614364045 TPSA: 84.45000000000002 AMES: 0.9370807528495788 BBB Martins: 0.5267124712467194 Bioavailability Ma: 0.932873272895813 Carcinogens Lagunin: 0.2901611987501383 ClinTox: 0.04753305595368147 Top Similarities: [ { "cid": 22792096, "canonical_smiles": "COC1=[N+](N=CC(=O)N1)C2CC(C(O2)CO)O", "iupac_name": "2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxy-4H-1,2,4-triazin-2-ium-5-one", "tanimoto_similarity": 0.14084507042253522 }, { "cid": 23277867, "canonical_smiles": "C1=C(NC(=O)[N+](=C1)C2C(C(C(O2)CO)O)O)N", "iupac_name": "6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one", "tanimoto_similarity": 0.13636363636363635 }, { "cid": 57054562, "canonical_smiles": "C1=C(NC=[N+]1C2C(C(C(O2)CO)O)O)C(=O)N", "iupac_name": "3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-3-ium-5-carboxamide", "tanimoto_similarity": 0.13432835820895522 } ]
149	C4H8N2O	-0.34	-2.33431	5.140877264730886	Moderate	0.0967741935483871	False	False
AI Model: v2 @ 1.0 SMILES: CNC=[C@H1]N(C1)O1 FDA Approved: False Molecular Formula: C4H8N2O Molecular Weight: 100.121 DiffDock Confidence: -0.34 GNINA Minimized Affinity: -2.33431 GNINA Scored Affinity: -0.08447 Adjusted Dock Score: 0.7027413636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.140877264730886 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0967741935483871 Overall Score: 0.579278520624097 Epoxide Ring Present: False PAINS: False logP: -0.11830000000000007 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.49017069597193746 TPSA: 27.57 AMES: 0.9501825332641601 BBB Martins: 0.96589595079422 Bioavailability Ma: 0.9603532195091248 Carcinogens Lagunin: 0.19979336112737656 ClinTox: 0.05960235744714737 Top Similarities: [ { "cid": 9548611, "canonical_smiles": "CC=NN(C)C=O", "iupac_name": "N-[(E)-ethylideneamino]-N-methylformamide", "tanimoto_similarity": 0.0967741935483871 }, { "cid": 13591, "canonical_smiles": "C1CCN(C1)N=O", "iupac_name": "1-nitrosopyrrolidine", "tanimoto_similarity": 0.06896551724137931 }, { "cid": 97832, "canonical_smiles": "CC1CNC(=O)N1", "iupac_name": "4-methylimidazolidin-2-one", "tanimoto_similarity": 0.058823529411764705 } ]
150	C13H26N6O2	-2.62	-4.84235	5.217290531501655	Moderate	0.1076923076923077	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)COCC=CCC1CCNC2C1CCNN2C=O FDA Approved: False Molecular Formula: C13H26N6O2 Molecular Weight: 298.39099999999996 DiffDock Confidence: -2.62 GNINA Minimized Affinity: -4.84235 GNINA Scored Affinity: 29.76603 Adjusted Dock Score: 0.7027431818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.217290531501655 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1076923076923077 Overall Score: 0.579219346968961 Epoxide Ring Present: False PAINS: False logP: -1.125299999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.11761488105757076 TPSA: 108.88 AMES: 0.8248203516006469 BBB Martins: 0.6050766706466675 Bioavailability Ma: 0.906043529510498 Carcinogens Lagunin: 0.561987829208374 ClinTox: 0.4129609286785126 Top Similarities: [ { "cid": 17865452, "canonical_smiles": "CCCCOCN(COCCCC)C1=NC(=NC(=N1)N)N", "iupac_name": "2-N,2-N-bis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine", "tanimoto_similarity": 0.1076923076923077 }, { "cid": 11347064, "canonical_smiles": "CCCCN(C1=NC(=NC(=N1)N)N(CCCC)OC)OC", "iupac_name": "2-N,4-N-dibutyl-2-N,4-N-dimethoxy-1,3,5-triazine-2,4,6-triamine", "tanimoto_similarity": 0.07575757575757576 }, { "cid": 11077383, "canonical_smiles": "CN(C)C(=NC(=O)N(C)C)N=C(N1CCOCC1)N(C)C", "iupac_name": "(3E)-3-[dimethylamino-[(E)-[dimethylamino(morpholin-4-yl)methylidene]amino]methylidene]-1,1-dimethylurea", "tanimoto_similarity": 0.07142857142857142 } ]
151	C3H8N4O5-2	-1.72	-3.17716	5.045135407561684	Moderate	0.21428571428571427	False	False
AI Model: v3 @ 1.0 SMILES: NNN=C(OC[O-1])C[O-1].ON=O FDA Approved: False Molecular Formula: C3H8N4O5-2 Molecular Weight: 180.12 DiffDock Confidence: -1.72 GNINA Minimized Affinity: -3.17716 GNINA Scored Affinity: -0.01163 Adjusted Dock Score: 0.6720527272727274 Good Docking Quality: False Synthesis Accessibility Score: 5.045135407561684 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.21428571428571427 Overall Score: 0.5790852319243148 Epoxide Ring Present: False PAINS: False logP: -3.4000999999999992 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.10193209979508182 TPSA: 155.42000000000002 AMES: 0.9938621044158935 BBB Martins: 0.6395503640174866 Bioavailability Ma: 0.9549734473228455 Carcinogens Lagunin: 0.9138596177101135 ClinTox: 0.2233163367956877 Top Similarities: [ { "cid": 77433, "canonical_smiles": "C(C(=O)NN)C(=O)NN", "iupac_name": "propanedihydrazide", "tanimoto_similarity": 0.21428571428571427 }, { "cid": 61645, "canonical_smiles": "C(NC(=O)N)NC(=O)N", "iupac_name": "(carbamoylamino)methylurea", "tanimoto_similarity": 0.20689655172413793 }, { "cid": 10219450, "canonical_smiles": "C(C(=O)O)NN=C(N)N", "iupac_name": "2-[2-(diaminomethylidene)hydrazinyl]acetic acid", "tanimoto_similarity": 0.20588235294117646 } ]
152	C4H6N2O	-0.35	-2.19258	4.6866527363216495	Moderate	0.05714285714285714	False	False
AI Model: v3 @ 1.0 SMILES: C#CNCCN=O FDA Approved: False Molecular Formula: C4H6N2O Molecular Weight: 98.105 DiffDock Confidence: -0.35 GNINA Minimized Affinity: -2.19258 GNINA Scored Affinity: -1.07389 Adjusted Dock Score: 0.6957990909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.6866527363216495 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.05714285714285714 Overall Score: 0.5789152212996344 Epoxide Ring Present: False PAINS: False logP: -0.06689999999999996 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2322369558400155 TPSA: 41.46 AMES: 0.9929219722747803 BBB Martins: 0.7667792677879334 Bioavailability Ma: 0.8998433709144592 Carcinogens Lagunin: 0.9404369473457337 ClinTox: 0.0682900607585907 Top Similarities: [ { "cid": 4913243, "canonical_smiles": "C1=C(NN=C1)CO", "iupac_name": "1H-pyrazol-5-ylmethanol", "tanimoto_similarity": 0.05714285714285714 }, { "cid": 7920, "canonical_smiles": "CC1=NNC(=O)C1", "iupac_name": "3-methyl-1,4-dihydropyrazol-5-one", "tanimoto_similarity": 0.02857142857142857 }, { "cid": 1745, "canonical_smiles": "C1=C(NC=N1)CO", "iupac_name": "1H-imidazol-5-ylmethanol", "tanimoto_similarity": 0.027777777777777776 } ]
153	C5H11N4O	-0.15	-3.35792	6.583414379745348	Difficult	0.06382978723404255	False	False
AI Model: v2 @ 0.7 SMILES: N1NC[C@H1]N(CC[NH1][C@@H1]12)O2 FDA Approved: False Molecular Formula: C5H11N4O Molecular Weight: 143.17 DiffDock Confidence: -0.15 GNINA Minimized Affinity: -3.35792 GNINA Scored Affinity: -2.6715 Adjusted Dock Score: 0.758769090909091 Good Docking Quality: False Synthesis Accessibility Score: 6.583414379745348 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.06382978723404255 Overall Score: 0.5786985020705634 Epoxide Ring Present: False PAINS: False logP: -1.6236099999999989 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.380168942329833 TPSA: 48.56 AMES: 0.9965247273445129 BBB Martins: 0.3703205943107605 Bioavailability Ma: 0.9715705394744873 Carcinogens Lagunin: 0.6709492027759552 ClinTox: 0.1331711913459003 Top Similarities: [ { "cid": 54430539, "canonical_smiles": "CC1=[N+](C=C(N1N)CO)N", "iupac_name": "(1,3-diamino-2-methylimidazol-1-ium-4-yl)methanol", "tanimoto_similarity": 0.06382978723404255 }, { "cid": 69115895, "canonical_smiles": "CN1C=C[N+](C1=O)(C)NN", "iupac_name": "1-hydrazinyl-1,3-dimethylimidazol-1-ium-2-one", "tanimoto_similarity": 0.06382978723404255 }, { "cid": 123458280, "canonical_smiles": "CN1N=C(C=[N+]1COC)N", "iupac_name": "1-(methoxymethyl)-2-methyltriazol-1-ium-4-amine", "tanimoto_similarity": 0.061224489795918366 } ]
154	C9H24N6O2	-1.98	-3.34391	4.16778773568671	Moderate	0.10344827586206896	False	False
AI Model: v4 @ 0.7 SMILES: CNCN(NCCC)NNCOCCCN=O FDA Approved: False Molecular Formula: C9H24N6O2 Molecular Weight: 248.33099999999996 DiffDock Confidence: -1.98 GNINA Minimized Affinity: -3.34391 GNINA Scored Affinity: -0.37531 Adjusted Dock Score: 0.6666322727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.16778773568671 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10344827586206896 Overall Score: 0.5784329356367774 Epoxide Ring Present: False PAINS: False logP: -0.4802999999999973 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.15141182012913273 TPSA: 90.02000000000001 AMES: 0.9971690535545349 BBB Martins: 0.44424443021416665 Bioavailability Ma: 0.972527027130127 Carcinogens Lagunin: 0.9947334170341492 ClinTox: 0.25303830951452255 Top Similarities: [ { "cid": 142314840, "canonical_smiles": "CC.CC(C(=O)O)N.CN(C)C(=N)N=C(N)N", "iupac_name": "2-aminopropanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine;ethane", "tanimoto_similarity": 0.10344827586206896 }, { "cid": 136727776, "canonical_smiles": "C(CN)CNCCCN(CCCN)[N+](=NO)[O-]", "iupac_name": "[3-aminopropyl-[3-(3-aminopropylamino)propyl]amino]-hydroxyimino-oxidoazanium", "tanimoto_similarity": 0.1016949152542373 }, { "cid": 88007111, "canonical_smiles": "C(CNCCNCCN)N.C(C(=O)N)C(=O)N", "iupac_name": "N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;propanediamide", "tanimoto_similarity": 0.1 } ]
155	C13H16NO4	-1.41	-4.48337	6.760319437582917	Difficult	0.1388888888888889	False	False
AI Model: v2 @ 0.7 SMILES: C1N2CC3(C(C)OC[C@H1][C@@H1]O[C@H1])[C@@H1]C3[C@@H1]1OC2=O FDA Approved: False Molecular Formula: C13H16NO4 Molecular Weight: 250.274 DiffDock Confidence: -1.41 GNINA Minimized Affinity: -4.48337 GNINA Scored Affinity: -0.07333 Adjusted Dock Score: 0.7469259090909092 Good Docking Quality: False Synthesis Accessibility Score: 6.760319437582917 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.1388888888888889 Overall Score: 0.5783280756294706 Epoxide Ring Present: False PAINS: False logP: 1.0976599999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.6622336121553929 TPSA: 48.0 AMES: 0.8657514095306397 BBB Martins: 0.9952293515205384 Bioavailability Ma: 0.9042608618736268 Carcinogens Lagunin: 0.02927571488544345 ClinTox: 0.27907854616641997 Top Similarities: [ { "cid": 134855414, "canonical_smiles": "C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)[OH2+]", "iupac_name": "[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxidanium", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 162414697, "canonical_smiles": "C1CC(OC1=O)(CC(C2=CC=CC=C2)[NH3+])C(=O)O", "iupac_name": "[2-(2-carboxy-5-oxooxolan-2-yl)-1-phenylethyl]azanium", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 145958720, "canonical_smiles": "CC1(C2=C(C=C(C(=C2)C(=O)O)O)C(N1[O])(C)C)C", "iupac_name": null, "tanimoto_similarity": 0.1076923076923077 } ]
156	C29H48N12O12	-2.99	-5.71974	6.109581229318859	Difficult	0.14	False	False
AI Model: v2 @ 1.0 SMILES: N1NC=NN(C)COC([C@@H1][C@@H1][C@@H1][C@@H1])COO[C@@H1](C[NH1]N=O)OCONCNC[C@H1](CN2[C@@H1]=O)C=C2C1C(CON[C@@H1]=O)NCC(=O)OCNC[C@@H1]C=O FDA Approved: False Molecular Formula: C29H48N12O12 Molecular Weight: 756.7750000000001 DiffDock Confidence: -2.99 GNINA Minimized Affinity: -5.71974 GNINA Scored Affinity: 0.39568 Adjusted Dock Score: 0.7241245454545455 Good Docking Quality: False Synthesis Accessibility Score: 6.109581229318859 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.14 Overall Score: 0.5781347050050355 Epoxide Ring Present: False PAINS: False logP: -4.3063500000000055 Hydrogen Bond Acceptors: 21.0 Hydrogen Bond Donors: 8.0 Lipinski: 1.0 QED: 0.011095915172901928 TPSA: 277.4 AMES: 0.9952762246131897 BBB Martins: 0.1629124742001295 Bioavailability Ma: 0.5873448312282562 Carcinogens Lagunin: 0.8313422560691833 ClinTox: 0.5596424460411071 Top Similarities: [ { "cid": 11193525, "canonical_smiles": "CC(C(C(=O)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(=O)O)N)O", "iupac_name": "(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid", "tanimoto_similarity": 0.14 }, { "cid": 11571335, "canonical_smiles": "CC(C(=O)NC(CC(=O)N)C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CN", "iupac_name": "(3S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid", "tanimoto_similarity": 0.12903225806451613 }, { "cid": 153484427, "canonical_smiles": "CC(C)(C(=O)OCCOCC(COCCOC(=O)C(C)(C)N=[N+]=[N-])(COCCOC(=O)C(C)(C)N=[N+]=[N-])COCCOC(=O)C(C)(C)N=[N+]=[N-])N=[N+]=[N-]", "iupac_name": "2-[3-[2-(2-azido-2-methylpropanoyl)oxyethoxy]-2,2-bis[2-(2-azido-2-methylpropanoyl)oxyethoxymethyl]propoxy]ethyl 2-azido-2-methylpropanoate", "tanimoto_similarity": 0.0975609756097561 } ]
157	C6H13N3NaO6P	-0.67	-4.44025	6.872851954448504	Difficult	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NCC=1C(C(O[N+1]=1)C[O-1])O[O-1].P.[Na+1]N=O.C=O FDA Approved: False Molecular Formula: C6H13N3NaO6P Molecular Weight: 277.14900000000006 DiffDock Confidence: -0.67 GNINA Minimized Affinity: -4.44025 GNINA Scored Affinity: -2.08775 Adjusted Dock Score: 0.781965909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.872851954448504 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5777700196991241 Epoxide Ring Present: False PAINS: False logP: -6.849199999999996 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.17678730176178864 TPSA: 151.2 AMES: 0.990643572807312 BBB Martins: 0.6428837656974793 Bioavailability Ma: 0.8586025357246398 Carcinogens Lagunin: 0.8293720245361328 ClinTox: 0.1141507163643837 Top Similarities: []
158	C9H18N6O4	-1.86	-4.72034	6.054450889559038	Difficult	0.07575757575757576	False	False
AI Model: v2 @ 0.7 SMILES: C1CN=NN[C@@H1]=NCC[NH1]N1[C@@H1](O)[C@@H1][C@@H1]OOCO FDA Approved: False Molecular Formula: C9H18N6O4 Molecular Weight: 274.281 DiffDock Confidence: -1.86 GNINA Minimized Affinity: -4.72034 GNINA Scored Affinity: 6.5361 Adjusted Dock Score: 0.7351972727272726 Good Docking Quality: False Synthesis Accessibility Score: 6.054450889559038 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.07575757575757576 Overall Score: 0.5769207327572738 Epoxide Ring Present: False PAINS: False logP: -1.6258199999999978 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.19840976030089894 TPSA: 123.30000000000001 AMES: 0.9605767250061035 BBB Martins: 0.14190824292600154 Bioavailability Ma: 0.9285588383674621 Carcinogens Lagunin: 0.6995536684989929 ClinTox: 0.2280024141073227 Top Similarities: [ { "cid": 57312127, "canonical_smiles": "COCN(COC)C1=NC(=NC(=N1)N(CO)CO)N", "iupac_name": "[[4-amino-6-[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol", "tanimoto_similarity": 0.07575757575757576 }, { "cid": 22345086, "canonical_smiles": "COC(C(NC1=NC(=NC(=N1)N)N)(OC)OC)OC", "iupac_name": "2-N-(1,1,2,2-tetramethoxyethyl)-1,3,5-triazine-2,4,6-triamine", "tanimoto_similarity": 0.05970149253731343 }, { "cid": 101378, "canonical_smiles": "CN(C(=O)NCCCCCNC(=O)N(C)N=O)N=O", "iupac_name": "1-methyl-3-[5-[[methyl(nitroso)carbamoyl]amino]pentyl]-1-nitrosourea", "tanimoto_similarity": 0.046875 } ]
159	C5H13N6	-0.59	-2.35694	5.028998847463483	Moderate	0.1111111111111111	False	True
AI Model: v2 @ 0.1 SMILES: CNN[C@H1]N=NNCCC=[NH1] FDA Approved: False Molecular Formula: C5H13N6 Molecular Weight: 157.20100000000002 DiffDock Confidence: -0.59 GNINA Minimized Affinity: -2.35694 GNINA Scored Affinity: -0.76847 Adjusted Dock Score: 0.6912699999999999 Good Docking Quality: False Synthesis Accessibility Score: 5.028998847463483 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1111111111111111 Overall Score: 0.576458858945256 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: [ { "cid": 131724047, "canonical_smiles": "CN(C)C(=N)N(C)C.[N-]=[N+]=[N-]", "iupac_name": "1,1,3,3-tetramethylguanidine;azide", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 22500837, "canonical_smiles": "CNC(=NC)N(C)C.[N-]=[N+]=[N-]", "iupac_name": "1,1,2,3-tetramethylguanidine;azide", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 57266150, "canonical_smiles": "CN(C)C(=N)[N+](C)(C)N=[N+]=[N-]", "iupac_name": "azido-(N,N-dimethylcarbamimidoyl)-dimethylazanium", "tanimoto_similarity": 0.09090909090909091 } ]
160	C7H14N3O	-2.08	-3.42182	4.435414232078868	Moderate	0.13333333333333333	False	False
AI Model: v2 @ 0.1 SMILES: CN1C[C@H1]N(CC[NH1]1)CC=O FDA Approved: False Molecular Formula: C7H14N3O Molecular Weight: 156.209 DiffDock Confidence: -2.08 GNINA Minimized Affinity: -3.42182 GNINA Scored Affinity: -1.39682 Adjusted Dock Score: 0.6651736363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.435414232078868 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13333333333333333 Overall Score: 0.5760203251457222 Epoxide Ring Present: False PAINS: False logP: -0.9009099999999997 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5254986013929129 TPSA: 35.58 AMES: 0.8934866189956665 BBB Martins: 0.7615932106971741 Bioavailability Ma: 0.8897711157798767 Carcinogens Lagunin: 0.76953684091568 ClinTox: 0.169129834510386 Top Similarities: [ { "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": 0.13333333333333333 }, { "cid": 19380799, "canonical_smiles": "CC[N+]1(CCOCC1)N=C=N", "iupac_name": null, "tanimoto_similarity": 0.0851063829787234 }, { "cid": 2724894, "canonical_smiles": "CC1(C(=NC(N1[O])(C)C)N)C", "iupac_name": null, "tanimoto_similarity": 0.06818181818181818 } ]
161	C13H36N12O	-2.81	-5.53377	5.288083495933955	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNNNCNN(C)N)CCNNCCCC=NCCC=O FDA Approved: False Molecular Formula: C13H36N12O Molecular Weight: 376.51400000000024 DiffDock Confidence: -2.81 GNINA Minimized Affinity: -5.53377 GNINA Scored Affinity: 20.17551 Adjusted Dock Score: 0.7246713636363638 Good Docking Quality: False Synthesis Accessibility Score: 5.288083495933955 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5757456420095486 Epoxide Ring Present: False PAINS: False logP: -3.668199999999998 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.02528464722690538 TPSA: 166.95999999999998 AMES: 0.9843531847000122 BBB Martins: 0.20453179050236941 Bioavailability Ma: 0.8484127879142761 Carcinogens Lagunin: 0.9553822159767151 ClinTox: 0.264790216833353 Top Similarities: []
162	C5H10N4O	-1.21	-3.77301	5.597632129620687	Moderate	0.045454545454545456	False	True
AI Model: v2 @ 0.7 SMILES: CNCCN=NN(O1)C1[C@@H1] FDA Approved: False Molecular Formula: C5H10N4O Molecular Weight: 142.162 DiffDock Confidence: -1.21 GNINA Minimized Affinity: -3.77301 GNINA Scored Affinity: 6.14144 Adjusted Dock Score: 0.7246368181818181 Good Docking Quality: False Synthesis Accessibility Score: 5.597632129620687 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.045454545454545456 Overall Score: 0.5756625107559039 Epoxide Ring Present: False PAINS: True logP: -0.14261000000000013 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.33738475879498814 TPSA: 52.29 AMES: 0.9951218843460083 BBB Martins: 0.6271288454532623 Bioavailability Ma: 0.9773513436317444 Carcinogens Lagunin: 0.7522903084754944 ClinTox: 0.19836638420820235 Top Similarities: [ { "cid": 55285852, "canonical_smiles": "COCC1=NNN=C1CN", "iupac_name": "[5-(methoxymethyl)-2H-triazol-4-yl]methanamine", "tanimoto_similarity": 0.045454545454545456 }, { "cid": 4338261, "canonical_smiles": "CC(C)(C#N)NNC(=O)N", "iupac_name": "(2-cyanopropan-2-ylamino)urea", "tanimoto_similarity": 0.044444444444444446 }, { "cid": 10866435, "canonical_smiles": "CC(C)C1=NNC(=O)N1N", "iupac_name": "4-amino-3-propan-2-yl-1H-1,2,4-triazol-5-one", "tanimoto_similarity": 0.043478260869565216 } ]
163	C3H7N7	-0.49	-3.56984	6.452963405668251	Difficult	0.05555555555555555	False	False
AI Model: v2 @ 0.7 SMILES: N1NN=CC=NNC([NH1]2)N21 FDA Approved: False Molecular Formula: C3H7N7 Molecular Weight: 141.138 DiffDock Confidence: -0.49 GNINA Minimized Affinity: -3.56984 GNINA Scored Affinity: -0.62243 Adjusted Dock Score: 0.7514018181818181 Good Docking Quality: False Synthesis Accessibility Score: 6.452963405668251 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.05555555555555555 Overall Score: 0.5755675505811095 Epoxide Ring Present: False PAINS: False logP: -2.325799999999999 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2843316119489267 TPSA: 85.76 AMES: 0.998166024684906 BBB Martins: 0.4622026413679123 Bioavailability Ma: 0.9771403193473815 Carcinogens Lagunin: 0.5859656639397144 ClinTox: 0.008318010449693247 Top Similarities: [ { "cid": 12237286, "canonical_smiles": "C1=NC(=NC(=N1)NN)NN", "iupac_name": "(4-hydrazinyl-1,3,5-triazin-2-yl)hydrazine", "tanimoto_similarity": 0.05555555555555555 }, { "cid": 21454918, "canonical_smiles": "C1=C(N=NN=C1NN)NN", "iupac_name": "(6-hydrazinyltriazin-4-yl)hydrazine", "tanimoto_similarity": 0.05555555555555555 }, { "cid": 23121766, "canonical_smiles": "C1(=NN(C(=N1)N)C(=N)N)N", "iupac_name": "3,5-diamino-1,2,4-triazole-1-carboximidamide", "tanimoto_similarity": 0.04878048780487805 } ]
164	C19H39N5O	-4.4	-5.92475	4.712004971810767	Moderate	0.18072289156626506	False	False
AI Model: v1 @ 0.4 SMILES: NC1(N)NC2CCC[C@H1]2CCCC1C(C)CCOCNCCC3[NH1]C3 FDA Approved: False Molecular Formula: C19H39N5O Molecular Weight: 353.55500000000006 DiffDock Confidence: -4.4 GNINA Minimized Affinity: -5.92475 GNINA Scored Affinity: 143.51831 Adjusted Dock Score: 0.6629431818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.712004971810767 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18072289156626506 Overall Score: 0.5755325025431853 Epoxide Ring Present: False PAINS: False logP: 1.0678000000000005 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.24106534096845772 TPSA: 107.27 AMES: 0.44307043850421907 BBB Martins: 0.6961445212364197 Bioavailability Ma: 0.8487849235534668 Carcinogens Lagunin: 0.09008798450231552 ClinTox: 0.21656239181756973 Top Similarities: [ { "cid": 90210443, "canonical_smiles": "CC(CN)CN1CC(CC1CNCCC2CC2)NC(=O)NC(C)(C)C", "iupac_name": "1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-cyclopropylethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea", "tanimoto_similarity": 0.18072289156626506 }, { "cid": 89810889, "canonical_smiles": "C1CCC(CC1)NC(=O)NC2CCC(CC2)N.C1CC(CCC1N)N", "iupac_name": "1-(4-aminocyclohexyl)-3-cyclohexylurea;cyclohexane-1,4-diamine", "tanimoto_similarity": 0.12698412698412698 }, { "cid": 119045555, "canonical_smiles": "CCN(CCCN1CCCC1)C(=O)NCCN2CCC(CC2)N(C)C", "iupac_name": "3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea", "tanimoto_similarity": 0.12658227848101267 } ]
165	CH5N4O+	-0.34	-2.7842	6.01214881751693	Difficult	0.1111111111111111	False	False
AI Model: v3 @ 0.7 SMILES: [NH3+1]C=NNN=O FDA Approved: False Molecular Formula: CH5N4O+ Molecular Weight: 89.07799999999999 DiffDock Confidence: -0.34 GNINA Minimized Affinity: -2.7842 GNINA Scored Affinity: -0.07963 Adjusted Dock Score: 0.7231909090909091 Good Docking Quality: False Synthesis Accessibility Score: 6.01214881751693 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.1111111111111111 Overall Score: 0.5753596727420481 Epoxide Ring Present: False PAINS: False logP: -1.5573999999999997 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.18555418898098458 TPSA: 81.46000000000001 AMES: 0.9987276911735534 BBB Martins: 0.7176906585693359 Bioavailability Ma: 0.8539150476455688 Carcinogens Lagunin: 0.8196099996566772 ClinTox: 0.005221840784270171 Top Similarities: [ { "cid": 149250496, "canonical_smiles": "C(=N)(N)[NH2+]N=O", "iupac_name": "carbamimidoyl(nitroso)azanium", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 140972331, "canonical_smiles": "C(=NN[O-])(N)N", "iupac_name": "2-(oxidoamino)guanidine", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 148242210, "canonical_smiles": "C(=NNN)(N)[O-]", "iupac_name": "N'-hydrazinylcarbamimidate", "tanimoto_similarity": 0.07407407407407407 } ]
166	C17H33N5O	-2.55	-4.0719	4.54434165445752	Moderate	0.11594202898550725	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)CC1CC[C@H1]1COCCNC(C)CCCC[NH1]C=2C=C=2 FDA Approved: False Molecular Formula: C17H33N5O Molecular Weight: 323.485 DiffDock Confidence: -2.55 GNINA Minimized Affinity: -4.0719 GNINA Scored Affinity: 8.46755 Adjusted Dock Score: 0.6712227272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.54434165445752 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11594202898550725 Overall Score: 0.574922929198265 Epoxide Ring Present: False PAINS: False logP: 0.8692000000000002 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.16415952501922618 TPSA: 88.57000000000001 AMES: 0.8147310137748718 BBB Martins: 0.7214917659759521 Bioavailability Ma: 0.8899366736412049 Carcinogens Lagunin: 0.7109005391597748 ClinTox: 0.5029346466064453 Top Similarities: [ { "cid": 44149355, "canonical_smiles": "CC1=C(C=CC(=C1C)O)CNCCNCCNCCNCCN", "iupac_name": "4-[[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]methyl]-2,3-dimethylphenol", "tanimoto_similarity": 0.11594202898550725 }, { "cid": 93483254, "canonical_smiles": "CC1=C(C(=C(C=C1)O)CNCCNCCNCCNCCN)C", "iupac_name": "2-[[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]methyl]-3,4-dimethylphenol", "tanimoto_similarity": 0.11594202898550725 }, { "cid": 70710980, "canonical_smiles": "CC(C)(C)CN1CCC(CC1)C2=NN=C(N2C)CN(C)CCO", "iupac_name": "2-[[5-[1-(2,2-dimethylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol", "tanimoto_similarity": 0.0975609756097561 } ]
167	C17H40N10O	-2.63	-4.48761	4.230465664320782	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(NCCCCNCCNC)NCNCCCCN=CC=CCN=O FDA Approved: False Molecular Formula: C17H40N10O Molecular Weight: 400.57600000000025 DiffDock Confidence: -2.63 GNINA Minimized Affinity: -4.48761 GNINA Scored Affinity: -1.82904 Adjusted Dock Score: 0.6861186363636365 Good Docking Quality: False Synthesis Accessibility Score: 4.230465664320782 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5741889877625685 Epoxide Ring Present: False PAINS: False logP: -0.7534999999999952 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 7.0 Lipinski: 2.0 QED: 0.04124416648058331 TPSA: 129.24 AMES: 0.9784091830253601 BBB Martins: 0.2485088050365448 Bioavailability Ma: 0.7646205961704254 Carcinogens Lagunin: 0.9444440603256226 ClinTox: 0.4230739794671535 Top Similarities: []
168	C22H42N5O3P	-2.56	-5.25539	6.209614099792427	Difficult	0.12612612612612611	False	False
AI Model: v1 @ 1.0 SMILES: CN(N)NCCC12CC=C2CCCPCCCN1CCCC3OOOCCC=CC[NH1]3 FDA Approved: False Molecular Formula: C22H42N5O3P Molecular Weight: 455.58400000000023 DiffDock Confidence: -2.56 GNINA Minimized Affinity: -5.25539 GNINA Scored Affinity: -0.89211 Adjusted Dock Score: 0.7245177272727272 Good Docking Quality: False Synthesis Accessibility Score: 6.209614099792427 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.12612612612612611 Overall Score: 0.5740862394285822 Epoxide Ring Present: False PAINS: False logP: 2.4555 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1692760653830051 TPSA: 84.25000000000001 AMES: 0.8658697247505188 BBB Martins: 0.7803559184074402 Bioavailability Ma: 0.8176520109176636 Carcinogens Lagunin: 0.5271548330783844 ClinTox: 0.755876338481903 Top Similarities: [ { "cid": 167572265, "canonical_smiles": "CC.CCC1CCC(O1)N2C3=C(C=N2)C(=O)NC(=N3)C.CC(C)N(C(C)C)P(C)OC", "iupac_name": "ethane;1-[(2R,5R)-5-ethyloxolan-2-yl]-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one;N-[methoxy(methyl)phosphanyl]-N-propan-2-ylpropan-2-amine", "tanimoto_similarity": 0.12612612612612611 }, { "cid": 167617292, "canonical_smiles": "CC.CCC1CCC(O1)N2C=NC3=C2N=C(NC3=O)C.CC(C)N(C(C)C)P(C)OC", "iupac_name": "ethane;9-[(2R,5R)-5-ethyloxolan-2-yl]-2-methyl-1H-purin-6-one;N-[methoxy(methyl)phosphanyl]-N-propan-2-ylpropan-2-amine", "tanimoto_similarity": 0.125 }, { "cid": 90066294, "canonical_smiles": "COC1CCC(CC1NC2CC(NCN2)NC3CCCCC3P(=O)(C)C)NC(=O)C=C", "iupac_name": "N-[3-[[6-[(2-dimethylphosphorylcyclohexyl)amino]-1,3-diazinan-4-yl]amino]-4-methoxycyclohexyl]prop-2-enamide", "tanimoto_similarity": 0.061946902654867256 } ]
169	C12H28N10O2	-2.03	-4.53279	5.769793244471269	Moderate	0.0875	False	False
AI Model: v4 @ 1.0 SMILES: CN=C=CNNNNCCNNNOC(CC[C@@H1]1NC)C(N)C1=O FDA Approved: False Molecular Formula: C12H28N10O2 Molecular Weight: 344.4240000000001 DiffDock Confidence: -2.03 GNINA Minimized Affinity: -4.53279 GNINA Scored Affinity: -2.66948 Adjusted Dock Score: 0.7181722727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.769793244471269 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0875 Overall Score: 0.5739415718400325 Epoxide Ring Present: False PAINS: False logP: -3.9197999999999986 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.09658584998996834 TPSA: 160.92000000000002 AMES: 0.9880670666694641 BBB Martins: 0.21993848495185375 Bioavailability Ma: 0.977553129196167 Carcinogens Lagunin: 0.8119295239448547 ClinTox: 0.42738175950944424 Top Similarities: [ { "cid": 163716220, "canonical_smiles": "CC(C)NC1=C(N(C(N1N)C(N(C)N)N(C)N=O)N=O)NC(C)C", "iupac_name": "N-[[amino(methyl)amino]-[1-amino-3-nitroso-4,5-bis(propan-2-ylamino)-2H-imidazol-2-yl]methyl]-N-methylnitrous amide", "tanimoto_similarity": 0.0875 } ]
170	C7H13N5O	-1.65	-3.70554	5.22536906393814	Moderate	0.0784313725490196	False	False
AI Model: v2 @ 0.7 SMILES: CNC=NC=NCCO[NH1]NC#[C@@H1] FDA Approved: False Molecular Formula: C7H13N5O Molecular Weight: 183.21500000000003 DiffDock Confidence: -1.65 GNINA Minimized Affinity: -3.70554 GNINA Scored Affinity: -1.72076 Adjusted Dock Score: 0.6995699999999999 Good Docking Quality: False Synthesis Accessibility Score: 5.22536906393814 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0784313725490196 Overall Score: 0.5725881155726165 Epoxide Ring Present: False PAINS: False logP: -1.1210999999999993 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.116706766397214 TPSA: 70.04 AMES: 0.9714420557022094 BBB Martins: 0.40512962341308595 Bioavailability Ma: 0.9544053435325622 Carcinogens Lagunin: 0.8713086009025574 ClinTox: 0.11692694984376431 Top Similarities: [ { "cid": 32856, "canonical_smiles": "CCCCOC1=NC(=NC(=N1)N)N", "iupac_name": "6-butoxy-1,3,5-triazine-2,4-diamine", "tanimoto_similarity": 0.0784313725490196 }, { "cid": 135408659, "canonical_smiles": "CCNC1=NC(=NC(=O)N1)NCC", "iupac_name": "4,6-bis(ethylamino)-1H-1,3,5-triazin-2-one", "tanimoto_similarity": 0.07547169811320754 }, { "cid": 135612794, "canonical_smiles": "CC(C)(C)NC1=NC(=O)NC(=N1)N", "iupac_name": "6-amino-4-(tert-butylamino)-1H-1,3,5-triazin-2-one", "tanimoto_similarity": 0.05454545454545454 } ]
171	C2H5N4NaO2+	-0.06	-2.33902	5.244370664568214	Moderate	0.0	False	True
AI Model: v3 @ 1.0 SMILES: CNN=NN=O.[Na+1]C=O FDA Approved: False Molecular Formula: C2H5N4NaO2+ Molecular Weight: 140.07799999999997 DiffDock Confidence: -0.06 GNINA Minimized Affinity: -2.33902 GNINA Scored Affinity: 1.07425 Adjusted Dock Score: 0.7169554545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.244370664568214 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5717016973530296 Epoxide Ring Present: False PAINS: True logP: -3.0157 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.14560198911657188 TPSA: 83.25 AMES: 0.9996780037879944 BBB Martins: 0.9227558374404907 Bioavailability Ma: 0.9603065133094788 Carcinogens Lagunin: 0.9615864157676697 ClinTox: 0.04221734565217048 Top Similarities: []
172	C14H25N7O3P	-1.7	-5.5096	7.902357046308179	Difficult	0.1188118811881188	False	False
AI Model: v2 @ 1.0 SMILES: C1N2N=C3N(NCCCNC4C32)COC[C@@H1]COC5=NP51NCCO4 FDA Approved: False Molecular Formula: C14H25N7O3P Molecular Weight: 370.3740000000001 DiffDock Confidence: -1.7 GNINA Minimized Affinity: -5.5096 GNINA Scored Affinity: 5.56064 Adjusted Dock Score: 0.7790727272727271 Good Docking Quality: False Synthesis Accessibility Score: 7.902357046308179 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.1188118811881188 Overall Score: 0.5708333427653087 Epoxide Ring Present: False PAINS: False logP: -1.1545099999999962 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.46022414917164867 TPSA: 94.98 AMES: 0.5660739362239837 BBB Martins: 0.2673997819423676 Bioavailability Ma: 0.777090060710907 Carcinogens Lagunin: 0.18127043843269347 ClinTox: 0.11999114975333214 Top Similarities: [ { "cid": 69261245, "canonical_smiles": "C1CC(C(=O)NC1)[P+](=O)NC(CC2=CN=CN2)(C(=O)NCCCN)N", "iupac_name": "[[2-amino-1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-oxo-[(3S)-2-oxopiperidin-3-yl]phosphanium", "tanimoto_similarity": 0.1188118811881188 }, { "cid": 69261260, "canonical_smiles": "CCCNC(=O)C(CC1=CN=CN1)N[P+](=O)C2(CCCN(C2=O)N)N", "iupac_name": "[(3S)-1,3-diamino-2-oxopiperidin-3-yl]-[[3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-oxophosphanium", "tanimoto_similarity": 0.0970873786407767 }, { "cid": 153794481, "canonical_smiles": "CCCNC(=O)C(CC1=CN=CN1)NC2CCN(C(=O)C2(N)[PH+]=O)N", "iupac_name": "[(3S)-1,3-diamino-4-[[3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxopiperidin-3-yl]-oxophosphanium", "tanimoto_similarity": 0.09615384615384616 } ]
173	C13H35N11O2	-1.99	-4.24331	4.993666714229173	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNCNCNNCNC=O)CNCCCNNCCC=O FDA Approved: False Molecular Formula: C13H35N11O2 Molecular Weight: 377.4980000000002 DiffDock Confidence: -1.99 GNINA Minimized Affinity: -4.24331 GNINA Scored Affinity: 2.75208 Adjusted Dock Score: 0.707014090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.993666714229173 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5708110098858163 Epoxide Ring Present: False PAINS: False logP: -4.9041000000000015 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 11.0 Lipinski: 2.0 QED: 0.03772424890668635 TPSA: 166.47 AMES: 0.9847910046577454 BBB Martins: 0.1462422750890255 Bioavailability Ma: 0.7454700529575348 Carcinogens Lagunin: 0.9026582360267639 ClinTox: 0.07561457015108317 Top Similarities: []
174	C7H14N3O-	-0.83	-2.73155	5.2973618687550506	Moderate	0.09090909090909091	False	False
AI Model: v3 @ 1.0 SMILES: CCC=NC=NNC(CC)[O-1] FDA Approved: False Molecular Formula: C7H14N3O- Molecular Weight: 156.20899999999997 DiffDock Confidence: -0.83 GNINA Minimized Affinity: -2.73155 GNINA Scored Affinity: -1.4907 Adjusted Dock Score: 0.6962977272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.2973618687550506 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09090909090909091 Overall Score: 0.5707329559468576 Epoxide Ring Present: False PAINS: False logP: 0.09649999999999981 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.265381496575857 TPSA: 59.81 AMES: 0.6560936689376831 BBB Martins: 0.7471351861953736 Bioavailability Ma: 0.9596776247024537 Carcinogens Lagunin: 0.6677032828330993 ClinTox: 0.026685635186731817 Top Similarities: [ { "cid": 19380799, "canonical_smiles": "CC[N+]1(CCOCC1)N=C=N", "iupac_name": null, "tanimoto_similarity": 0.09090909090909091 }, { "cid": 2724894, "canonical_smiles": "CC1(C(=NC(N1[O])(C)C)N)C", "iupac_name": null, "tanimoto_similarity": 0.047619047619047616 }, { "cid": 14742607, "canonical_smiles": "CC1=NOC(=N1)C[N+](C)(C)C", "iupac_name": "trimethyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]azanium", "tanimoto_similarity": 0.044444444444444446 } ]
175	CH4N5NaO2+	-0.78	-3.20871	5.4181902449877954	Moderate	0.0	False	True
AI Model: v3 @ 0.4 SMILES: NCN=NN=O.[Na+1]N=O FDA Approved: False Molecular Formula: CH4N5NaO2+ Molecular Weight: 141.066 DiffDock Confidence: -0.78 GNINA Minimized Affinity: -3.20871 GNINA Scored Affinity: -1.01805 Adjusted Dock Score: 0.7204868181818181 Good Docking Quality: False Synthesis Accessibility Score: 5.4181902449877954 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5701344263740086 Epoxide Ring Present: False PAINS: True logP: -2.7426999999999992 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.1946754441118266 TPSA: 109.6 AMES: 0.9999711275100708 BBB Martins: 0.9204992294311524 Bioavailability Ma: 0.986702823638916 Carcinogens Lagunin: 0.9888773083686828 ClinTox: 0.07003410473989788 Top Similarities: []
176	C10H21N8O3P	-2.11	-6.43156	7.858647855430004	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: NCC1N(N=NCC2[NH1]1)[C@@H1][C@H1]3OOC3[C@@H1][NH1]NP2[NH1]CCO FDA Approved: False Molecular Formula: C10H21N8O3P Molecular Weight: 332.3050000000001 DiffDock Confidence: -2.11 GNINA Minimized Affinity: -6.43156 GNINA Scored Affinity: 3.67603 Adjusted Dock Score: 0.8004800000000001 Good Docking Quality: False Synthesis Accessibility Score: 7.858647855430004 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5678976032126667 Epoxide Ring Present: False PAINS: False logP: -2.106119999999997 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.2520019285508936 TPSA: 140.79 AMES: 0.966252076625824 BBB Martins: 0.043569162208586934 Bioavailability Ma: 0.9063507318496704 Carcinogens Lagunin: 0.5891656905412674 ClinTox: 0.3308791905641556 Top Similarities: []
177	C6H17N5O2-	-1.45	-3.23454	5.384508205543569	Moderate	0.12	False	False
AI Model: v3 @ 1.0 SMILES: NCNCNNN[C@H1]CCC(O)[O-1] FDA Approved: False Molecular Formula: C6H17N5O2- Molecular Weight: 191.23499999999996 DiffDock Confidence: -1.45 GNINA Minimized Affinity: -3.23454 GNINA Scored Affinity: -0.3994 Adjusted Dock Score: 0.688160909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.384508205543569 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12 Overall Score: 0.5678710752303449 Epoxide Ring Present: False PAINS: False logP: -3.3308099999999983 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.12813570585850523 TPSA: 117.43 AMES: 0.9678444385528564 BBB Martins: 0.08357495218515396 Bioavailability Ma: 0.9240360140800477 Carcinogens Lagunin: 0.9792686462402344 ClinTox: 0.08266709563322365 Top Similarities: [ { "cid": 44299543, "canonical_smiles": "C(CC(C(=O)O)N)CNC(N)NN", "iupac_name": "2-amino-5-[[amino(hydrazinyl)methyl]amino]pentanoic acid", "tanimoto_similarity": 0.12 }, { "cid": 135453291, "canonical_smiles": "C(CN)CN(CCCN)[N+](=NO)[O-]", "iupac_name": "(Z)-[bis(3-aminopropyl)amino]-hydroxyimino-oxidoazanium", "tanimoto_similarity": 0.10869565217391304 }, { "cid": 135441900, "canonical_smiles": "C(CN)CN(CCCN)[N+](=NO)[O-]", "iupac_name": "[bis(3-aminopropyl)amino]-hydroxyimino-oxidoazanium", "tanimoto_similarity": 0.10869565217391304 } ]
178	C13H30N7O5-	-2.24	-5.09119	5.892710363059482	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NN(N)NC1OCC[C@H1]1C(CCCONC(C)NNCC2OO2)C[O-1] FDA Approved: False Molecular Formula: C13H30N7O5- Molecular Weight: 364.4270000000001 DiffDock Confidence: -2.24 GNINA Minimized Affinity: -5.09119 GNINA Scored Affinity: 0.07931 Adjusted Dock Score: 0.733054090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.892710363059482 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5677582621340318 Epoxide Ring Present: False PAINS: False logP: -3.090999999999995 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.04589656622733908 TPSA: 169.98000000000002 AMES: 0.9916242003440857 BBB Martins: 0.20215189307928086 Bioavailability Ma: 0.9633476495742798 Carcinogens Lagunin: 0.7523861825466156 ClinTox: 0.6561106681823731 Top Similarities: []
179	C19H36N6	-2.72	-4.60583	5.566577594869123	Moderate	0.14814814814814814	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NC1C2CC[C@H1]1CC2NCCNCCCCCCC(C=3)C=C=3 FDA Approved: False Molecular Formula: C19H36N6 Molecular Weight: 348.5390000000001 DiffDock Confidence: -2.72 GNINA Minimized Affinity: -4.60583 GNINA Scored Affinity: -0.62705 Adjusted Dock Score: 0.6869922727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.566577594869123 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14814814814814814 Overall Score: 0.5672876973867469 Epoxide Ring Present: False PAINS: False logP: 1.1783000000000003 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1485699409471674 TPSA: 91.37 AMES: 0.857382082939148 BBB Martins: 0.717889130115509 Bioavailability Ma: 0.7955813884735108 Carcinogens Lagunin: 0.6487902164459228 ClinTox: 0.3899016141891479 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": 0.14814814814814814 }, { "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": 0.12658227848101267 }, { "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": 0.08641975308641975 } ]
180	C6H14N4O4+	-1.67	-4.66477	6.482796575904388	Difficult	0.043478260869565216	True	False
AI Model: v1 @ 1.0 SMILES: NNN1COO[NH2+1][C@H1]OCCC2O[C@@H1]21 FDA Approved: False Molecular Formula: C6H14N4O4+ Molecular Weight: 206.20199999999997 DiffDock Confidence: -1.67 GNINA Minimized Affinity: -4.66477 GNINA Scored Affinity: -2.71129 Adjusted Dock Score: 0.7421713636363636 Good Docking Quality: False Synthesis Accessibility Score: 6.482796575904388 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.043478260869565216 Overall Score: 0.5670932015850847 Epoxide Ring Present: True PAINS: False logP: -2.6847099999999973 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1859365285575007 TPSA: 98.12 AMES: 0.9955459833145142 BBB Martins: 0.36544842794537546 Bioavailability Ma: 0.9631789326667786 Carcinogens Lagunin: 0.4837596625089645 ClinTox: 0.030330681979103248 Top Similarities: [ { "cid": 129858320, "canonical_smiles": "CC(=[NH2+])N.CC(=[NH2+])N.C(=O)(C(=O)[O-])[O-]", "iupac_name": "1-aminoethylideneazanium;oxalate", "tanimoto_similarity": 0.043478260869565216 }, { "cid": 17332, "canonical_smiles": "C(CCCN[N+](=O)[O-])CCN[N+](=O)[O-]", "iupac_name": "N-(6-nitramidohexyl)nitramide", "tanimoto_similarity": 0.041666666666666664 }, { "cid": 448990, "canonical_smiles": "C(C1C(C(C(C2N1NNN2)O)O)O)O", "iupac_name": "(5R,6R,7S,8S,8aR)-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydrotetrazolo[1,5-a]pyridine-6,7,8-triol", "tanimoto_similarity": 0.03508771929824561 } ]
181	C8H16N6O4	-0.89	-4.3423	7.357170323804501	Difficult	0.06666666666666667	False	False
AI Model: v2 @ 0.4 SMILES: N1NN2[C@H1]C(NCC[NH1]2)[C@@H1]CO[C@@H1]1OCON=O FDA Approved: False Molecular Formula: C8H16N6O4 Molecular Weight: 260.254 DiffDock Confidence: -0.89 GNINA Minimized Affinity: -4.3423 GNINA Scored Affinity: -0.1925 Adjusted Dock Score: 0.7665136363636363 Good Docking Quality: False Synthesis Accessibility Score: 7.357170323804501 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.06666666666666667 Overall Score: 0.5669634119962637 Epoxide Ring Present: False PAINS: False logP: -1.8740199999999967 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.19984890445677617 TPSA: 108.48000000000002 AMES: 0.9966489195823669 BBB Martins: 0.4358756609261036 Bioavailability Ma: 0.9718692898750305 Carcinogens Lagunin: 0.6668215602636337 ClinTox: 0.2016737529076636 Top Similarities: [ { "cid": 93113, "canonical_smiles": "C(CCCN(C(=O)N)N=O)CCN(C(=O)N)N=O", "iupac_name": "1-[6-[carbamoyl(nitroso)amino]hexyl]-1-nitrosourea", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 349419, "canonical_smiles": "CN(C(=O)NCCCCNC(=O)N(C)N=O)N=O", "iupac_name": "1-methyl-3-[4-[[methyl(nitroso)carbamoyl]amino]butyl]-1-nitrosourea", "tanimoto_similarity": 0.06451612903225806 }, { "cid": 134855733, "canonical_smiles": "C(COCC(C(COCCO)N=[N+]=[N-])N=[N+]=[N-])O", "iupac_name": "2-[(2S,3S)-2,3-diazido-4-(2-hydroxyethoxy)butoxy]ethanol", "tanimoto_similarity": 0.046875 } ]
182	C6H20N10O2	-2.31	-4.54584	5.103262763270021	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNC=NNNNNCCNNNOCNC=O FDA Approved: False Molecular Formula: C6H20N10O2 Molecular Weight: 264.29400000000004 DiffDock Confidence: -2.31 GNINA Minimized Affinity: -4.54584 GNINA Scored Affinity: -0.70676 Adjusted Dock Score: 0.7047654545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.103262763270021 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5669139284929894 Epoxide Ring Present: False PAINS: False logP: -4.513599999999997 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 9.0 Lipinski: 3.0 QED: 0.03752399071500698 TPSA: 146.93 AMES: 0.99808109998703 BBB Martins: 0.30081154182553294 Bioavailability Ma: 0.9584327459335327 Carcinogens Lagunin: 0.9863023519515991 ClinTox: 0.11082553474698216 Top Similarities: []
183	C3H10N8	-1.96	-3.76176	5.267840534808396	Moderate	0.10256410256410256	False	True
AI Model: v2 @ 0.1 SMILES: NNN=NN=NNCCC=[NH1] FDA Approved: False Molecular Formula: C3H10N8 Molecular Weight: 158.169 DiffDock Confidence: -1.96 GNINA Minimized Affinity: -3.76176 GNINA Scored Affinity: -1.01613 Adjusted Dock Score: 0.6866254545454546 Good Docking Quality: False Synthesis Accessibility Score: 5.267840534808396 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10256410256410256 Overall Score: 0.5668502600656409 Epoxide Ring Present: False PAINS: True logP: -0.2716300000000002 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1396854589752698 TPSA: 123.37 AMES: 0.9996713042259217 BBB Martins: 0.5583148181438446 Bioavailability Ma: 0.9866560339927674 Carcinogens Lagunin: 0.9678969383239746 ClinTox: 0.11093784822151065 Top Similarities: [ { "cid": 146569356, "canonical_smiles": "C=C(NN)N=NC(=NN)NN", "iupac_name": "(3Z)-1,2-diamino-3-(1-hydrazinylethenylimino)guanidine", "tanimoto_similarity": 0.10256410256410256 }, { "cid": 89216623, "canonical_smiles": "C=NC(=NN)NNC(=NN)N", "iupac_name": "2-amino-1-[[(E)-C-aminocarbonohydrazonoyl]amino]-3-methylideneguanidine", "tanimoto_similarity": 0.075 }, { "cid": 24192668, "canonical_smiles": "CN=C(N)N.C1(=NNN=N1)N", "iupac_name": "2-methylguanidine;2H-tetrazol-5-amine", "tanimoto_similarity": 0.07142857142857142 } ]
184	C6H12N4O	-1.35	-2.22449	4.3229387978356915	Moderate	0.13043478260869565	False	True
AI Model: v2 @ 0.4 SMILES: CNN=CN=NCCCC=O FDA Approved: False Molecular Formula: C6H12N4O Molecular Weight: 156.18900000000002 DiffDock Confidence: -1.35 GNINA Minimized Affinity: -2.22449 GNINA Scored Affinity: 6.66947 Adjusted Dock Score: 0.6472495454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.3229387978356915 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13043478260869565 Overall Score: 0.5664343375404103 Epoxide Ring Present: False PAINS: True logP: 0.5803999999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.15255123295164896 TPSA: 66.18 AMES: 0.9720067620277405 BBB Martins: 0.7672829151153564 Bioavailability Ma: 0.9152962803840637 Carcinogens Lagunin: 0.787891173362732 ClinTox: 0.020582089386880397 Top Similarities: [ { "cid": 15322729, "canonical_smiles": "CCCCCNC(=O)N=[N+]=[N-]", "iupac_name": "1-diazo-3-pentylurea", "tanimoto_similarity": 0.13043478260869565 }, { "cid": 2737015, "canonical_smiles": "C1COCCN1CCN=[N+]=[N-]", "iupac_name": "4-(2-azidoethyl)morpholine", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 67278374, "canonical_smiles": "CC(C)(C)N1N=C(N=N1)CO", "iupac_name": "(2-tert-butyltetrazol-5-yl)methanol", "tanimoto_similarity": 0.06666666666666667 } ]
185	C6H13N3O2	-2.14	-2.69748	4.069055720912614	Moderate	0.17073170731707318	False	False
AI Model: v4 @ 0.7 SMILES: CCNN(NC=O)CCC=O FDA Approved: False Molecular Formula: C6H13N3O2 Molecular Weight: 159.18899999999996 DiffDock Confidence: -2.14 GNINA Minimized Affinity: -2.69748 GNINA Scored Affinity: 19.79313 Adjusted Dock Score: 0.6292490909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.069055720912614 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17073170731707318 Overall Score: 0.5664204269459675 Epoxide Ring Present: False PAINS: False logP: -0.9370999999999996 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.37169050330394093 TPSA: 61.44 AMES: 0.9560500621795655 BBB Martins: 0.7138755559921265 Bioavailability Ma: 0.9295047044754028 Carcinogens Lagunin: 0.9620860934257507 ClinTox: 0.10601825006306172 Top Similarities: [ { "cid": 82746, "canonical_smiles": "CCCCCN(C(=O)N)N=O", "iupac_name": "1-nitroso-1-pentylurea", "tanimoto_similarity": 0.17073170731707318 }, { "cid": 39589, "canonical_smiles": "CCN(CC)C(=O)N(C)N=O", "iupac_name": "1,1-diethyl-3-methyl-3-nitrosourea", "tanimoto_similarity": 0.15789473684210525 }, { "cid": 10197817, "canonical_smiles": "CCOC(=O)CN(C)C(=N)N", "iupac_name": "ethyl 2-[carbamimidoyl(methyl)amino]acetate", "tanimoto_similarity": 0.14634146341463414 } ]
186	C13H24N3O3-	-3.2	-4.72224	4.829551522628375	Moderate	0.11267605633802817	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)CC1CCC1CCC=C(C=O)COCC[O-1] FDA Approved: False Molecular Formula: C13H24N3O3- Molecular Weight: 270.35299999999995 DiffDock Confidence: -3.2 GNINA Minimized Affinity: -4.72224 GNINA Scored Affinity: 2.91292 Adjusted Dock Score: 0.6682836363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.829551522628375 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11267605633802817 Overall Score: 0.5661846271397706 Epoxide Ring Present: False PAINS: False logP: -0.6555999999999986 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.17953315368625708 TPSA: 104.64 AMES: 0.9621602535247803 BBB Martins: 0.6280921101570129 Bioavailability Ma: 0.9318357944488526 Carcinogens Lagunin: 0.9152163147926331 ClinTox: 0.40847249925136564 Top Similarities: [ { "cid": 3022922, "canonical_smiles": "CC(N1CCNC1=O)[N+](C)(C)CCOC(=O)C(=C)C", "iupac_name": "dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-[1-(2-oxoimidazolidin-1-yl)ethyl]azanium", "tanimoto_similarity": 0.11267605633802817 }, { "cid": 44150658, "canonical_smiles": "CC(=C)C(=O)OCC[N+](C)(C)CCN1CCNC1=O", "iupac_name": "dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-[2-(2-oxoimidazolidin-1-yl)ethyl]azanium", "tanimoto_similarity": 0.1 }, { "cid": 166444500, "canonical_smiles": "CCN(CC)C(=[N+](CC)CC)ON1C(=O)CCC1=O", "iupac_name": "[diethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-diethylazanium", "tanimoto_similarity": 0.09523809523809523 } ]
187	C13H29N5O	-3.32	-3.72692	4.021953493733816	Moderate	0.21052631578947367	False	True
AI Model: v4 @ 0.7 SMILES: CCN=NC(CNCCNC)(C)CCNCC(C)=O FDA Approved: False Molecular Formula: C13H29N5O Molecular Weight: 271.409 DiffDock Confidence: -3.32 GNINA Minimized Affinity: -3.72692 GNINA Scored Affinity: -0.04035 Adjusted Dock Score: 0.6170418181818181 Good Docking Quality: False Synthesis Accessibility Score: 4.021953493733816 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.21052631578947367 Overall Score: 0.5655016071036292 Epoxide Ring Present: False PAINS: True logP: 0.5949000000000013 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.35860445743127684 TPSA: 77.88 AMES: 0.22893044650554656 BBB Martins: 0.3816102251410484 Bioavailability Ma: 0.9233610391616821 Carcinogens Lagunin: 0.6043160259723663 ClinTox: 0.06535947546362877 Top Similarities: [ { "cid": 57673011, "canonical_smiles": "CC(C)N1CCN(CC1)C(=O)CNCCNCCN", "iupac_name": "2-[2-(2-aminoethylamino)ethylamino]-1-(4-propan-2-ylpiperazin-1-yl)ethanone", "tanimoto_similarity": 0.21052631578947367 }, { "cid": 10635856, "canonical_smiles": "CCCCNC(=O)N1CCNCCNCCNCC1", "iupac_name": "N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide", "tanimoto_similarity": 0.17857142857142858 }, { "cid": 12109239, "canonical_smiles": "CC(=NN)C(C)(C)NCCCNC(C)(C)C(=NO)C", "iupac_name": "(NE)-N-[3-[3-[[(3E)-3-hydrazinylidene-2-methylbutan-2-yl]amino]propylamino]-3-methylbutan-2-ylidene]hydroxylamine", "tanimoto_similarity": 0.16981132075471697 } ]
188	C8H14N4O2	-1.12	-3.322	5.322485611938771	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)NCC1CC2[C@H1]1C2C(=O)C=O FDA Approved: False Molecular Formula: C8H14N4O2 Molecular Weight: 198.22599999999997 DiffDock Confidence: -1.12 GNINA Minimized Affinity: -3.322 GNINA Scored Affinity: 0.43102 Adjusted Dock Score: 0.7086363636363635 Good Docking Quality: False Synthesis Accessibility Score: 5.322485611938771 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5645584005427747 Epoxide Ring Present: False PAINS: False logP: -1.8094999999999994 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.20820602825674622 TPSA: 101.44999999999999 AMES: 0.9936851859092712 BBB Martins: 0.684502100944519 Bioavailability Ma: 0.9525237679481506 Carcinogens Lagunin: 0.8785234928131104 ClinTox: 0.23336816914379596 Top Similarities: []
189	C9H17N3O	-1.47	-3.34638	4.852876898869687	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CC1CC2[C@H1]1C2C(=O)CC FDA Approved: False Molecular Formula: C9H17N3O Molecular Weight: 183.25499999999994 DiffDock Confidence: -1.47 GNINA Minimized Affinity: -3.34638 GNINA Scored Affinity: 10.56308 Adjusted Dock Score: 0.6922445454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.852876898869687 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.564339467903906 Epoxide Ring Present: False PAINS: False logP: -0.10300000000000042 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.47123595741574725 TPSA: 72.35 AMES: 0.6899242699146271 BBB Martins: 0.8628289341926575 Bioavailability Ma: 0.9703384757041931 Carcinogens Lagunin: 0.46581204533576964 ClinTox: 0.19326349198818207 Top Similarities: []
190	C5H12N3O2-	-1.67	-3.15019	5.151619366675513	Moderate	0.125	False	False
AI Model: v3 @ 0.4 SMILES: NCN(N1CCC[O-1])CO1 FDA Approved: False Molecular Formula: C5H12N3O2- Molecular Weight: 146.17 DiffDock Confidence: -1.67 GNINA Minimized Affinity: -3.15019 GNINA Scored Affinity: -0.02091 Adjusted Dock Score: 0.6733268181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.151619366675513 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.5641542236698371 Epoxide Ring Present: False PAINS: False logP: -1.9252999999999985 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5003411644125996 TPSA: 64.79 AMES: 0.9970342516899109 BBB Martins: 0.8690988779067993 Bioavailability Ma: 0.985598111152649 Carcinogens Lagunin: 0.9549628376960755 ClinTox: 0.3266915425658226 Top Similarities: [ { "cid": 139591973, "canonical_smiles": "C(CNCCNC(=O)[O-])N", "iupac_name": "N-[2-(2-aminoethylamino)ethyl]carbamate", "tanimoto_similarity": 0.125 }, { "cid": 139591975, "canonical_smiles": "C(CN(CCN)C(=O)[O-])N", "iupac_name": "N,N-bis(2-aminoethyl)carbamate", "tanimoto_similarity": 0.10810810810810811 }, { "cid": 54491034, "canonical_smiles": "CCC(=O)[N+](C)(C(=O)N)N", "iupac_name": "amino-carbamoyl-methyl-propanoylazanium", "tanimoto_similarity": 0.075 } ]
191	C14H25N6O2	-1.91	-4.01643	5.751780725827838	Moderate	0.09523809523809523	False	False
AI Model: v1 @ 1.0 SMILES: NN(N)NCOC1[C@H1]C1CC2CN2N=COCCCC=3CC=3 FDA Approved: False Molecular Formula: C14H25N6O2 Molecular Weight: 309.39400000000006 DiffDock Confidence: -1.91 GNINA Minimized Affinity: -4.01643 GNINA Scored Affinity: 0.5107 Adjusted Dock Score: 0.7007013636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.751780725827838 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09523809523809523 Overall Score: 0.564146473408732 Epoxide Ring Present: False PAINS: False logP: -0.13830999999999882 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.06739811827808546 TPSA: 101.14000000000001 AMES: 0.9795483112335205 BBB Martins: 0.4785469174385071 Bioavailability Ma: 0.9279814958572388 Carcinogens Lagunin: 0.7597400426864624 ClinTox: 0.425080743432045 Top Similarities: [ { "cid": 4119133, "canonical_smiles": "CCN(CC)CCNC1=[N+](C2=C(N1)N(C(=O)N(C2=O)C)C)C", "iupac_name": "8-[2-(diethylamino)ethylamino]-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 4535354, "canonical_smiles": "CC(C)CN1C2=C(N=C1NCC[NH+](C)C)N(C(=O)NC2=O)C", "iupac_name": "dimethyl-[2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]amino]ethyl]azanium", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 6997258, "canonical_smiles": "CCCCN1C2=C(N=C1NCC[NH+](C)C)N(C(=O)NC2=O)C", "iupac_name": "2-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium", "tanimoto_similarity": 0.09090909090909091 } ]
192	C20H44N13O2	-2.49	-4.92088	5.463817248057277	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CCNC(NCCC=1CNNC=1N)NCNC=NNNNCCOCCCNC2[C@@H1]CNCC2=O FDA Approved: False Molecular Formula: C20H44N13O2 Molecular Weight: 498.66100000000034 DiffDock Confidence: -2.49 GNINA Minimized Affinity: -4.92088 GNINA Scored Affinity: 22.08938 Adjusted Dock Score: 0.7128127272727274 Good Docking Quality: False Synthesis Accessibility Score: 5.463817248057277 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5641323338815555 Epoxide Ring Present: False PAINS: False logP: -4.442410000000005 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 12.0 Lipinski: 2.0 QED: 0.023790789084886597 TPSA: 197.01 AMES: 0.9405227303504944 BBB Martins: 0.26481411010026934 Bioavailability Ma: 0.6829738855361939 Carcinogens Lagunin: 0.537200191617012 ClinTox: 0.32092838138341906 Top Similarities: []
193	C12H16NO3	-1.83	-3.6314	5.396977359661965	Moderate	0.09090909090909091	False	False
AI Model: v2 @ 0.7 SMILES: C12NC[C@H1]C(CCC=O)C1[C@@H1][C@H1]COC2=O FDA Approved: False Molecular Formula: C12H16NO3 Molecular Weight: 222.26399999999998 DiffDock Confidence: -1.83 GNINA Minimized Affinity: -3.6314 GNINA Scored Affinity: 0.08669 Adjusted Dock Score: 0.6871999999999999 Good Docking Quality: False Synthesis Accessibility Score: 5.396977359661965 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09090909090909091 Overall Score: 0.5626057556438755 Epoxide Ring Present: False PAINS: False logP: 0.33936999999999995 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5523813136559024 TPSA: 55.4 AMES: 0.693393099308014 BBB Martins: 0.763003796339035 Bioavailability Ma: 0.8597328901290894 Carcinogens Lagunin: 0.16450252048671246 ClinTox: 0.21901101917028426 Top Similarities: [ { "cid": 135039229, "canonical_smiles": "CC1=C(C2(C3C2CN(C1C3)C(=O)OC)[O])C", "iupac_name": null, "tanimoto_similarity": 0.09090909090909091 }, { "cid": 135017039, "canonical_smiles": "CN1C(=O)C2CC3C(C2C1=O)CCCC3[O-]", "iupac_name": "(3aR,8aS,8bS)-2-methyl-1,3-dioxo-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-c]pyrrol-5-olate", "tanimoto_similarity": 0.078125 }, { "cid": 135031820, "canonical_smiles": "CC(C)(C)OC(=O)N(CC1=CC=CC=C1)[O]", "iupac_name": null, "tanimoto_similarity": 0.06349206349206349 } ]
194	C26H52N6O5P	-2.65	-6.18024	6.9743514876997414	Difficult	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)COCCC(CC2CCC)C(CNCCNCCCCC[NH1]C3C=C2O3)COOPCC[C@@H1]CO1 FDA Approved: False Molecular Formula: C26H52N6O5P Molecular Weight: 559.7130000000002 DiffDock Confidence: -2.65 GNINA Minimized Affinity: -6.18024 GNINA Scored Affinity: -4.98112 Adjusted Dock Score: 0.7620563636363638 Good Docking Quality: False Synthesis Accessibility Score: 6.9743514876997414 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5625732699703089 Epoxide Ring Present: False PAINS: False logP: 2.3438900000000045 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 5.0 Lipinski: 2.0 QED: 0.1946182667816711 TPSA: 123.53000000000002 AMES: 0.6120822191238403 BBB Martins: 0.12204544171690941 Bioavailability Ma: 0.7182773113250732 Carcinogens Lagunin: 0.20239712446928024 ClinTox: 0.2922564893960953 Top Similarities: []
195	C11H22N4O2	-2.26	-3.70322	4.289987009815735	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)NCC1CC[C@H1]1COCCC(=O)C=C FDA Approved: False Molecular Formula: C11H22N4O2 Molecular Weight: 242.32299999999995 DiffDock Confidence: -2.26 GNINA Minimized Affinity: -3.70322 GNINA Scored Affinity: 9.9122 Adjusted Dock Score: 0.6689645454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.289987009815735 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.561716132105105 Epoxide Ring Present: False PAINS: False logP: -0.27160000000000095 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.22291856007136637 TPSA: 93.61000000000001 AMES: 0.9822467803955078 BBB Martins: 0.7070352435112 Bioavailability Ma: 0.9607542753219604 Carcinogens Lagunin: 0.8764517068862915 ClinTox: 0.2812935382127762 Top Similarities: []
196	C22H37N5O2	-2.95	-4.27453	5.135515746883565	Moderate	0.15730337078651685	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NCC2CC[C@H1]2C(C(=O)CCCCCCCC[NH1]C3C=C3)CC=C1C=O FDA Approved: False Molecular Formula: C22H37N5O2 Molecular Weight: 403.5710000000001 DiffDock Confidence: -2.95 GNINA Minimized Affinity: -4.27453 GNINA Scored Affinity: 60.99339 Adjusted Dock Score: 0.6604331818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.135515746883565 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15730337078651685 Overall Score: 0.5609767238690498 Epoxide Ring Present: False PAINS: False logP: 2.1279999999999992 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.17141459360070022 TPSA: 99.49000000000001 AMES: 0.8974943280220031 BBB Martins: 0.6656120240688324 Bioavailability Ma: 0.7282523870468139 Carcinogens Lagunin: 0.6147147595882416 ClinTox: 0.6652422904968261 Top Similarities: [ { "cid": 117849596, "canonical_smiles": "CCCCNC1=NC=C(C(=N1)NC2CCC(CC2)O)C(=O)NC3CCCCCC3", "iupac_name": "2-(butylamino)-N-cycloheptyl-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide", "tanimoto_similarity": 0.15730337078651685 }, { "cid": 117849564, "canonical_smiles": "CCCCNC1=NC=C(C(=N1)NC2CCC(CC2)O)C(=O)NCC3CCCCC3", "iupac_name": "2-(butylamino)-N-(cyclohexylmethyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide", "tanimoto_similarity": 0.14893617021276595 }, { "cid": 57401197, "canonical_smiles": "CC(C(=O)NC(C(=O)NC1CCCN(C1)CCC2=CC=NC=C2)C(C)(C)C)NC", "iupac_name": "(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide", "tanimoto_similarity": 0.11224489795918367 } ]
197	C9H22N8O2	-2.56	-4.37036	5.512375905792381	Moderate	0.109375	False	True
AI Model: v4 @ 1.0 SMILES: CNNC(NNN=NCNN)CC[C@@H1]([C@@H1]=O)C[C@@H1]=O FDA Approved: False Molecular Formula: C9H22N8O2 Molecular Weight: 274.329 DiffDock Confidence: -2.56 GNINA Minimized Affinity: -4.37036 GNINA Scored Affinity: 5.3974 Adjusted Dock Score: 0.6842890909090908 Good Docking Quality: False Synthesis Accessibility Score: 5.512375905792381 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.109375 Overall Score: 0.5609191389621895 Epoxide Ring Present: False PAINS: True logP: -1.896999999999996 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.075078624774708 TPSA: 145.03 AMES: 0.9983587026596069 BBB Martins: 0.23855601027607917 Bioavailability Ma: 0.9729211211204529 Carcinogens Lagunin: 0.9862346410751343 ClinTox: 0.3887551486492157 Top Similarities: [ { "cid": 141224278, "canonical_smiles": "CCOC(=O)C(CCCN=C(N)N)N(N)N=C(N)N", "iupac_name": "ethyl (2S)-2-[amino-(diaminomethylideneamino)amino]-5-(diaminomethylideneamino)pentanoate", "tanimoto_similarity": 0.109375 }, { "cid": 144561712, "canonical_smiles": "CC.C(CC(=NN)NN)CN(C1C(=O)NC(=O)N1)N", "iupac_name": "N,N'-diamino-4-[amino-(2,5-dioxoimidazolidin-4-yl)amino]butanimidamide;ethane", "tanimoto_similarity": 0.1 } ]
198	C11H22N2NaO2P+	-1.28	-3.43035	5.41114747292031	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: N1CCC(N)[C@H1]CCCCC1C=O.[Na+1].C(P)=O FDA Approved: False Molecular Formula: C11H22N2NaO2P+ Molecular Weight: 268.273 DiffDock Confidence: -1.28 GNINA Minimized Affinity: -3.43035 GNINA Scored Affinity: -2.42743 Adjusted Dock Score: 0.7055613636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.41114747292031 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5605893869654073 Epoxide Ring Present: False PAINS: False logP: -2.305109999999997 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3185002741402975 TPSA: 72.19 AMES: 0.6159498542547226 BBB Martins: 0.20007962137460708 Bioavailability Ma: 0.7813035845756531 Carcinogens Lagunin: 0.30652122795581815 ClinTox: 0.2879185527563095 Top Similarities: []
199	C7H13N4	-1.51	-3.07808	5.086639045974649	Moderate	0.06666666666666667	False	False
AI Model: v2 @ 1.0 SMILES: NCC=NC=NCCCN=[C@@H1] FDA Approved: False Molecular Formula: C7H13N4 Molecular Weight: 153.209 DiffDock Confidence: -1.51 GNINA Minimized Affinity: -3.07808 GNINA Scored Affinity: 1.27235 Adjusted Dock Score: 0.6780490909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.086639045974649 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06666666666666667 Overall Score: 0.5599177080692503 Epoxide Ring Present: False PAINS: False logP: 0.011900000000000022 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.32594960597018685 TPSA: 63.099999999999994 AMES: 0.9102919459342956 BBB Martins: 0.6737671554088592 Bioavailability Ma: 0.926871383190155 Carcinogens Lagunin: 0.6937955915927887 ClinTox: 0.18736213874071836 Top Similarities: [ { "cid": 639037, "canonical_smiles": "CC=CCC1=[N+](N=NN1C)C", "iupac_name": "5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 22974460, "canonical_smiles": "C1C[NH+]=C(N1)CC2=NCCN2", "iupac_name": "2-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4,5-dihydro-1H-imidazole", "tanimoto_similarity": 0.020833333333333332 }, { "cid": 22402144, "canonical_smiles": "CC1=N[N+]2(CN(NC2=C1)C)C", "iupac_name": "2,4,6-trimethyl-1,3-dihydropyrazolo[5,1-c][1,2,4]triazol-4-ium", "tanimoto_similarity": 0.02040816326530612 } ]
200	C12H26N5OP	-2.36	-3.71951	5.608433826161036	Moderate	0.19718309859154928	False	False
AI Model: v4 @ 1.0 SMILES: CNNCCNC1=CNNCC(CC(C)C=O)C1P FDA Approved: False Molecular Formula: C12H26N5OP Molecular Weight: 287.348 DiffDock Confidence: -2.36 GNINA Minimized Affinity: -3.71951 GNINA Scored Affinity: 3.98269 Adjusted Dock Score: 0.664705 Good Docking Quality: False Synthesis Accessibility Score: 5.608433826161036 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.19718309859154928 Overall Score: 0.559226074207376 Epoxide Ring Present: False PAINS: False logP: -0.6657999999999981 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.17646839501012004 TPSA: 77.22 AMES: 0.9165600657463073 BBB Martins: 0.21359042078256607 Bioavailability Ma: 0.8867293953895569 Carcinogens Lagunin: 0.865692925453186 ClinTox: 0.1886129394173622 Top Similarities: [ { "cid": 156794675, "canonical_smiles": "CC(C)NCCC1=CN(N=N1)CCCNC=O.CP", "iupac_name": "methylphosphane;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide", "tanimoto_similarity": 0.19718309859154928 }, { "cid": 163400202, "canonical_smiles": "CC.CCNCCCN1C=C(N=N1)CNC(=O)PC", "iupac_name": "ethane;N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-1-methylphosphanylformamide", "tanimoto_similarity": 0.13157894736842105 } ]
201	C6H10N2O2	-1.24	-2.91634	4.891413463235898	Moderate	0.0	False	False
AI Model: v2 @ 0.7 SMILES: CNC=NC(CC=O)C=O FDA Approved: False Molecular Formula: C6H10N2O2 Molecular Weight: 142.158 DiffDock Confidence: -1.24 GNINA Minimized Affinity: -2.91634 GNINA Scored Affinity: 0.59807 Adjusted Dock Score: 0.6841972727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.891413463235898 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5582523725341517 Epoxide Ring Present: False PAINS: False logP: -0.6094000000000002 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.31629360260825884 TPSA: 58.53 AMES: 0.6839081823825837 BBB Martins: 0.7701877355575562 Bioavailability Ma: 0.8547945976257324 Carcinogens Lagunin: 0.4511168718338013 ClinTox: 0.04606964141130447 Top Similarities: []
202	C9H17N5O4	-1.79	-4.65276	6.954479757766766	Difficult	0.08108108108108109	False	False
AI Model: v2 @ 0.1 SMILES: C1NN2[C@H1]N(CCC[NH1]2)[C@H1]CO[C@@H1]1OCON=O FDA Approved: False Molecular Formula: C9H17N5O4 Molecular Weight: 259.266 DiffDock Confidence: -1.79 GNINA Minimized Affinity: -4.65276 GNINA Scored Affinity: 2.80826 Adjusted Dock Score: 0.7356254545454546 Good Docking Quality: False Synthesis Accessibility Score: 6.954479757766766 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.08108108108108109 Overall Score: 0.5579969352218906 Epoxide Ring Present: False PAINS: False logP: -0.6872199999999984 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2968515596269434 TPSA: 87.66 AMES: 0.9954627394676209 BBB Martins: 0.5438778936862946 Bioavailability Ma: 0.9766343355178833 Carcinogens Lagunin: 0.6839453935623169 ClinTox: 0.25512665361166 Top Similarities: [ { "cid": 9881615, "canonical_smiles": "CC(=O)NC1C(C(C(CN1)C(=O)O)N=C(N)N)O", "iupac_name": "(3R,4S,5S,6R)-6-acetamido-4-(diaminomethylideneamino)-5-hydroxypiperidine-3-carboxylic acid", "tanimoto_similarity": 0.08108108108108109 }, { "cid": 49842364, "canonical_smiles": "C(CCNC(=O)OCCN=[N+]=[N-])CC(C(=O)O)N", "iupac_name": "(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid", "tanimoto_similarity": 0.06578947368421052 }, { "cid": 132277017, "canonical_smiles": "C(CC(C(=O)O)N)CC(C(=O)OCCN=[N+]=[N-])N", "iupac_name": "(2S)-2,6-diamino-7-(2-azidoethoxy)-7-oxoheptanoic acid", "tanimoto_similarity": 0.056338028169014086 } ]
203	C7H21N7O	-2.01	-3.90665	5.094646321055359	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNNCNNC(C)C)C=O FDA Approved: False Molecular Formula: C7H21N7O Molecular Weight: 219.29300000000003 DiffDock Confidence: -2.01 GNINA Minimized Affinity: -3.90665 GNINA Scored Affinity: 0.03862 Adjusted Dock Score: 0.6907113636363635 Good Docking Quality: False Synthesis Accessibility Score: 5.094646321055359 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5579702458957394 Epoxide Ring Present: False PAINS: False logP: -2.7056999999999967 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.09216676251821608 TPSA: 101.28 AMES: 0.9879224419593811 BBB Martins: 0.17782972678542136 Bioavailability Ma: 0.9748774170875549 Carcinogens Lagunin: 0.9803802251815796 ClinTox: 0.05863894671201706 Top Similarities: []
204	C4H8N2NaO2+	-1.04	-2.43956	5.353629405826955	Moderate	0.11428571428571428	False	False
AI Model: v3 @ 0.4 SMILES: NC=C=O.CC[Na+1]N=O FDA Approved: False Molecular Formula: C4H8N2NaO2+ Molecular Weight: 139.11 DiffDock Confidence: -1.04 GNINA Minimized Affinity: -2.43956 GNINA Scored Affinity: 24.32274 Adjusted Dock Score: 0.6725254545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.353629405826955 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11428571428571428 Overall Score: 0.5575370824679147 Epoxide Ring Present: False PAINS: False logP: -2.514599999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2606133293313992 TPSA: 72.52000000000001 AMES: 0.9948870897293091 BBB Martins: 0.7663517713546752 Bioavailability Ma: 0.9271371126174927 Carcinogens Lagunin: 0.9222353816032409 ClinTox: 0.1347230289131403 Top Similarities: [ { "cid": 54611652, "canonical_smiles": "CC(=NNC)C(=O)O.[Na+]", "iupac_name": "sodium;(2Z)-2-(methylhydrazinylidene)propanoic acid", "tanimoto_similarity": 0.11428571428571428 }, { "cid": 162134568, "canonical_smiles": "C(CC(=O)N)C(=O)N.[Na]", "iupac_name": null, "tanimoto_similarity": 0.10344827586206896 }, { "cid": 135580630, "canonical_smiles": "CC(=NO)C(=NO)C.[Na+]", "iupac_name": "sodium;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine", "tanimoto_similarity": 0.06896551724137931 } ]
205	C14H37N9O2S	-2.84	-4.66343	4.924123944998403	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCNCCNNCNC=O)CNCCCCNCCS=O FDA Approved: False Molecular Formula: C14H37N9O2S Molecular Weight: 395.57800000000026 DiffDock Confidence: -2.84 GNINA Minimized Affinity: -4.66343 GNINA Scored Affinity: 23.55039 Adjusted Dock Score: 0.6836104545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.924123944998403 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5571440411212476 Epoxide Ring Present: False PAINS: False logP: -4.124399999999997 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 10.0 Lipinski: 3.0 QED: 0.028873136629968765 TPSA: 142.41 AMES: 0.9635114550590516 BBB Martins: 0.3370408102869987 Bioavailability Ma: 0.5831766247749328 Carcinogens Lagunin: 0.8106091618537903 ClinTox: 0.14877243330702186 Top Similarities: []
206	C13H30N9O3	-2.36	-4.64998	5.624095802220595	Moderate	0.0	False	True
AI Model: v4 @ 0.7 SMILES: CNNCN(CNCNNCNC)OC[C@@H1]CN=NC(CC=O)C=O FDA Approved: False Molecular Formula: C13H30N9O3 Molecular Weight: 360.4430000000001 DiffDock Confidence: -2.36 GNINA Minimized Affinity: -4.64998 GNINA Scored Affinity: 13.24479 Adjusted Dock Score: 0.7069990909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.624095802220595 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5567917245971181 Epoxide Ring Present: False PAINS: True logP: -2.5098099999999928 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.04803577910254719 TPSA: 143.51 AMES: 0.9922657370567322 BBB Martins: 0.12614635564386845 Bioavailability Ma: 0.8871912717819214 Carcinogens Lagunin: 0.982385003566742 ClinTox: 0.18035753518342973 Top Similarities: []
207	C12H21N8O3	-1.73	-4.53405	6.406661573144497	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: N=1NCCN(NC[NH1]C([C@H1]2)C=12)CNC([NH1]CC=O)[C@@H1](C=O)N=O FDA Approved: False Molecular Formula: C12H21N8O3 Molecular Weight: 325.35300000000007 DiffDock Confidence: -1.73 GNINA Minimized Affinity: -4.53405 GNINA Scored Affinity: 8.64431 Adjusted Dock Score: 0.7332295454545454 Good Docking Quality: False Synthesis Accessibility Score: 6.406661573144497 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5564511695866879 Epoxide Ring Present: False PAINS: False logP: -3.118609999999995 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.16915584019893926 TPSA: 139.32 AMES: 0.9986277103424073 BBB Martins: 0.29193367063999176 Bioavailability Ma: 0.8758641362190247 Carcinogens Lagunin: 0.9567320227622986 ClinTox: 0.17921266332268715 Top Similarities: []
208	C8H18N5O4	-1.8	-3.97438	5.5619863960677804	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: CNN1NC(CCC[NH1]1)[C@H1]OO[C@@H1](OC)N=O FDA Approved: False Molecular Formula: C8H18N5O4 Molecular Weight: 248.263 DiffDock Confidence: -1.8 GNINA Minimized Affinity: -3.97438 GNINA Scored Affinity: 24.99843 Adjusted Dock Score: 0.7042900000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.5619863960677804 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5564110245318271 Epoxide Ring Present: False PAINS: False logP: -0.5992099999999989 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.23778202136858168 TPSA: 96.45000000000002 AMES: 0.9995850920677185 BBB Martins: 0.48969661761075256 Bioavailability Ma: 0.9778069734573365 Carcinogens Lagunin: 0.9026358366012573 ClinTox: 0.34388877674937246 Top Similarities: []
209	C8H12N3O5	-2.06	-3.76158	5.3934529448690895	Moderate	0.07142857142857142	False	True
AI Model: v2 @ 1.0 SMILES: CCN=NN(CC=O)O[C@@H1][C@@H1](C=O)OC=O FDA Approved: False Molecular Formula: C8H12N3O5 Molecular Weight: 230.2 DiffDock Confidence: -2.06 GNINA Minimized Affinity: -3.76158 GNINA Scored Affinity: 11.70495 Adjusted Dock Score: 0.6816172727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.3934529448690895 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07142857142857142 Overall Score: 0.5561332253232555 Epoxide Ring Present: False PAINS: True logP: -0.29171000000000014 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.29031754431149454 TPSA: 97.63000000000002 AMES: 0.9974166274070739 BBB Martins: 0.8860888481140137 Bioavailability Ma: 0.9485325574874878 Carcinogens Lagunin: 0.9170944094657898 ClinTox: 0.2589093565940857 Top Similarities: [ { "cid": 139245396, "canonical_smiles": "CC(=O)NC([C](CC(=O)N)C(=O)O)C(=O)N", "iupac_name": null, "tanimoto_similarity": 0.07142857142857142 }, { "cid": 153913190, "canonical_smiles": "CNC(=O)OC(=O)N1CCN(CC1)C(=O)[O-]", "iupac_name": "4-(methylcarbamoyloxycarbonyl)piperazine-1-carboxylate", "tanimoto_similarity": 0.07142857142857142 }, { "cid": 153773067, "canonical_smiles": "CC(C)OC1=C(C(=O)NNN1OC)C(=O)[O-]", "iupac_name": "3-methoxy-6-oxo-4-propan-2-yloxy-1,2-dihydrotriazine-5-carboxylate", "tanimoto_similarity": 0.06349206349206349 } ]
210	C12H22N4O2S	-2.19	-4.62069	5.870583797308234	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NCCC2C[C@H1]2C(CCC=O)CC=C1S=O FDA Approved: False Molecular Formula: C12H22N4O2S Molecular Weight: 286.40099999999995 DiffDock Confidence: -2.19 GNINA Minimized Affinity: -4.62069 GNINA Scored Affinity: 16.54464 Adjusted Dock Score: 0.7141677272727274 Good Docking Quality: False Synthesis Accessibility Score: 5.870583797308234 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5559738272315343 Epoxide Ring Present: False PAINS: False logP: -0.016800000000000537 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.33009467535854353 TPSA: 87.46000000000001 AMES: 0.9877377271652221 BBB Martins: 0.413499590754509 Bioavailability Ma: 0.8702667117118835 Carcinogens Lagunin: 0.683220112323761 ClinTox: 0.35118417739868163 Top Similarities: []
211	C12H30N8O2	-2.19	-2.89438	4.7722571973368835	Moderate	0.17307692307692307	False	False
AI Model: v4 @ 0.7 SMILES: CNCC(NNCCNNNCCCC)(N=O)CNC[C@@H1]=O FDA Approved: False Molecular Formula: C12H30N8O2 Molecular Weight: 318.4260000000001 DiffDock Confidence: -2.19 GNINA Minimized Affinity: -2.89438 GNINA Scored Affinity: 19.01115 Adjusted Dock Score: 0.6356990909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.7722571973368835 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17307692307692307 Overall Score: 0.5553380098338502 Epoxide Ring Present: False PAINS: False logP: -2.0498999999999947 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.07006744249959684 TPSA: 130.70999999999998 AMES: 0.9981869459152222 BBB Martins: 0.14763354696333408 Bioavailability Ma: 0.9229180812835693 Carcinogens Lagunin: 0.9939404129981995 ClinTox: 0.3057650446891785 Top Similarities: [ { "cid": 88049288, "canonical_smiles": "CC(=NN)C.CC(=NN)C.C(CCC(=O)NN)CC(=O)NN", "iupac_name": "hexanedihydrazide;propan-2-ylidenehydrazine", "tanimoto_similarity": 0.17307692307692307 }, { "cid": 129140902, "canonical_smiles": "C(CC(C=O)NNC(CCCNC(N)N)C=O)CNC(N)N", "iupac_name": "(2S)-5-(diaminomethylamino)-2-[2-[(2S)-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]pentanal", "tanimoto_similarity": 0.12727272727272726 }, { "cid": 89829873, "canonical_smiles": "C(CC(C(=O)C(=O)C(CCCNC(N)N)N)N)CNC(N)N", "iupac_name": "(4S,7S)-4,7-diamino-1,10-bis(diaminomethylamino)decane-5,6-dione", "tanimoto_similarity": 0.08928571428571429 } ]
212	C15H41N13O2	-2.86	-4.65462	4.976098589068691	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NCNC)NNNNCCNCCCNCCCNNCC=NOC=O FDA Approved: False Molecular Formula: C15H41N13O2 Molecular Weight: 435.5820000000002 DiffDock Confidence: -2.86 GNINA Minimized Affinity: -4.65462 GNINA Scored Affinity: 5.45093 Adjusted Dock Score: 0.6822100000000001 Good Docking Quality: False Synthesis Accessibility Score: 4.976098589068691 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5550787535762514 Epoxide Ring Present: False PAINS: False logP: -4.923700000000003 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 12.0 Lipinski: 2.0 QED: 0.01635034166360799 TPSA: 183.01999999999995 AMES: 0.9327745914459229 BBB Martins: 0.22922367714345454 Bioavailability Ma: 0.6589519858360291 Carcinogens Lagunin: 0.7656649082899094 ClinTox: 0.179222391708754 Top Similarities: []
213	C3H10N4O	-1.63	-2.47827	4.917488324311201	Moderate	0.15151515151515152	False	False
AI Model: v4 @ 1.0 SMILES: CNC(NNN)C=O FDA Approved: False Molecular Formula: C3H10N4O Molecular Weight: 118.14 DiffDock Confidence: -1.63 GNINA Minimized Affinity: -2.47827 GNINA Scored Affinity: -0.23203 Adjusted Dock Score: 0.644785 Good Docking Quality: False Synthesis Accessibility Score: 4.917488324311201 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15151515151515152 Overall Score: 0.5547822266314684 Epoxide Ring Present: False PAINS: False logP: -2.3012999999999995 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.14440640855549633 TPSA: 79.18 AMES: 0.9969125032424927 BBB Martins: 0.3446318119764328 Bioavailability Ma: 0.9789488434791564 Carcinogens Lagunin: 0.9900983214378357 ClinTox: 0.09364877282641829 Top Similarities: [ { "cid": 19908193, "canonical_smiles": "CCNNC(=O)NN", "iupac_name": "1-amino-3-(ethylamino)urea", "tanimoto_similarity": 0.15151515151515152 }, { "cid": 12603337, "canonical_smiles": "CN(C(=O)N(C)N)N", "iupac_name": "1,3-diamino-1,3-dimethylurea", "tanimoto_similarity": 0.10714285714285714 }, { "cid": 59550278, "canonical_smiles": "C(N)NC(=O)NCN", "iupac_name": "1,3-bis(aminomethyl)urea", "tanimoto_similarity": 0.10344827586206896 } ]
214	C13H17N6O3	-2.01	-4.55631	7.009098592098853	Difficult	0.13095238095238096	False	False
AI Model: v2 @ 1.0 SMILES: N1NC=CN(N)C2CN1[C@@H1][C@@H1][C@@H1]2[C@@H1][C@H1]OC[C@@H1]C3=NOC3=O FDA Approved: False Molecular Formula: C13H17N6O3 Molecular Weight: 305.3180000000001 DiffDock Confidence: -2.01 GNINA Minimized Affinity: -4.55631 GNINA Scored Affinity: 24.54166 Adjusted Dock Score: 0.7202413636363636 Good Docking Quality: False Synthesis Accessibility Score: 7.009098592098853 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.13095238095238096 Overall Score: 0.5542642192376301 Epoxide Ring Present: False PAINS: False logP: -1.1776499999999988 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.32002445863886647 TPSA: 104.44999999999999 AMES: 0.9052002549171447 BBB Martins: 0.6452587187290192 Bioavailability Ma: 0.8324698328971862 Carcinogens Lagunin: 0.3466460909694433 ClinTox: 0.5098968371748924 Top Similarities: [ { "cid": 59116160, "canonical_smiles": "C1=C(NC=N1)CC(COC=NC(CC2=CN=CN2)C(=O)[O-])N", "iupac_name": "2-[[2-amino-3-(1H-imidazol-5-yl)propoxy]methylideneamino]-3-(1H-imidazol-5-yl)propanoate", "tanimoto_similarity": 0.13095238095238096 }, { "cid": 123266095, "canonical_smiles": "CCCN1C(=CC(=N1)N=NC2=C(N(C(=O)N(C2=O)C)C)[O-])C", "iupac_name": "1,3-dimethyl-5-[(5-methyl-1-propylpyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate", "tanimoto_similarity": 0.13095238095238096 }, { "cid": 5460136, "canonical_smiles": "CC(=CCNC1=C2C(=NC=N1)N(C=N2)CC(C(=O)[O-])N)CO", "iupac_name": "(2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]propanoate", "tanimoto_similarity": 0.0989010989010989 } ]
215	C19H33N5O3	-2.27	-4.7586	6.912236265763087	Difficult	0.13131313131313133	False	False
AI Model: v1 @ 1.0 SMILES: N12C(N)(C)C=[C@H1]OCC3CC2N(N)CCCCC4CCOCOCN=C3C41 FDA Approved: False Molecular Formula: C19H33N5O3 Molecular Weight: 379.50500000000017 DiffDock Confidence: -2.27 GNINA Minimized Affinity: -4.7586 GNINA Scored Affinity: -1.48693 Adjusted Dock Score: 0.7164363636363638 Good Docking Quality: False Synthesis Accessibility Score: 6.912236265763087 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.13131313131313133 Overall Score: 0.5539975779325376 Epoxide Ring Present: False PAINS: False logP: 0.9905000000000015 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.6056949921576452 TPSA: 98.57000000000001 AMES: 0.4955319344997406 BBB Martins: 0.7077580749988556 Bioavailability Ma: 0.888124144077301 Carcinogens Lagunin: 0.07654117271304131 ClinTox: 0.6232600808143616 Top Similarities: [ { "cid": 54640716, "canonical_smiles": "CCCNC(=O)NC1CCC(OC1CO)CCN2C=C(N=N2)C3CCCC3", "iupac_name": "1-[(2R,3R,6S)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea", "tanimoto_similarity": 0.13131313131313133 }, { "cid": 44425139, "canonical_smiles": "CN1CCNC(C1)C2=NOC(=N2)C(CCCC3CCCCC3)CC(=O)NO", "iupac_name": "(3R)-6-cyclohexyl-N-hydroxy-3-[3-(4-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]hexanamide", "tanimoto_similarity": 0.12871287128712872 }, { "cid": 72548339, "canonical_smiles": "CCCCNC1=NC=C(C(=N1)NC2CCC(CC2)O)C(=O)NCCCCO", "iupac_name": "2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide", "tanimoto_similarity": 0.09183673469387756 } ]
216	C6H13N3O	-1.9	-3.27409	4.596300642723078	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NC(C)NCNOCC#[C@H1] FDA Approved: False Molecular Formula: C6H13N3O Molecular Weight: 143.19 DiffDock Confidence: -1.9 GNINA Minimized Affinity: -3.27409 GNINA Scored Affinity: 13.07624 Adjusted Dock Score: 0.6674586363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.596300642723078 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5539303215758509 Epoxide Ring Present: False PAINS: False logP: -1.0073999999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.19971019026119965 TPSA: 59.31 AMES: 0.9348153710365296 BBB Martins: 0.39074446856975553 Bioavailability Ma: 0.9769562602043151 Carcinogens Lagunin: 0.9315830945968628 ClinTox: 0.11616630349308252 Top Similarities: []
217	C7H15INO2-	-2.32	-3.15888	4.7189586783759125	Moderate	0.1282051282051282	False	False
AI Model: v3 @ 1.0 SMILES: NCC(CCCI)C(C[O-1])O FDA Approved: False Molecular Formula: C7H15INO2- Molecular Weight: 272.106 DiffDock Confidence: -2.32 GNINA Minimized Affinity: -3.15888 GNINA Scored Affinity: 5.84162 Adjusted Dock Score: 0.6412218181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.7189586783759125 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1282051282051282 Overall Score: 0.5533814248628197 Epoxide Ring Present: False PAINS: False logP: -0.5023 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.505570260604207 TPSA: 69.31 AMES: 0.5063553482294083 BBB Martins: 0.8142729163169861 Bioavailability Ma: 0.9494367837905884 Carcinogens Lagunin: 0.751738452911377 ClinTox: 0.1043138187378645 Top Similarities: [ { "cid": 23273640, "canonical_smiles": "C[N+](C)(C)CCOC(=O)CI", "iupac_name": "2-(2-iodoacetyl)oxyethyl-trimethylazanium", "tanimoto_similarity": 0.1282051282051282 }, { "cid": 90655236, "canonical_smiles": "C[N+](C)(CCCC(=O)O)CI", "iupac_name": "3-carboxypropyl-(iodomethyl)-dimethylazanium", "tanimoto_similarity": 0.125 }, { "cid": 148532027, "canonical_smiles": "CCCCC(C(=O)O)N[I-]C", "iupac_name": "2-(methyliodanuidylamino)hexanoic acid", "tanimoto_similarity": 0.11627906976744186 } ]
218	C12H32N12O	-3.08	-5.31918	5.644523742711559	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNN(CNCN)NC=C(CCCN)NCNCN=CNN1CN1O FDA Approved: False Molecular Formula: C12H32N12O Molecular Weight: 360.47100000000006 DiffDock Confidence: -3.08 GNINA Minimized Affinity: -5.31918 GNINA Scored Affinity: -1.83994 Adjusted Dock Score: 0.7014172727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.644523742711559 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5527095885458038 Epoxide Ring Present: False PAINS: False logP: -3.522599999999999 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.03329091487107004 TPSA: 166.06999999999996 AMES: 0.9862787246704101 BBB Martins: 0.2512026973068714 Bioavailability Ma: 0.8709629654884339 Carcinogens Lagunin: 0.836879026889801 ClinTox: 0.2689634099602699 Top Similarities: []
219	C16H32N4O	-3.01	-4.54075	4.713840019008831	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)CC1CC[C@H1]1COCCC(N)C(C)CCC2C=C2 FDA Approved: False Molecular Formula: C16H32N4O Molecular Weight: 296.45899999999995 DiffDock Confidence: -3.01 GNINA Minimized Affinity: -4.54075 GNINA Scored Affinity: 3.90928 Adjusted Dock Score: 0.6695340909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.713840019008831 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5526673808907129 Epoxide Ring Present: False PAINS: False logP: 1.3982999999999997 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.23195931306931833 TPSA: 90.53 AMES: 0.6358116090297699 BBB Martins: 0.9156955718994141 Bioavailability Ma: 0.9544440150260926 Carcinogens Lagunin: 0.6778337001800537 ClinTox: 0.5317347168922424 Top Similarities: []
220	C13H35N11O2	-3.23	-4.91784	4.934962714229173	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCNCNNNCNC=O)CNCCCCNNCC=O FDA Approved: False Molecular Formula: C13H35N11O2 Molecular Weight: 377.4980000000003 DiffDock Confidence: -3.23 GNINA Minimized Affinity: -4.91784 GNINA Scored Affinity: 0.00364 Adjusted Dock Score: 0.6756745454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.934962714229173 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5517448386736953 Epoxide Ring Present: False PAINS: False logP: -4.9041000000000015 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 11.0 Lipinski: 2.0 QED: 0.03772424890668633 TPSA: 166.47 AMES: 0.9865839958190918 BBB Martins: 0.17923345901072024 Bioavailability Ma: 0.7296735167503356 Carcinogens Lagunin: 0.9483585596084595 ClinTox: 0.11430115080438555 Top Similarities: []
221	C7H21N7O	-1.92	-3.20102	4.598628803606919	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNNN(NCCC)CNN(C)CN=O FDA Approved: False Molecular Formula: C7H21N7O Molecular Weight: 219.293 DiffDock Confidence: -1.92 GNINA Minimized Affinity: -3.20102 GNINA Scored Affinity: -0.95737 Adjusted Dock Score: 0.6631372727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.598628803606919 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5510696983036847 Epoxide Ring Present: False PAINS: False logP: -1.0401999999999976 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.21208767670260026 TPSA: 84.03 AMES: 0.9944404363632202 BBB Martins: 0.4466101206839085 Bioavailability Ma: 0.9644536137580871 Carcinogens Lagunin: 0.9970089793205261 ClinTox: 0.19378224834799768 Top Similarities: []
222	C7H22N8O	-2.12	-3.69971	4.9709753224914675	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NCNC)NN(CCN)NC=O FDA Approved: False Molecular Formula: C7H22N8O Molecular Weight: 234.308 DiffDock Confidence: -2.12 GNINA Minimized Affinity: -3.69971 GNINA Scored Affinity: -0.87434 Adjusted Dock Score: 0.675805 Good Docking Quality: False Synthesis Accessibility Score: 4.9709753224914675 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.551029353944634 Epoxide Ring Present: False PAINS: False logP: -3.8131999999999966 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.1104236280412502 TPSA: 118.50999999999999 AMES: 0.9804483652114868 BBB Martins: 0.3957520067691803 Bioavailability Ma: 0.9670974373817444 Carcinogens Lagunin: 0.9534241557121277 ClinTox: 0.07369928671978414 Top Similarities: []
223	C18H48N14O2	-4.29	-5.77955	4.611423915579241	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(NCCN)NNN(CCCN)CNCCCCNCCC(=O)CN(C)N(C1)CNO1 FDA Approved: False Molecular Formula: C18H48N14O2 Molecular Weight: 492.67800000000045 DiffDock Confidence: -4.29 GNINA Minimized Affinity: -5.77955 GNINA Scored Affinity: 20.50409 Adjusted Dock Score: 0.6618431818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.611423915579241 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5499442033911683 Epoxide Ring Present: False PAINS: False logP: -4.559600000000004 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.03519010484744011 TPSA: 187.54 AMES: 0.980481994152069 BBB Martins: 0.20521490834653378 Bioavailability Ma: 0.7904752194881439 Carcinogens Lagunin: 0.8222614347934722 ClinTox: 0.5715000107884407 Top Similarities: []
224	C12H35N15O2	-3.46	-5.06621	4.9130489874552925	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNNNNNNNNNNN(CNC=O)CCCCCCNCC=NC=O FDA Approved: False Molecular Formula: C12H35N15O2 Molecular Weight: 421.5150000000004 DiffDock Confidence: -3.46 GNINA Minimized Affinity: -5.06621 GNINA Scored Affinity: 1.27778 Adjusted Dock Score: 0.6709186363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.9130489874552925 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5491404694706905 Epoxide Ring Present: False PAINS: False logP: -5.450499999999998 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 13.0 Lipinski: 2.0 QED: 0.023067621202925923 TPSA: 206.13 AMES: 0.9623457670211792 BBB Martins: 0.3123447194695473 Bioavailability Ma: 0.7779469966888428 Carcinogens Lagunin: 0.8722005248069763 ClinTox: 0.22272053412161769 Top Similarities: []
225	C13H23N3O3	-3.2	-4.83556	5.003858367132639	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NN(N)CC1OCCCOCC(CCC=O)C2=C1C2 FDA Approved: False Molecular Formula: C13H23N3O3 Molecular Weight: 269.34499999999997 DiffDock Confidence: -3.2 GNINA Minimized Affinity: -4.83556 GNINA Scored Affinity: -0.49923 Adjusted Dock Score: 0.6734345454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.003858367132639 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5487578241647293 Epoxide Ring Present: False PAINS: False logP: 0.13689999999999936 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.31912130563856167 TPSA: 90.81 AMES: 0.9467354655265808 BBB Martins: 0.7298802018165589 Bioavailability Ma: 0.9475794434547424 Carcinogens Lagunin: 0.7623240351676941 ClinTox: 0.33622320294380187 Top Similarities: []
226	C20H35N5O2	-3.62	-4.95629	5.411798722109481	Moderate	0.12631578947368421	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCCC1C[C@H1]1CCC(C(C)CCCC2NC=3OC2=3)CC=CC=O FDA Approved: False Molecular Formula: C20H35N5O2 Molecular Weight: 377.5330000000001 DiffDock Confidence: -3.62 GNINA Minimized Affinity: -4.95629 GNINA Scored Affinity: 3.92081 Adjusted Dock Score: 0.6579222727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.411798722109481 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12631578947368421 Overall Score: 0.5485568740913469 Epoxide Ring Present: False PAINS: False logP: 2.0856999999999983 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1496913979247122 TPSA: 108.94 AMES: 0.9464796185493469 BBB Martins: 0.5926061034202575 Bioavailability Ma: 0.8382475137710571 Carcinogens Lagunin: 0.759511137008667 ClinTox: 0.644966185092926 Top Similarities: [ { "cid": 72793253, "canonical_smiles": "CCCCNC1=NC=C(C(=N1)NC2CCC(CC2)O)C(=O)N(C)CCCC", "iupac_name": "N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide", "tanimoto_similarity": 0.12631578947368421 }, { "cid": 3680273, "canonical_smiles": "CCCCCCCCCCN1C2=C(N=C1NC(C)CC)N(C(=O)NC2=O)C", "iupac_name": "8-(butan-2-ylamino)-7-decyl-3-methylpurine-2,6-dione", "tanimoto_similarity": 0.11235955056179775 }, { "cid": 5108990, "canonical_smiles": "CCCCCCCCCCN1C2=C(N=C1NCCCC)N(C(=O)NC2=O)C", "iupac_name": "8-(butylamino)-7-decyl-3-methylpurine-2,6-dione", "tanimoto_similarity": 0.10227272727272728 } ]
227	C11H22N4O2	-2.42	-3.47091	4.401109789696531	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NC=NCNNCOCCCC(C)(C)C=C=O FDA Approved: False Molecular Formula: C11H22N4O2 Molecular Weight: 242.32299999999995 DiffDock Confidence: -2.42 GNINA Minimized Affinity: -3.47091 GNINA Scored Affinity: 14.29977 Adjusted Dock Score: 0.650405 Good Docking Quality: False Synthesis Accessibility Score: 4.401109789696531 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5471830324511883 Epoxide Ring Present: False PAINS: False logP: 0.1933999999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1270688723643783 TPSA: 88.74000000000001 AMES: 0.9286228060722351 BBB Martins: 0.5222282648086548 Bioavailability Ma: 0.9295744657516479 Carcinogens Lagunin: 0.9293904304504395 ClinTox: 0.29251070916652677 Top Similarities: []
228	C5H10N2	-2.43	-2.50814	4.039957189762946	Moderate	0.13793103448275862	False	False
AI Model: v3 @ 1.0 SMILES: C=CCNN=CC FDA Approved: False Molecular Formula: C5H10N2 Molecular Weight: 98.14899999999999 DiffDock Confidence: -2.43 GNINA Minimized Affinity: -2.50814 GNINA Scored Affinity: -1.22603 Adjusted Dock Score: 0.6061427272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.039957189762946 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13793103448275862 Overall Score: 0.5471278236827323 Epoxide Ring Present: False PAINS: False logP: 0.7677 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2395803128615221 TPSA: 24.39 AMES: 0.7597525715827942 BBB Martins: 0.8732887864112854 Bioavailability Ma: 0.9391098618507385 Carcinogens Lagunin: 0.792828643321991 ClinTox: 0.01940862527117133 Top Similarities: [ { "cid": 15615, "canonical_smiles": "CN(C)CCC#N", "iupac_name": "3-(dimethylamino)propanenitrile", "tanimoto_similarity": 0.13793103448275862 }, { "cid": 15576830, "canonical_smiles": "CCC(C)(C#N)N", "iupac_name": "2-amino-2-methylbutanenitrile", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 12050, "canonical_smiles": "CCN(CC)C#N", "iupac_name": "diethylcyanamide", "tanimoto_similarity": 0.10714285714285714 } ]
229	C7H20N3NaO4+	-2.39	-3.67095	4.722098503419301	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCC(=O)CCCC[O-1].O.[Na+1](C)([NH3+1])N=O FDA Approved: False Molecular Formula: C7H20N3NaO4+ Molecular Weight: 233.244 DiffDock Confidence: -2.39 GNINA Minimized Affinity: -3.67095 GNINA Scored Affinity: 0.40541 Adjusted Dock Score: 0.6609977272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.722098503419301 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5469352226512882 Epoxide Ring Present: False PAINS: False logP: -5.282399999999996 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2668009273491817 TPSA: 154.72 AMES: 0.8415905117988587 BBB Martins: 0.10252519324421883 Bioavailability Ma: 0.7268818020820618 Carcinogens Lagunin: 0.7493012309074402 ClinTox: 0.0074880711530568075 Top Similarities: []
230	C18H30N4O	-2.15	-3.58953	4.980182156599929	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)CC1CC[C@H1]1COCCNCCCC=C=CC2C3C=C32 FDA Approved: False Molecular Formula: C18H30N4O Molecular Weight: 318.465 DiffDock Confidence: -2.15 GNINA Minimized Affinity: -3.58953 GNINA Scored Affinity: -2.13107 Adjusted Dock Score: 0.6692968181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.980182156599929 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5465944394492945 Epoxide Ring Present: False PAINS: False logP: 1.3456999999999992 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.16642897891510092 TPSA: 76.54 AMES: 0.9016377687454223 BBB Martins: 0.8647127270698547 Bioavailability Ma: 0.8862829327583313 Carcinogens Lagunin: 0.744300925731659 ClinTox: 0.5938596129417419 Top Similarities: []
231	C7H21N7O	-2.02	-3.18933	4.718231591567727	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NCC(N)NCCCN)N=O FDA Approved: False Molecular Formula: C7H21N7O Molecular Weight: 219.29299999999998 DiffDock Confidence: -2.02 GNINA Minimized Affinity: -3.18933 GNINA Scored Affinity: -1.35168 Adjusted Dock Score: 0.6576059090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.718231591567727 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5448164722075859 Epoxide Ring Present: False PAINS: False logP: -2.4267999999999974 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.10424895632321222 TPSA: 129.59 AMES: 0.9975830554962158 BBB Martins: 0.2367697600275278 Bioavailability Ma: 0.9728153347969055 Carcinogens Lagunin: 0.9937122225761413 ClinTox: 0.20472742840647698 Top Similarities: []
232	C17H29N3	-2.13	-3.92514	5.545028388901733	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NC(N)NCCCCC(CC)CC1CC1(CC2=C3C4)C342 FDA Approved: False Molecular Formula: C17H29N3 Molecular Weight: 275.44 DiffDock Confidence: -2.13 GNINA Minimized Affinity: -3.92514 GNINA Scored Affinity: 4.29629 Adjusted Dock Score: 0.6855518181818181 Good Docking Quality: False Synthesis Accessibility Score: 5.545028388901733 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5446080509536988 Epoxide Ring Present: False PAINS: False logP: 2.4738999999999995 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3439851422138453 TPSA: 64.07 AMES: 0.47704566121101377 BBB Martins: 0.9324207663536072 Bioavailability Ma: 0.8636378884315491 Carcinogens Lagunin: 0.36355173885822295 ClinTox: 0.23177700936794282 Top Similarities: []
233	C15H39N11O2	-3.56	-4.94023	4.815461042932449	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NCNCNNNCNC=O)CNCCCCNNCCCC=O FDA Approved: False Molecular Formula: C15H39N11O2 Molecular Weight: 405.55200000000036 DiffDock Confidence: -3.56 GNINA Minimized Affinity: -4.94023 GNINA Scored Affinity: 2.20862 Adjusted Dock Score: 0.6601922727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.815461042932449 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5443369540964507 Epoxide Ring Present: False PAINS: False logP: -4.123900000000001 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 11.0 Lipinski: 2.0 QED: 0.03254335262007319 TPSA: 166.47 AMES: 0.972729229927063 BBB Martins: 0.16319564916193485 Bioavailability Ma: 0.6643636047840118 Carcinogens Lagunin: 0.9219537854194642 ClinTox: 0.15732802664861084 Top Similarities: []
234	C6H14N2O6S-2	-1.94	-3.87573	6.46081024072345	Difficult	0.1	False	False
AI Model: v3 @ 0.7 SMILES: [NH3+1]NCC(C)(C([O-1])COOCO[O-1])S[O-1] FDA Approved: False Molecular Formula: C6H14N2O6S-2 Molecular Weight: 242.25299999999996 DiffDock Confidence: -1.94 GNINA Minimized Affinity: -3.87573 GNINA Scored Affinity: 0.15158 Adjusted Dock Score: 0.6928059090909091 Good Docking Quality: False Synthesis Accessibility Score: 6.46081024072345 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.1 Overall Score: 0.5439725022263476 Epoxide Ring Present: False PAINS: False logP: -3.7182999999999966 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.1383841512718319 TPSA: 136.54000000000002 AMES: 0.5630082190036774 BBB Martins: 0.3647239118814468 Bioavailability Ma: 0.7068089187145233 Carcinogens Lagunin: 0.39863356947898865 ClinTox: 0.0011393003165721892 Top Similarities: [ { "cid": 240030, "canonical_smiles": "C(C(C(C(C(C(=O)NN)O)O)O)O)O", "iupac_name": "2,3,4,5,6-pentahydroxyhexanehydrazide", "tanimoto_similarity": 0.1 }, { "cid": 493577, "canonical_smiles": "C(C(C(C(C(C(=O)NN)O)O)O)O)O", "iupac_name": "(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanehydrazide", "tanimoto_similarity": 0.1 }, { "cid": 18387012, "canonical_smiles": "C(CN)N.C(C(C(=O)O)O)(C(=O)O)O", "iupac_name": "2,3-dihydroxybutanedioic acid;ethane-1,2-diamine", "tanimoto_similarity": 0.044444444444444446 } ]
235	C18H39N9O2S	-3.84	-4.54944	4.659265014170552	Moderate	0.10714285714285714	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(NCCCCCNCNC=O)CNC=[C@@H1]NCCSC=CNCCC=O FDA Approved: False Molecular Formula: C18H39N9O2S Molecular Weight: 445.6380000000002 DiffDock Confidence: -3.84 GNINA Minimized Affinity: -4.54944 GNINA Scored Affinity: 13.59013 Adjusted Dock Score: 0.6284290909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.659265014170552 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10714285714285714 Overall Score: 0.5432333373474365 Epoxide Ring Present: False PAINS: False logP: -1.113699999999994 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.03976885647283751 TPSA: 133.62 AMES: 0.9043906688690185 BBB Martins: 0.19782359898090363 Bioavailability Ma: 0.5949495524168015 Carcinogens Lagunin: 0.7635861277580261 ClinTox: 0.2446549514308572 Top Similarities: [ { "cid": 121339687, "canonical_smiles": "CCN(CC)CCNC1=NC(=NC(=N1)S(=O)(=O)NCCNC)NC(C)N(CC)CC", "iupac_name": "4-[1-(diethylamino)ethylamino]-6-[2-(diethylamino)ethylamino]-N-[2-(methylamino)ethyl]-1,3,5-triazine-2-sulfonamide", "tanimoto_similarity": 0.10714285714285714 }, { "cid": 91031830, "canonical_smiles": "CC(C(CCCN=C(N)N)NC(=O)C(C=C)NC(=O)C(CCCNC(N)NC)N)S", "iupac_name": "2-amino-5-[[amino(methylamino)methyl]amino]-N-[1-[[6-(diaminomethylideneamino)-2-sulfanylhexan-3-yl]amino]-1-oxobut-3-en-2-yl]pentanamide", "tanimoto_similarity": 0.0989010989010989 }, { "cid": 57536046, "canonical_smiles": "CCN(CC)CCNC1=NC(=NC(=N1)NCCNS(=O)(=O)C)NCCN(CC)CC", "iupac_name": "N-[2-[[4,6-bis[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide", "tanimoto_similarity": 0.09722222222222222 } ]
236	C4H8N3O-	-2.24	-3.67925	5.503483155489745	Moderate	0.05263157894736842	False	True
AI Model: v3 @ 0.7 SMILES: NCN=NC=CC[O-1] FDA Approved: False Molecular Formula: C4H8N3O- Molecular Weight: 114.12799999999997 DiffDock Confidence: -2.24 GNINA Minimized Affinity: -3.67925 GNINA Scored Affinity: -0.02863 Adjusted Dock Score: 0.668875 Good Docking Quality: False Synthesis Accessibility Score: 5.503483155489745 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.05263157894736842 Overall Score: 0.5425860833867776 Epoxide Ring Present: False PAINS: True logP: -0.7712000000000001 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.4889919536259807 TPSA: 73.8 AMES: 0.958613109588623 BBB Martins: 0.7410842776298523 Bioavailability Ma: 0.9445641875267029 Carcinogens Lagunin: 0.8645032048225403 ClinTox: 0.010913488932419568 Top Similarities: [ { "cid": 18726741, "canonical_smiles": "C[NH+]1C=NN=C1CO", "iupac_name": "(4-methyl-4H-1,2,4-triazol-4-ium-3-yl)methanol", "tanimoto_similarity": 0.05263157894736842 }, { "cid": 200089, "canonical_smiles": "CC[N+]1=NOC(=C1)N", "iupac_name": "3-ethyloxadiazol-3-ium-5-amine", "tanimoto_similarity": 0.05128205128205128 }, { "cid": 6971049, "canonical_smiles": "C[N+]1=C(NC(=O)C1)N", "iupac_name": "2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one", "tanimoto_similarity": 0.02631578947368421 } ]
237	C15H38N10O2S	-4.23	-5.53411	4.71154480361621	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNNCCNNCNC=O)CNCCCCNCCSCC=O FDA Approved: False Molecular Formula: C15H38N10O2S Molecular Weight: 422.6040000000003 DiffDock Confidence: -4.23 GNINA Minimized Affinity: -5.53411 GNINA Scored Affinity: 45.98834 Adjusted Dock Score: 0.6536868181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.71154480361621 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5424176584044883 Epoxide Ring Present: False PAINS: False logP: -3.6754999999999978 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.03224127066970462 TPSA: 154.44 AMES: 0.9580616354942322 BBB Martins: 0.16985158175230025 Bioavailability Ma: 0.7133994698524475 Carcinogens Lagunin: 0.8650264739990234 ClinTox: 0.23568074218928814 Top Similarities: []
238	C9H26N14OS	-1.78	-4.10873	6.402318081236553	Difficult	0.0	False	True
AI Model: v4 @ 0.7 SMILES: CNN=NNNN(C=CN1NNN)NCC(N)CCSC1CNN=O FDA Approved: False Molecular Formula: C9H26N14OS Molecular Weight: 378.4710000000002 DiffDock Confidence: -1.78 GNINA Minimized Affinity: -4.10873 GNINA Scored Affinity: -0.04676 Adjusted Dock Score: 0.7113968181818182 Good Docking Quality: False Synthesis Accessibility Score: 6.402318081236553 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.542356418901814 Epoxide Ring Present: False PAINS: True logP: -2.978799999999997 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.08531079854698133 TPSA: 196.88 AMES: 0.9990383386611938 BBB Martins: 0.20005339644849301 Bioavailability Ma: 0.9544946312904358 Carcinogens Lagunin: 0.9524794220924377 ClinTox: 0.3927672324702144 Top Similarities: []
239	C6H16N5O-	-2.68	-3.27613	4.597165090819601	Moderate	0.08888888888888889	False	True
AI Model: v3 @ 0.4 SMILES: NCN=NNNCCCCC[O-1] FDA Approved: False Molecular Formula: C6H16N5O- Molecular Weight: 174.22799999999995 DiffDock Confidence: -2.68 GNINA Minimized Affinity: -3.27613 GNINA Scored Affinity: 1.41293 Adjusted Dock Score: 0.6285513636363637 Good Docking Quality: False Synthesis Accessibility Score: 4.597165090819601 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08888888888888889 Overall Score: 0.5419547176787564 Epoxide Ring Present: False PAINS: True logP: -1.1053999999999995 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.24684930864064206 TPSA: 97.86 AMES: 0.9985190391540527 BBB Martins: 0.3687678247690201 Bioavailability Ma: 0.9488238096237183 Carcinogens Lagunin: 0.9904030680656433 ClinTox: 0.1914788231253624 Top Similarities: [ { "cid": 164003693, "canonical_smiles": "C(CC(C(=O)N)[NH3+])CN=C(N)N", "iupac_name": "[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanium", "tanimoto_similarity": 0.08888888888888889 }, { "cid": 445032, "canonical_smiles": "C(CC(C(=O)N)N)C[NH+]=C(N)N", "iupac_name": "diaminomethylidene-[(4S)-4,5-diamino-5-oxopentyl]azanium", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 57975640, "canonical_smiles": "C(CC(C(=O)N)N)C[NH+]=C(N)N", "iupac_name": "diaminomethylidene-[(4R)-4,5-diamino-5-oxopentyl]azanium", "tanimoto_similarity": 0.06666666666666667 } ]
240	C5H11N4	-1.54	-2.61796	5.288240314917865	Moderate	0.07317073170731707	False	False
AI Model: v2 @ 0.4 SMILES: CNC=NC=NCC[NH1] FDA Approved: False Molecular Formula: C5H11N4 Molecular Weight: 127.171 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -2.61796 GNINA Scored Affinity: -1.39993 Adjusted Dock Score: 0.6556345454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.288240314917865 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07317073170731707 Overall Score: 0.5418438350811552 Epoxide Ring Present: False PAINS: False logP: -0.45470000000000005 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.40309428013527837 TPSA: 60.55 AMES: 0.6629424393177032 BBB Martins: 0.5977607637643814 Bioavailability Ma: 0.9003584146499634 Carcinogens Lagunin: 0.4646602511405945 ClinTox: 0.03642999716103077 Top Similarities: [ { "cid": 87442331, "canonical_smiles": "CCCN1CN([C+]=N1)N", "iupac_name": null, "tanimoto_similarity": 0.07317073170731707 }, { "cid": 18730506, "canonical_smiles": "CCN1N=C(N=[N+]1C)C", "iupac_name": "2-ethyl-3,5-dimethyltetrazol-3-ium", "tanimoto_similarity": 0.04878048780487805 }, { "cid": 20443863, "canonical_smiles": "C1CCNCC1.[N-]=[N+]=[N-]", "iupac_name": "piperidine;azide", "tanimoto_similarity": 0.029411764705882353 } ]
241	C9H22N5NaO3+2	-1.43	-2.91545	5.382914464453454	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NCC=CNNC(C)(C)C=C=O.CON[Na+1]O[NH3+1] FDA Approved: False Molecular Formula: C9H22N5NaO3+2 Molecular Weight: 271.29699999999997 DiffDock Confidence: -1.43 GNINA Minimized Affinity: -2.91545 GNINA Scored Affinity: -0.80539 Adjusted Dock Score: 0.6746568181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.382914464453454 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5411288326081051 Epoxide Ring Present: False PAINS: False logP: -5.050699999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.129417302819851 TPSA: 125.28000000000002 AMES: 0.7820582747459411 BBB Martins: 0.1340883169323206 Bioavailability Ma: 0.7632267236709595 Carcinogens Lagunin: 0.7696902990341187 ClinTox: 0.01132693515974097 Top Similarities: []
242	C6H14N3Na3O3+3	-1.51	-3.42067	5.952311497182295	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCC(=O)C=C(CC)[O-1].[Na+1].[Na+1]N[Na+1]O[NH3+1] FDA Approved: False Molecular Formula: C6H14N3Na3O3+3 Molecular Weight: 245.16600000000003 DiffDock Confidence: -1.51 GNINA Minimized Affinity: -3.42067 GNINA Scored Affinity: 0.83511 Adjusted Dock Score: 0.6936213636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.952311497182295 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5408025197595854 Epoxide Ring Present: False PAINS: False logP: -11.690800000000007 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1924313674889851 TPSA: 115.05000000000001 AMES: 0.7412803709506989 BBB Martins: 0.17547606974840163 Bioavailability Ma: 0.679860657453537 Carcinogens Lagunin: 0.3216469496488571 ClinTox: 0.006235192253370769 Top Similarities: []
243	C5H13N6	-2.42	-3.14239	5.039883710987056	Moderate	0.1111111111111111	False	True
AI Model: v2 @ 0.1 SMILES: CNC=NN=NNCCC[NH1] FDA Approved: False Molecular Formula: C5H13N6 Molecular Weight: 157.201 DiffDock Confidence: -2.42 GNINA Minimized Affinity: -3.14239 GNINA Scored Affinity: 7.17922 Adjusted Dock Score: 0.6354722727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.039883710987056 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1111111111111111 Overall Score: 0.5399484503619039 Epoxide Ring Present: False PAINS: True logP: -0.22110000000000024 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.18349835561603828 TPSA: 84.94 AMES: 0.9893221735954285 BBB Martins: 0.6132952988147735 Bioavailability Ma: 0.9602455377578736 Carcinogens Lagunin: 0.8947667360305787 ClinTox: 0.02969796760007739 Top Similarities: [ { "cid": 131724047, "canonical_smiles": "CN(C)C(=N)N(C)C.[N-]=[N+]=[N-]", "iupac_name": "1,1,3,3-tetramethylguanidine;azide", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 22500837, "canonical_smiles": "CNC(=NC)N(C)C.[N-]=[N+]=[N-]", "iupac_name": "1,1,2,3-tetramethylguanidine;azide", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 57266150, "canonical_smiles": "CN(C)C(=N)[N+](C)(C)N=[N+]=[N-]", "iupac_name": "azido-(N,N-dimethylcarbamimidoyl)-dimethylazanium", "tanimoto_similarity": 0.09090909090909091 } ]
244	C6H16N2NaO4+	-1.86	-3.04125	5.8257559431001305	Moderate	0.125	False	False
AI Model: v3 @ 0.7 SMILES: CCC(C=O)CC[O-1].ON[Na+1]O[NH3+1] FDA Approved: False Molecular Formula: C6H16N2NaO4+ Molecular Weight: 203.19400000000005 DiffDock Confidence: -1.86 GNINA Minimized Affinity: -3.04125 GNINA Scored Affinity: 2.24187 Adjusted Dock Score: 0.6588749999999999 Good Docking Quality: False Synthesis Accessibility Score: 5.8257559431001305 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.5397797290422193 Epoxide Ring Present: False PAINS: False logP: -4.980399999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.22741395964995104 TPSA: 109.26 AMES: 0.739522659778595 BBB Martins: 0.10706883072853088 Bioavailability Ma: 0.7216462254524231 Carcinogens Lagunin: 0.5516895949840546 ClinTox: 0.004304188853711821 Top Similarities: [ { "cid": 159769718, "canonical_smiles": "CC(=O)O.CC(=O)O.C(CN)N.[Na]", "iupac_name": null, "tanimoto_similarity": 0.125 } ]
245	C10H27N9O3S	-2.67	-4.15115	5.279273372739346	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CSNC(NNCCCNN(C)N)N(NCC=O)OCCN=O FDA Approved: False Molecular Formula: C10H27N9O3S Molecular Weight: 353.45300000000015 DiffDock Confidence: -2.67 GNINA Minimized Affinity: -4.15115 GNINA Scored Affinity: 5.59902 Adjusted Dock Score: 0.6688250000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.279273372739346 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.539641286161348 Epoxide Ring Present: False PAINS: False logP: -2.3644999999999943 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.03156929993787704 TPSA: 148.38 AMES: 0.9997376561164856 BBB Martins: 0.26930430680513384 Bioavailability Ma: 0.9521102428436279 Carcinogens Lagunin: 0.9945701479911804 ClinTox: 0.5085560619831085 Top Similarities: []
246	C15H25N4O5	-3.14	-4.05511	5.139418088270954	Moderate	0.1	False	False
AI Model: v2 @ 1.0 SMILES: NNC=CCCN(C)ONO[C@H1][C@@H1][C@@H1]CCCCC#COOC=O FDA Approved: False Molecular Formula: C15H25N4O5 Molecular Weight: 341.38800000000015 DiffDock Confidence: -3.14 GNINA Minimized Affinity: -4.05511 GNINA Scored Affinity: 3.032 Adjusted Dock Score: 0.6409595454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.139418088270954 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1 Overall Score: 0.5396366359172111 Epoxide Ring Present: False PAINS: False logP: 0.8493699999999997 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.0939967651612927 TPSA: 107.31 AMES: 0.9919870495796204 BBB Martins: 0.5306925058364869 Bioavailability Ma: 0.8887269020080566 Carcinogens Lagunin: 0.9369959831237793 ClinTox: 0.8571222066879273 Top Similarities: [ { "cid": 164094616, "canonical_smiles": "CC(=C)C(=O)OCCNC(=O)N1CCN(CC1)N(C2CCCO2)[O-]", "iupac_name": "2-[[4-[oxido(oxolan-2-yl)amino]piperazine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate", "tanimoto_similarity": 0.1 }, { "cid": 135967769, "canonical_smiles": "CC1=C(OC(=C1)N[N+](=NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N", "iupac_name": "[(5-amino-4-methylfuran-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium", "tanimoto_similarity": 0.06976744186046512 }, { "cid": 54294905, "canonical_smiles": "CC1=C(OC=C1N[N+](=NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N", "iupac_name": "[(5-amino-4-methylfuran-3-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium", "tanimoto_similarity": 0.05813953488372093 } ]
247	C16H40N10O2	-2.9	-3.57109	4.4974251454965515	Moderate	0.047619047619047616	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNNCCNNCNC=O)CNCCCCNCCCCC=O FDA Approved: False Molecular Formula: C16H40N10O2 Molecular Weight: 404.56400000000036 DiffDock Confidence: -2.9 GNINA Minimized Affinity: -3.57109 GNINA Scored Affinity: 4.10541 Adjusted Dock Score: 0.6309586363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.4974251454965515 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.047619047619047616 Overall Score: 0.5395454119904085 Epoxide Ring Present: False PAINS: False logP: -3.238399999999997 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.0341522653695238 TPSA: 154.44 AMES: 0.950845742225647 BBB Martins: 0.14168833009898663 Bioavailability Ma: 0.6308409154415131 Carcinogens Lagunin: 0.8922730684280396 ClinTox: 0.20444490388035774 Top Similarities: [ { "cid": 159652563, "canonical_smiles": "CC(=NC)N.CC(=NC)N.CC(=NN)N.CC(=NO)N.CC(=O)N1CCCC1", "iupac_name": "N'-aminoethanimidamide;N'-hydroxyethanimidamide;N'-methylethanimidamide;1-pyrrolidin-1-ylethanone", "tanimoto_similarity": 0.047619047619047616 }, { "cid": 145798610, "canonical_smiles": "C1CNCCN(C(CNCCN1)N(C2CNCCNCCNCCN2O)N)O", "iupac_name": "1,1-bis(1-hydroxy-1,4,7,10-tetrazacyclododec-2-yl)hydrazine", "tanimoto_similarity": 0.0 } ]
248	C21H37N5O2S	-3.47	-4.48037	5.409172466067995	Moderate	0.125	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NC2CCC[C@H1]2C(C(=O)CCCCCCCC[NH1]C3C=C3)CC=C1S=O FDA Approved: False Molecular Formula: C21H37N5O2S Molecular Weight: 423.62700000000007 DiffDock Confidence: -3.47 GNINA Minimized Affinity: -4.48037 GNINA Scored Affinity: 2.58387 Adjusted Dock Score: 0.6437895454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.409172466067995 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.5392315941883881 Epoxide Ring Present: False PAINS: False logP: 1.9743999999999988 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.14162993517937977 TPSA: 99.49000000000001 AMES: 0.8970499992370605 BBB Martins: 0.6347098350524902 Bioavailability Ma: 0.6557215094566345 Carcinogens Lagunin: 0.43118018507957456 ClinTox: 0.654924088716507 Top Similarities: [ { "cid": 117084688, "canonical_smiles": "CC(C)N(CCNC(=O)C1=CN=C(S1)N2CCC(CC2)N3CCOCC3)C(C)C", "iupac_name": "N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazole-5-carboxamide", "tanimoto_similarity": 0.125 }, { "cid": 117084895, "canonical_smiles": "CC(C)N(CCNC(=O)C1=CSC(=N1)N2CCC(CC2)N3CCOCC3)C(C)C", "iupac_name": "N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazole-4-carboxamide", "tanimoto_similarity": 0.12371134020618557 }, { "cid": 46840990, "canonical_smiles": "CC(C)CN1CC(N=C(C2=NN(C=C21)CC(C)C)SCCC(=O)O)CCCCN", "iupac_name": "3-[[(6S)-6-(4-aminobutyl)-2,4-bis(2-methylpropyl)-5,6-dihydropyrazolo[4,3-e][1,4]diazepin-8-yl]sulfanyl]propanoic acid", "tanimoto_similarity": 0.12121212121212122 } ]
249	C16H32N6O	-2.51	-3.6931	5.5745895451724685	Moderate	0.0958904109589041	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NCC1CC2[C@H1]1CCCC2N(O)CCCC(C3)C4[NH1]C34 FDA Approved: False Molecular Formula: C16H32N6O Molecular Weight: 324.47299999999996 DiffDock Confidence: -2.51 GNINA Minimized Affinity: -3.6931 GNINA Scored Affinity: 0.03063 Adjusted Dock Score: 0.6560045454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.5745895451724685 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0958904109589041 Overall Score: 0.5391289707410131 Epoxide Ring Present: False PAINS: False logP: 0.1769000000000019 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.245788305866945 TPSA: 112.72 AMES: 0.9365773797035217 BBB Martins: 0.6313649415969849 Bioavailability Ma: 0.9275277614593506 Carcinogens Lagunin: 0.5166127860546113 ClinTox: 0.557627135515213 Top Similarities: [ { "cid": 57306336, "canonical_smiles": "CCNCC1CCN(C1)N2CCN(CC2)N3CCC(C3)NC=O", "iupac_name": "N-[1-[4-[3-(ethylaminomethyl)pyrrolidin-1-yl]piperazin-1-yl]pyrrolidin-3-yl]formamide", "tanimoto_similarity": 0.0958904109589041 }, { "cid": 12059635, "canonical_smiles": "C1=CC(=C(C(=C1)CN(CCN)CCN)O)CN(CCN)CCN", "iupac_name": "2,6-bis[[bis(2-aminoethyl)amino]methyl]phenol", "tanimoto_similarity": 0.07692307692307693 }, { "cid": 59235519, "canonical_smiles": "CCCCNC1=NC(=NC(=N1)NCCCCCO)NCCCC", "iupac_name": "5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol", "tanimoto_similarity": 0.07575757575757576 } ]
250	C6H20N8O	-1.94	-2.72501	4.481058071899602	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNN(NCCCNNN(C)N)C=O FDA Approved: False Molecular Formula: C6H20N8O Molecular Weight: 220.28100000000003 DiffDock Confidence: -1.94 GNINA Minimized Affinity: -2.72501 GNINA Scored Affinity: -0.47703 Adjusted Dock Score: 0.6405004545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.481058071899602 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5389684494123321 Epoxide Ring Present: False PAINS: False logP: -3.2067999999999968 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.09879616001163372 TPSA: 109.72 AMES: 0.9817692518234253 BBB Martins: 0.5285635113716125 Bioavailability Ma: 0.9669540524482727 Carcinogens Lagunin: 0.9793430089950561 ClinTox: 0.10551666063256562 Top Similarities: []
251	C16H25N4O4	-4.3	-6.39305	6.453979347064836	Difficult	0.08045977011494253	False	False
AI Model: v2 @ 1.0 SMILES: N1NC[C@H1]N(CC=O)[C@@H1]CC([C@H1])C[C@H1]C(C=O)CCCC1ON=O FDA Approved: False Molecular Formula: C16H25N4O4 Molecular Weight: 337.4000000000001 DiffDock Confidence: -4.3 GNINA Minimized Affinity: -6.39305 GNINA Scored Affinity: 20.16895 Adjusted Dock Score: 0.6892295454545454 Good Docking Quality: False Synthesis Accessibility Score: 6.453979347064836 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.08045977011494253 Overall Score: 0.5388686290168107 Epoxide Ring Present: False PAINS: False logP: 1.2399600000000002 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4421063787159944 TPSA: 100.1 AMES: 0.9612333416938782 BBB Martins: 0.2799306333065033 Bioavailability Ma: 0.8776489734649658 Carcinogens Lagunin: 0.8432295680046081 ClinTox: 0.6085940957069397 Top Similarities: [ { "cid": 17908277, "canonical_smiles": "CN1CC[N+](CC1)(C)CC(=O)NC2=CC(=C(C=C2)NC(=O)OC)O", "iupac_name": "methyl N-[4-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-2-hydroxyphenyl]carbamate", "tanimoto_similarity": 0.08045977011494253 }, { "cid": 17908287, "canonical_smiles": "CN1CC[N+](CC1)(C)CC(=O)NC2=C(C=C(C=C2)NC(=O)OC)O", "iupac_name": "methyl N-[4-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-3-hydroxyphenyl]carbamate", "tanimoto_similarity": 0.08045977011494253 }, { "cid": 67740135, "canonical_smiles": "C1COCC([N+]1(CCN)C(=O)N)NC(CC2=CC=CC=C2)C(=O)O", "iupac_name": "(2S)-2-[[4-(2-aminoethyl)-4-carbamoylmorpholin-4-ium-3-yl]amino]-3-phenylpropanoic acid", "tanimoto_similarity": 0.07865168539325842 } ]
252	C7H23N10OP	-1.55	-3.13577	5.663783944777693	Moderate	0.0	False	True
AI Model: v4 @ 1.0 SMILES: CNN=NPNCNCNN(C)CCNN(C)N=O FDA Approved: False Molecular Formula: C7H23N10OP Molecular Weight: 294.30400000000003 DiffDock Confidence: -1.55 GNINA Minimized Affinity: -3.13577 GNINA Scored Affinity: -1.07357 Adjusted Dock Score: 0.6786713636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.663783944777693 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5374967431463544 Epoxide Ring Present: False PAINS: True logP: -1.2700999999999978 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.07118291063441896 TPSA: 120.78 AMES: 0.9993342876434326 BBB Martins: 0.2983892560005188 Bioavailability Ma: 0.9701662302017212 Carcinogens Lagunin: 0.9930949568748474 ClinTox: 0.1820272386074066 Top Similarities: []
253	C16H40N10O2	-3.41	-3.68907	4.113515236970356	Moderate	0.06153846153846154	False	False
AI Model: v4 @ 0.1 SMILES: CNNN(NCCCNNNCNC=O)CNCCCCNCCCCC=O FDA Approved: False Molecular Formula: C16H40N10O2 Molecular Weight: 404.5640000000004 DiffDock Confidence: -3.41 GNINA Minimized Affinity: -3.68907 GNINA Scored Affinity: 3.08995 Adjusted Dock Score: 0.6108213636363637 Good Docking Quality: False Synthesis Accessibility Score: 4.113515236970356 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06153846153846154 Overall Score: 0.5370754281061756 Epoxide Ring Present: False PAINS: False logP: -2.589499999999995 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.03614931017692238 TPSA: 145.65 AMES: 0.938379168510437 BBB Martins: 0.19665060713887214 Bioavailability Ma: 0.6411851227283478 Carcinogens Lagunin: 0.8911051034927369 ClinTox: 0.24287597676739098 Top Similarities: [ { "cid": 159652563, "canonical_smiles": "CC(=NC)N.CC(=NC)N.CC(=NN)N.CC(=NO)N.CC(=O)N1CCCC1", "iupac_name": "N'-aminoethanimidamide;N'-hydroxyethanimidamide;N'-methylethanimidamide;1-pyrrolidin-1-ylethanone", "tanimoto_similarity": 0.06153846153846154 }, { "cid": 145798610, "canonical_smiles": "C1CNCCN(C(CNCCN1)N(C2CNCCNCCNCCN2O)N)O", "iupac_name": "1,1-bis(1-hydroxy-1,4,7,10-tetrazacyclododec-2-yl)hydrazine", "tanimoto_similarity": 0.015151515151515152 } ]
254	C12H19N4O4	-2.57	-3.44756	5.28938529987723	Moderate	0.0975609756097561	False	False
AI Model: v2 @ 0.4 SMILES: CNN[C@H1]N(CC=O)CNC[C@H1](C=C=O)[C@@H1](C=O)C=O FDA Approved: False Molecular Formula: C12H19N4O4 Molecular Weight: 283.308 DiffDock Confidence: -2.57 GNINA Minimized Affinity: -3.44756 GNINA Scored Affinity: -1.01573 Adjusted Dock Score: 0.6418436363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.28938529987723 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0975609756097561 Overall Score: 0.5365128366472219 Epoxide Ring Present: False PAINS: False logP: -2.1043099999999955 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.11591600958410653 TPSA: 107.60999999999999 AMES: 0.9577724456787109 BBB Martins: 0.3534620463848114 Bioavailability Ma: 0.8236880660057068 Carcinogens Lagunin: 0.9563899278640747 ClinTox: 0.15042493045330046 Top Similarities: [ { "cid": 54099824, "canonical_smiles": "CCOC(=O)NC1=C[N+](=NO1)C23CCCC(N2)COC3", "iupac_name": "ethyl N-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-1-yl)oxadiazol-3-ium-5-yl]carbamate", "tanimoto_similarity": 0.0975609756097561 }, { "cid": 44471149, "canonical_smiles": "CCOC(=O)C(=NOC(=[N+](C)C)N1CCOCC1)C#N", "iupac_name": "[[(Z)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium", "tanimoto_similarity": 0.08108108108108109 }, { "cid": 52912621, "canonical_smiles": "CCOC(=O)C(=NOC(=[N+](C)C)N1CCOCC1)C#N", "iupac_name": "[[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium", "tanimoto_similarity": 0.08108108108108109 } ]
255	C14H27N5O	-3.37	-4.36097	4.691683961267014	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)NCCC1C[C@H1]1CCCC=NCCC(=O)C=C FDA Approved: False Molecular Formula: C14H27N5O Molecular Weight: 281.404 DiffDock Confidence: -3.37 GNINA Minimized Affinity: -4.36097 GNINA Scored Affinity: 6.84613 Adjusted Dock Score: 0.6433622727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.691683961267014 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5361480559112382 Epoxide Ring Present: False PAINS: False logP: 0.9528999999999996 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.16266015738120412 TPSA: 96.74000000000001 AMES: 0.9668919920921326 BBB Martins: 0.6831223666667938 Bioavailability Ma: 0.9305589675903321 Carcinogens Lagunin: 0.8567735433578492 ClinTox: 0.4675348401069641 Top Similarities: []
256	C6H22N10O	-2.72	-3.90089	5.0546310049174785	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNCNNNCNCNNN(C)NC=O FDA Approved: False Molecular Formula: C6H22N10O Molecular Weight: 250.31100000000004 DiffDock Confidence: -2.72 GNINA Minimized Affinity: -3.90089 GNINA Scored Affinity: -1.63585 Adjusted Dock Score: 0.6549495454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.0546310049174785 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5356142933250662 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: 0.9937618494033813 BBB Martins: 0.33812269270420076 Bioavailability Ma: 0.9545359373092651 Carcinogens Lagunin: 0.9882202506065368 ClinTox: 0.02212986089871265 Top Similarities: []
257	C5H22N12O	-2.36	-3.58826	5.170611733684222	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNN(N)NNNCNNN(CC)NNN[C@@H1]=O FDA Approved: False Molecular Formula: C5H22N12O Molecular Weight: 266.3140000000001 DiffDock Confidence: -2.36 GNINA Minimized Affinity: -3.58826 GNINA Scored Affinity: 0.99585 Adjusted Dock Score: 0.6587390909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.170611733684222 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5355001483423708 Epoxide Ring Present: False PAINS: False logP: -5.2309 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.050818293605739355 TPSA: 157.83999999999997 AMES: 0.9976676940917969 BBB Martins: 0.35043139904737475 Bioavailability Ma: 0.9805667519569397 Carcinogens Lagunin: 0.9847120046615601 ClinTox: 0.06529397362028248 Top Similarities: []
258	C5H15N9O	-2.5	-3.73812	5.1966794515409465	Moderate	0.0	False	True
AI Model: v4 @ 0.4 SMILES: CNN=NNNNCNN=NCCC=O FDA Approved: False Molecular Formula: C5H15N9O Molecular Weight: 217.237 DiffDock Confidence: -2.5 GNINA Minimized Affinity: -3.73812 GNINA Scored Affinity: 42.43505 Adjusted Dock Score: 0.6585509090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.1966794515409465 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5347985475415143 Epoxide Ring Present: False PAINS: True logP: -1.4098999999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.10053695506451645 TPSA: 126.66 AMES: 0.9998630285263062 BBB Martins: 0.3689602553844452 Bioavailability Ma: 0.9741091847419738 Carcinogens Lagunin: 0.9894360661506653 ClinTox: 0.08981278140563517 Top Similarities: []
259	C3H8N4O3	-2.35	-3.61896	5.936691344697492	Moderate	0.1	False	True
AI Model: v3 @ 0.7 SMILES: NN=NOO[N+1]CCC[O-1] FDA Approved: False Molecular Formula: C3H8N4O3 Molecular Weight: 148.12199999999999 DiffDock Confidence: -2.35 GNINA Minimized Affinity: -3.61896 GNINA Scored Affinity: -1.57605 Adjusted Dock Score: 0.6606345454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.936691344697492 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1 Overall Score: 0.5347082024410659 Epoxide Ring Present: False PAINS: True logP: -1.5547000000000004 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.16153147856956493 TPSA: 106.36000000000001 AMES: 0.9983402848243713 BBB Martins: 0.7330315828323364 Bioavailability Ma: 0.9626489162445069 Carcinogens Lagunin: 0.7569373428821564 ClinTox: 0.037775605375645685 Top Similarities: [ { "cid": 129788732, "canonical_smiles": "C(C(=O)O)NNC(=O)NN", "iupac_name": "2-[2-(hydrazinecarbonyl)hydrazinyl]acetic acid", "tanimoto_similarity": 0.1 }, { "cid": 129813540, "canonical_smiles": "CC(C(=NO)N)N[N+](=O)[O-]", "iupac_name": "N'-hydroxy-2-nitramidopropanimidamide", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 129722189, "canonical_smiles": "C(C(=O)ONNC(=O)N)N", "iupac_name": "(2-carbamoylhydrazinyl) 2-aminoacetate", "tanimoto_similarity": 0.07142857142857142 } ]
260	C17H41N13O4	-2.4	-4.07965	5.834502138107888	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNNCCNNC=O)CNCCCNNCNC(C)C([C@@H1])ONNCC(=O)C=O FDA Approved: False Molecular Formula: C17H41N13O4 Molecular Weight: 491.6020000000002 DiffDock Confidence: -2.4 GNINA Minimized Affinity: -4.07965 GNINA Scored Affinity: 12.66322 Adjusted Dock Score: 0.6790750000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.834502138107888 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5339653691531581 Epoxide Ring Present: False PAINS: False logP: -6.23111000000001 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 13.0 Lipinski: 2.0 QED: 0.01689682691846903 TPSA: 216.82999999999998 AMES: 0.9635696053504944 BBB Martins: 0.09327413039281965 Bioavailability Ma: 0.7366077899932861 Carcinogens Lagunin: 0.9263080835342408 ClinTox: 0.2557881070300937 Top Similarities: []
261	C4H11N5O2	-2.95	-3.39324	5.07482186875505	Moderate	0.125	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNCC=O)N=O FDA Approved: False Molecular Formula: C4H11N5O2 Molecular Weight: 161.165 DiffDock Confidence: -2.95 GNINA Minimized Affinity: -3.39324 GNINA Scored Affinity: -1.69226 Adjusted Dock Score: 0.6203745454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.07482186875505 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.531441857462009 Epoxide Ring Present: False PAINS: False logP: -1.9464999999999988 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.11395582088890771 TPSA: 94.62 AMES: 0.9993813037872314 BBB Martins: 0.2722281665541232 Bioavailability Ma: 0.9612878799438477 Carcinogens Lagunin: 0.9889148354530335 ClinTox: 0.10905073285102844 Top Similarities: [ { "cid": 10678546, "canonical_smiles": "CC(C(=O)O)N=C(NN)NN", "iupac_name": "(2S)-2-(dihydrazinylmethylideneamino)propanoic acid", "tanimoto_similarity": 0.125 }, { "cid": 10725665, "canonical_smiles": "CC(C(=O)O)N=C(NN)NN", "iupac_name": "(2R)-2-(dihydrazinylmethylideneamino)propanoic acid", "tanimoto_similarity": 0.125 }, { "cid": 12091188, "canonical_smiles": "C(C(=O)NN)NCC(=O)NN", "iupac_name": "2-[(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide", "tanimoto_similarity": 0.11428571428571428 } ]
262	C8H17N3O3-2	-2.11	-3.18726	5.226275964303804	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NC=NNCC(CCC[O-1])CCO[O-1] FDA Approved: False Molecular Formula: C8H17N3O3-2 Molecular Weight: 203.24199999999996 DiffDock Confidence: -2.11 GNINA Minimized Affinity: -3.18726 GNINA Scored Affinity: -0.98261 Adjusted Dock Score: 0.6530118181818183 Good Docking Quality: False Synthesis Accessibility Score: 5.226275964303804 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5305404381669863 Epoxide Ring Present: False PAINS: False logP: -2.0832999999999977 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.19344875056323266 TPSA: 105.76 AMES: 0.824585247039795 BBB Martins: 0.6940248489379883 Bioavailability Ma: 0.9516422510147095 Carcinogens Lagunin: 0.7882584810256958 ClinTox: 0.07856912724673748 Top Similarities: []
263	C12H27N6O4P	-3.37	-4.12643	5.719635636152107	Moderate	0.14634146341463414	False	False
AI Model: v4 @ 1.0 SMILES: CNN(NNCC=O)CCCCN=CCCCP1OON[C@@H1]1O FDA Approved: False Molecular Formula: C12H27N6O4P Molecular Weight: 350.35999999999996 DiffDock Confidence: -3.37 GNINA Minimized Affinity: -4.12643 GNINA Scored Affinity: 9.78757 Adjusted Dock Score: 0.6327013636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.719635636152107 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14634146341463414 Overall Score: 0.5283263139613402 Epoxide Ring Present: False PAINS: False logP: -0.5986999999999977 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.06984874384956122 TPSA: 119.48 AMES: 0.9812963247299195 BBB Martins: 0.14317321479320527 Bioavailability Ma: 0.8692657589912415 Carcinogens Lagunin: 0.845732843875885 ClinTox: 0.6292677998542786 Top Similarities: [ { "cid": 156635388, "canonical_smiles": "CC(C)OC(=O)C(C)NP(=O)(COC)N=C(N)N=C(N)N(C)C", "iupac_name": "propan-2-yl (2S)-2-[[[(E)-[amino-[(Z)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-(methoxymethyl)phosphoryl]amino]propanoate", "tanimoto_similarity": 0.14634146341463414 }, { "cid": 330857, "canonical_smiles": "CNC(=O)N(C)CP(=O)(CN(C)C(=O)NC)CN(C)C(=O)NC", "iupac_name": "1-[bis[[methyl(methylcarbamoyl)amino]methyl]phosphorylmethyl]-1,3-dimethylurea", "tanimoto_similarity": 0.12121212121212122 }, { "cid": 141132438, "canonical_smiles": "C1CCN(C1)NOP(=O)(ONN2CCCC2)ONN3CCCC3", "iupac_name": "tris(pyrrolidin-1-ylamino) phosphate", "tanimoto_similarity": 0.058823529411764705 } ]
264	C3H17N6O3S+	-0.73	-2.624	6.641660920475696	Difficult	0.0	False	False
AI Model: v3 @ 1.0 SMILES: [NH3+1]NNC=S(NC)[O-1].ONCO[NH3+1] FDA Approved: False Molecular Formula: C3H17N6O3S+ Molecular Weight: 217.275 DiffDock Confidence: -0.73 GNINA Minimized Affinity: -2.624 GNINA Scored Affinity: 14.50049 Adjusted Dock Score: 0.696409090909091 Good Docking Quality: False Synthesis Accessibility Score: 6.641660920475696 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5272956664136714 Epoxide Ring Present: False PAINS: False logP: -4.372899999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.1392166002886668 TPSA: 155.92000000000002 AMES: 0.9671897530555725 BBB Martins: 0.12734355889260768 Bioavailability Ma: 0.8432032227516174 Carcinogens Lagunin: 0.8356662511825561 ClinTox: 0.008375601597799686 Top Similarities: []
265	C10H26N8O	-1.6	-2.12421	5.460676978854358	Moderate	0.1111111111111111	False	False
AI Model: v4 @ 1.0 SMILES: CNNN(NNCCN)NC(CN)[C@@H1](C1)C1(C)C=O FDA Approved: False Molecular Formula: C10H26N8O Molecular Weight: 274.373 DiffDock Confidence: -1.6 GNINA Minimized Affinity: -2.12421 GNINA Scored Affinity: 1.6057 Adjusted Dock Score: 0.6301913636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.460676978854358 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1111111111111111 Overall Score: 0.5271648979446507 Epoxide Ring Present: False PAINS: False logP: -3.0476999999999963 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.11918773560191362 TPSA: 132.5 AMES: 0.9874540448188782 BBB Martins: 0.2807538270950317 Bioavailability Ma: 0.9588080167770385 Carcinogens Lagunin: 0.9118942022323608 ClinTox: 0.24941136837005615 Top Similarities: [ { "cid": 160090827, "canonical_smiles": "CCCC(CCC)C(=O)NN=C(N)N.C(=NN)(N)N", "iupac_name": "2-aminoguanidine;N-(diaminomethylideneamino)-2-propylpentanamide", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 163837552, "canonical_smiles": "C=NC(CC(N)N)(COCC(CC(N)N)(N)N=C)N", "iupac_name": "3-(methylideneamino)-4-[2,4,4-triamino-2-(methylideneamino)butoxy]butane-1,1,3-triamine", "tanimoto_similarity": 0.05 } ]
266	C26H52FN7O6S2	-2.72	-4.41013	6.145867477191529	Difficult	0.0	False	True
AI Model: v1 @ 0.7 SMILES: NC(N)NCCCC[C@H1](OCC1C)C1(C)OCOS(C)=CCCC=2[NH1]C=2[NH1]C(N)N(C)O[C@H1](CSCCOC=O)CF FDA Approved: False Molecular Formula: C26H52FN7O6S2 Molecular Weight: 641.8770000000002 DiffDock Confidence: -2.72 GNINA Minimized Affinity: -4.41013 GNINA Scored Affinity: 2.18394 Adjusted Dock Score: 0.6780968181818181 Good Docking Quality: False Synthesis Accessibility Score: 6.145867477191529 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5264103212139256 Epoxide Ring Present: False PAINS: True logP: 0.8396000000000068 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 6.0 Lipinski: 1.0 QED: 0.02702458530427459 TPSA: 190.51999999999998 AMES: 0.9883868217468261 BBB Martins: 0.6072415053844452 Bioavailability Ma: 0.8777828931808471 Carcinogens Lagunin: 0.5055902063846588 ClinTox: 0.874686861038208 Top Similarities: []
267	C16H41N10O	-3.53	-4.49817	5.08207964004483	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCN(NCNNN)NN(CNCC)CCC[C@@H1]CCNCC(C)C=O FDA Approved: False Molecular Formula: C16H41N10O Molecular Weight: 389.57300000000015 DiffDock Confidence: -3.53 GNINA Minimized Affinity: -4.49817 GNINA Scored Affinity: -1.43751 Adjusted Dock Score: 0.6415986363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.08207964004483 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5263262327464785 Epoxide Ring Present: False PAINS: False logP: -2.016909999999993 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.03635717032479864 TPSA: 133.78 AMES: 0.9282814502716065 BBB Martins: 0.20196976587176324 Bioavailability Ma: 0.7248574554920196 Carcinogens Lagunin: 0.9305210709571838 ClinTox: 0.31805589720606803 Top Similarities: []
268	C11H33N13O	-3.3	-4.3737	5.268306203087334	Moderate	0.0	False	True
AI Model: v4 @ 0.4 SMILES: CNN=NNNNCCNNN(C)NCNCCCC(N)NCC=O FDA Approved: False Molecular Formula: C11H33N13O Molecular Weight: 363.4750000000002 DiffDock Confidence: -3.3 GNINA Minimized Affinity: -4.3737 GNINA Scored Affinity: -1.83004 Adjusted Dock Score: 0.647440909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.268306203087334 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5259853419515945 Epoxide Ring Present: False PAINS: True logP: -4.0669999999999975 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.03531135455847217 TPSA: 179.32 AMES: 0.9970070123672485 BBB Martins: 0.20158684365451335 Bioavailability Ma: 0.908154296875 Carcinogens Lagunin: 0.9722802877426148 ClinTox: 0.259826447442174 Top Similarities: []
269	C4H8N3NaO8	-1.49	-3.0858	6.211407590223734	Difficult	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CC=NON=C[O-1].[Na+1](O)(OC(O)ON=O)=O FDA Approved: False Molecular Formula: C4H8N3NaO8 Molecular Weight: 249.111 DiffDock Confidence: -1.49 GNINA Minimized Affinity: -3.0858 GNINA Scored Affinity: -1.56645 Adjusted Dock Score: 0.6793999999999999 Good Docking Quality: False Synthesis Accessibility Score: 6.211407590223734 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5258009424394725 Epoxide Ring Present: False PAINS: False logP: -4.918299999999997 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.11799330667100877 TPSA: 162.43 AMES: 0.8201952695846557 BBB Martins: 0.7308899581432342 Bioavailability Ma: 0.5326819479465484 Carcinogens Lagunin: 0.4382863074541092 ClinTox: 0.13590091988444328 Top Similarities: []
270	C20H37N3O2	-4.24	-5.23481	5.902556496442704	Moderate	0.12643678160919541	False	False
AI Model: v1 @ 1.0 SMILES: CN(N)COCC[C@H1]1C(C=CCCC)(C)C2C3C(N)CCOC(C)C321 FDA Approved: False Molecular Formula: C20H37N3O2 Molecular Weight: 351.53500000000014 DiffDock Confidence: -4.24 GNINA Minimized Affinity: -5.23481 GNINA Scored Affinity: -1.7735 Adjusted Dock Score: 0.6395822727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.902556496442704 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12643678160919541 Overall Score: 0.5257482945931576 Epoxide Ring Present: False PAINS: False logP: 2.5170000000000003 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.23106093803227765 TPSA: 73.74 AMES: 0.6692312717437744 BBB Martins: 0.9678366661071778 Bioavailability Ma: 0.8781638622283936 Carcinogens Lagunin: 0.2174449235200882 ClinTox: 0.6353527009487152 Top Similarities: [ { "cid": 44318803, "canonical_smiles": "CCCCCCCCCC(=O)NN=C1CC2(CCN(CC2)C)OC1C", "iupac_name": "N-[(E)-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)amino]decanamide", "tanimoto_similarity": 0.12643678160919541 }, { "cid": 162657777, "canonical_smiles": "CC1(C2CCC1(C(C2)OC(=O)CCCN3CCN(CC3)CCN)C)C", "iupac_name": "[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-(2-aminoethyl)piperazin-1-yl]butanoate", "tanimoto_similarity": 0.10344827586206896 }, { "cid": 67881085, "canonical_smiles": "CCCCCCCCCCCCCCCC(=O)C1(C=CNC(=O)N1)N", "iupac_name": "4-amino-4-hexadecanoyl-1,3-dihydropyrimidin-2-one", "tanimoto_similarity": 0.10126582278481013 } ]
271	C17H28N4O2	-3.03	-4.11983	5.3678391955221185	Moderate	0.0	True	True
AI Model: v1 @ 1.0 SMILES: N=NN(C)CC[C@@H1]=C1CCCC2=CC2NCCCOC1C3OC3 FDA Approved: False Molecular Formula: C17H28N4O2 Molecular Weight: 320.437 DiffDock Confidence: -3.03 GNINA Minimized Affinity: -4.11983 GNINA Scored Affinity: -2.72987 Adjusted Dock Score: 0.6494013636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.3678391955221185 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5250477931298115 Epoxide Ring Present: True PAINS: True logP: 2.43687 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.35308605988954145 TPSA: 73.24000000000001 AMES: 0.9344429612159729 BBB Martins: 0.8781980752944947 Bioavailability Ma: 0.8798582792282105 Carcinogens Lagunin: 0.2417155086994171 ClinTox: 0.6297827303409577 Top Similarities: []
272	C4H13N7O5	-1.87	-2.53218	4.974585714425115	Moderate	0.0	False	True
AI Model: v3 @ 0.4 SMILES: NNN=NN=O.ONC(C)COCON=O FDA Approved: False Molecular Formula: C4H13N7O5 Molecular Weight: 239.19199999999995 DiffDock Confidence: -1.87 GNINA Minimized Affinity: -2.53218 GNINA Scored Affinity: 1.01012 Adjusted Dock Score: 0.6352354545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.974585714425115 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5245789184673207 Epoxide Ring Present: False PAINS: True logP: -0.47589999999999977 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.10966168267130616 TPSA: 172.34999999999997 AMES: 0.9999526023864747 BBB Martins: 0.5697037100791931 Bioavailability Ma: 0.9901708245277405 Carcinogens Lagunin: 0.9849542856216431 ClinTox: 0.49970999360084534 Top Similarities: []
273	C8H20N6OS+	-1.84	-3.95594	6.917045597267864	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: C1NNN([C@@H1]2)N[NH2+1]C=O.N[C@@H1][C@H1](C)CS2[C@@H1]1 FDA Approved: False Molecular Formula: C8H20N6OS+ Molecular Weight: 248.35600000000002 DiffDock Confidence: -1.84 GNINA Minimized Affinity: -3.95594 GNINA Scored Affinity: 0.13178 Adjusted Dock Score: 0.7014518181818182 Good Docking Quality: False Synthesis Accessibility Score: 6.917045597267864 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5244537796566737 Epoxide Ring Present: False PAINS: False logP: -2.5105299999999975 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.13442253508363194 TPSA: 99.02999999999999 AMES: 0.9791085481643677 BBB Martins: 0.12390070501714945 Bioavailability Ma: 0.8011734127998352 Carcinogens Lagunin: 0.7476841807365417 ClinTox: 0.018007270444650204 Top Similarities: []
274	C26H44FN6O4	-3.83	-5.11284	5.618985020289599	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)NC2CCC[C@H1]2C(C(=O)CCCCCCCC[NH1]C=3C=C=3)CC1(OON[C@@H1]CCCC=O)CF FDA Approved: False Molecular Formula: C26H44FN6O4 Molecular Weight: 523.6740000000003 DiffDock Confidence: -3.83 GNINA Minimized Affinity: -5.11284 GNINA Scored Affinity: 25.14487 Adjusted Dock Score: 0.6545381818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.618985020289599 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5228057066198272 Epoxide Ring Present: False PAINS: False logP: 2.9514899999999997 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.04054626738366417 TPSA: 129.98000000000002 AMES: 0.9888839840888977 BBB Martins: 0.5493555426597595 Bioavailability Ma: 0.8598341345787048 Carcinogens Lagunin: 0.7472251653671265 ClinTox: 0.9069160938262939 Top Similarities: []
275	C14H37N11O2S	-2.9	-3.46344	4.881423436094843	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNNC(NNNCNNNCNC=O)CNCCCCNCCSCC=O FDA Approved: False Molecular Formula: C14H37N11O2S Molecular Weight: 423.5920000000004 DiffDock Confidence: -2.9 GNINA Minimized Affinity: -3.46344 GNINA Scored Affinity: 13.03711 Adjusted Dock Score: 0.6260654545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.881423436094843 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5206886913191046 Epoxide Ring Present: False PAINS: False logP: -4.213399999999999 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 11.0 Lipinski: 2.0 QED: 0.03132035465816178 TPSA: 166.47 AMES: 0.9680341124534607 BBB Martins: 0.15145190991461277 Bioavailability Ma: 0.7323916018009186 Carcinogens Lagunin: 0.8553187608718872 ClinTox: 0.1792034494690597 Top Similarities: []
276	C17H41N11O4	-3.31	-4.13317	5.173908291576164	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(N)CNCNNN(CCC=O)CNCCCCNCC=NOOCNC[C@@H1]=O FDA Approved: False Molecular Formula: C17H41N11O4 Molecular Weight: 463.58800000000036 DiffDock Confidence: -3.31 GNINA Minimized Affinity: -4.13317 GNINA Scored Affinity: 27.75581 Adjusted Dock Score: 0.6360077272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.173908291576164 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5206515051366913 Epoxide Ring Present: False PAINS: False logP: -3.9605999999999986 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.015070302762712873 TPSA: 190.45999999999995 AMES: 0.9721498847007751 BBB Martins: 0.11544659808278084 Bioavailability Ma: 0.5685188621282578 Carcinogens Lagunin: 0.86806720495224 ClinTox: 0.21926553491503 Top Similarities: []
277	C8H17N3O6-2	-3.38	-4.4123	5.488472107751731	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NC=NN(C(CCC)C[O-1])COCOOO[O-1] FDA Approved: False Molecular Formula: C8H17N3O6-2 Molecular Weight: 251.23899999999995 DiffDock Confidence: -3.38 GNINA Minimized Affinity: -4.4123 GNINA Scored Affinity: 2.09973 Adjusted Dock Score: 0.6451954545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.488472107751731 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5196332208378402 Epoxide Ring Present: False PAINS: False logP: -2.1938999999999966 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.10951619703539295 TPSA: 124.66000000000001 AMES: 0.9355901837348938 BBB Martins: 0.8412813782691956 Bioavailability Ma: 0.9244191169738769 Carcinogens Lagunin: 0.6255831122398376 ClinTox: 0.09959566742181777 Top Similarities: []
278	C8H20N6NaO5+	-1.76	-3.11708	6.136216302208232	Difficult	0.0	False	False
AI Model: v3 @ 0.7 SMILES: [NH3+1]C=NN(N)C(C)[O-1].ON[Na+1]OCCNC=[C@@H1]OC=O FDA Approved: False Molecular Formula: C8H20N6NaO5+ Molecular Weight: 303.27500000000003 DiffDock Confidence: -1.76 GNINA Minimized Affinity: -3.11708 GNINA Scored Affinity: -1.2169 Adjusted Dock Score: 0.6673218181818182 Good Docking Quality: False Synthesis Accessibility Score: 6.136216302208232 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5196210417691101 Epoxide Ring Present: False PAINS: False logP: -6.811800000000004 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.03023514929939277 TPSA: 172.14 AMES: 0.974609649181366 BBB Martins: 0.2557206332683563 Bioavailability Ma: 0.6411485314369202 Carcinogens Lagunin: 0.8198220729827881 ClinTox: 0.035666868067346515 Top Similarities: []
279	C9H21N9O2S	-2.05	-4.08219	7.028652208834981	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: C1NN(NCN=2)CCCC=2CNNN1S(=O)CNNC=O FDA Approved: False Molecular Formula: C9H21N9O2S Molecular Weight: 319.39500000000004 DiffDock Confidence: -2.05 GNINA Minimized Affinity: -4.08219 GNINA Scored Affinity: -2.20698 Adjusted Dock Score: 0.6966904545454546 Good Docking Quality: False Synthesis Accessibility Score: 7.028652208834981 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5188787463693237 Epoxide Ring Present: False PAINS: False logP: -3.3559999999999954 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.1763429827029431 TPSA: 125.16 AMES: 0.9854812383651733 BBB Martins: 0.3402759090065956 Bioavailability Ma: 0.9298563599586487 Carcinogens Lagunin: 0.7067900955677032 ClinTox: 0.1291863512247801 Top Similarities: []
280	C30H54N9O9	-3.37	-5.27155	6.686797696375603	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: CCNNC(CC=O)CNC=C=C(C(N)C[NH1]C[C@H1]C)[NH1]CC=C[C@@H1](C=O)O[C@@H1](CON=O)C(=O)CN[C@@H1](C)C(OON1C)(O)C[C@@H1]1C FDA Approved: False Molecular Formula: C30H54N9O9 Molecular Weight: 684.8160000000001 DiffDock Confidence: -3.37 GNINA Minimized Affinity: -5.27155 GNINA Scored Affinity: 4.67658 Adjusted Dock Score: 0.6847522727272728 Good Docking Quality: False Synthesis Accessibility Score: 6.686797696375603 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5187156951310473 Epoxide Ring Present: False PAINS: False logP: -1.5952099999999918 Hydrogen Bond Acceptors: 18.0 Hydrogen Bond Donors: 8.0 Lipinski: 1.0 QED: 0.0088093386379989 TPSA: 239.22999999999996 AMES: 0.9602395057678222 BBB Martins: 0.08181281723082065 Bioavailability Ma: 0.7253661990165711 Carcinogens Lagunin: 0.6774099946022034 ClinTox: 0.6791721522808075 Top Similarities: []
281	C20H47N9O5S	-3.85	-5.04406	5.736563072820749	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CCNN(NNCCNCNN)OCCN[C@@H1]C(CS=O)C(CCCOCCCN)(O)C[C@@H1]C=O FDA Approved: False Molecular Formula: C20H47N9O5S Molecular Weight: 525.7210000000005 DiffDock Confidence: -3.85 GNINA Minimized Affinity: -5.04406 GNINA Scored Affinity: 23.12045 Adjusted Dock Score: 0.6504118181818181 Good Docking Quality: False Synthesis Accessibility Score: 5.736563072820749 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5175107246443874 Epoxide Ring Present: False PAINS: False logP: -3.2530199999999967 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.012184402067659784 TPSA: 200.29 AMES: 0.9438781857490539 BBB Martins: 0.12992814183235168 Bioavailability Ma: 0.5272645950317383 Carcinogens Lagunin: 0.7948948502540588 ClinTox: 0.4737172186374664 Top Similarities: []
282	C28H54N7O9S2	-3.72	-5.31747	6.4505637804225655	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNCNC(NCC=O)NOOC[C@@H1]C(CCC=O)CCS(C(CN=O)CCC=O)(C)CCN=CCCCC(O)CSOCN=O FDA Approved: False Molecular Formula: C28H54N7O9S2 Molecular Weight: 696.9140000000001 DiffDock Confidence: -3.72 GNINA Minimized Affinity: -5.31747 GNINA Scored Affinity: 32.56124 Adjusted Dock Score: 0.6693395454545454 Good Docking Quality: False Synthesis Accessibility Score: 6.4505637804225655 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5139470649805087 Epoxide Ring Present: False PAINS: False logP: 2.006690000000007 Hydrogen Bond Acceptors: 17.0 Hydrogen Bond Donors: 5.0 Lipinski: 2.0 QED: 0.00925497708918901 TPSA: 218.46999999999997 AMES: 0.918910813331604 BBB Martins: 0.07462182668969035 Bioavailability Ma: 0.35300979018211365 Carcinogens Lagunin: 0.6720468044281006 ClinTox: 0.3705013707280159 Top Similarities: []
283	C11H29N7O2	-3.78	-3.19778	4.516804305871235	Moderate	0.1320754716981132	False	False
AI Model: v4 @ 0.7 SMILES: CNNC(N)CCCNN(CCNC)OCCNC=O FDA Approved: False Molecular Formula: C11H29N7O2 Molecular Weight: 291.4 DiffDock Confidence: -3.78 GNINA Minimized Affinity: -3.19778 GNINA Scored Affinity: 9.30848 Adjusted Dock Score: 0.56999 Good Docking Quality: False Synthesis Accessibility Score: 4.516804305871235 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1320754716981132 Overall Score: 0.5121536139575785 Epoxide Ring Present: False PAINS: False logP: -2.5209999999999946 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.08474345119461961 TPSA: 115.71000000000001 AMES: 0.9873888254165649 BBB Martins: 0.4048688977956772 Bioavailability Ma: 0.9650110483169556 Carcinogens Lagunin: 0.9517210960388184 ClinTox: 0.4146561026573181 Top Similarities: [ { "cid": 88007129, "canonical_smiles": "C(CNCCNCCNCCN)N.C(C(=O)N)C(=O)N", "iupac_name": "N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;propanediamide", "tanimoto_similarity": 0.1320754716981132 } ]
284	C16H30N5O5	-3.05	-3.34938	5.494257759858753	Moderate	0.08860759493670886	False	False
AI Model: v2 @ 0.7 SMILES: CCNNC(CC=O)CNOCN[C@@H1](CNC[C@H1]C(C=O)CC=O)C=O FDA Approved: False Molecular Formula: C16H30N5O5 Molecular Weight: 372.4460000000001 DiffDock Confidence: -3.05 GNINA Minimized Affinity: -3.34938 GNINA Scored Affinity: 7.61245 Adjusted Dock Score: 0.6133809090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.494257759858753 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08860759493670886 Overall Score: 0.5121163354860694 Epoxide Ring Present: False PAINS: False logP: -2.108109999999993 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.06985386671442564 TPSA: 137.66 AMES: 0.9652134299278259 BBB Martins: 0.12089787349104882 Bioavailability Ma: 0.8563323855400086 Carcinogens Lagunin: 0.9408560037612915 ClinTox: 0.29995163679122927 Top Similarities: [ { "cid": 57932338, "canonical_smiles": "CNC(=O)NCCC[NH2+]C(CCC(C=O)(C=O)NCCCN)(C=O)C=O", "iupac_name": "[5-(3-aminopropylamino)-2,5-diformyl-1,6-dioxohexan-2-yl]-[3-(methylcarbamoylamino)propyl]azanium", "tanimoto_similarity": 0.08860759493670886 }, { "cid": 161815053, "canonical_smiles": "CC(C(=O)NCCC(=O)O)N1CCNCCNCCN(CC1)CC(=O)[O-]", "iupac_name": "2-[4-[1-(2-carboxyethylamino)-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate", "tanimoto_similarity": 0.08860759493670886 }, { "cid": 7389937, "canonical_smiles": "CC(=NNC(=O)C(=O)NCCOC)CC(=O)NCCC[NH+]1CCOCC1", "iupac_name": "N-(2-methoxyethyl)-N'-[(Z)-[4-(3-morpholin-4-ium-4-ylpropylamino)-4-oxobutan-2-ylidene]amino]oxamide", "tanimoto_similarity": 0.05747126436781609 } ]
285	C18H27N5O	-3.85	-5.93428	7.2447956012465005	Difficult	0.0	True	False
AI Model: v1 @ 1.0 SMILES: N1N(C)N2CCC3C[C@H1]=C1CCCC4(N)NC=CCC3=C2C5OC54 FDA Approved: False Molecular Formula: C18H27N5O Molecular Weight: 329.4480000000001 DiffDock Confidence: -3.85 GNINA Minimized Affinity: -5.93428 GNINA Scored Affinity: 16.92071 Adjusted Dock Score: 0.6908763636363637 Good Docking Quality: False Synthesis Accessibility Score: 7.2447956012465005 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5102964007803809 Epoxide Ring Present: True PAINS: False logP: 1.3147 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5824407254296872 TPSA: 69.09 AMES: 0.5687119841575623 BBB Martins: 0.4387227565050125 Bioavailability Ma: 0.8523197650909424 Carcinogens Lagunin: 0.19260222390294074 ClinTox: 0.43139082193374634 Top Similarities: []
286	C14H34N11O4P	-3.07	-4.18636	6.062592587018465	Difficult	0.0	False	True
AI Model: v4 @ 1.0 SMILES: CNN=NCNNNCCNNNCCOCNOCC(C=NCCPC=O)C=O FDA Approved: False Molecular Formula: C14H34N11O4P Molecular Weight: 451.4730000000002 DiffDock Confidence: -3.07 GNINA Minimized Affinity: -4.18636 GNINA Scored Affinity: 3.97281 Adjusted Dock Score: 0.6504254545454546 Good Docking Quality: False Synthesis Accessibility Score: 6.062592587018465 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5102744879652463 Epoxide Ring Present: False PAINS: True logP: -3.021999999999993 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.014140575732580884 TPSA: 185.91999999999996 AMES: 0.995584237575531 BBB Martins: 0.16207030303776265 Bioavailability Ma: 0.8319117903709412 Carcinogens Lagunin: 0.9479815363883972 ClinTox: 0.49073427990078927 Top Similarities: []
287	C7H20N4NaO2+	-2.29	-2.5623	5.086310894424857	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCC(NCCC)C(C)[O-1].[Na+1]([NH3+1])N=O FDA Approved: False Molecular Formula: C7H20N4NaO2+ Molecular Weight: 215.253 DiffDock Confidence: -2.29 GNINA Minimized Affinity: -2.5623 GNINA Scored Affinity: -0.37834 Adjusted Dock Score: 0.6156045454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.086310894424857 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5093360457804578 Epoxide Ring Present: False PAINS: False logP: -5.024199999999997 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3033969176363124 TPSA: 118.18 AMES: 0.9335702419281006 BBB Martins: 0.12257508412003518 Bioavailability Ma: 0.7973888516426086 Carcinogens Lagunin: 0.8711752653121948 ClinTox: 0.009288503899006173 Top Similarities: []
288	C15H40N12O3	-3.79	-4.26812	5.192927088723657	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNC(NNCC)NNN(C)NCCNCCCC(CCC(=O)CNO)NN=O FDA Approved: False Molecular Formula: C15H40N12O3 Molecular Weight: 436.56600000000026 DiffDock Confidence: -3.79 GNINA Minimized Affinity: -4.26812 GNINA Scored Affinity: -0.76279 Adjusted Dock Score: 0.6181418181818181 Good Docking Quality: False Synthesis Accessibility Score: 5.192927088723657 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5086160242909894 Epoxide Ring Present: False PAINS: False logP: -3.108799999999998 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 11.0 Lipinski: 2.0 QED: 0.033380337683147576 TPSA: 190.26999999999998 AMES: 0.9958843469619751 BBB Martins: 0.1691979829221964 Bioavailability Ma: 0.9161684513092041 Carcinogens Lagunin: 0.9789573788642884 ClinTox: 0.5068667888641357 Top Similarities: []
289	C7H19N3Na3O4+2	-1.43	-2.60306	6.598278837928246	Difficult	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NCC(CCC([O-1])CC)O[O-1].[Na+1].[Na+1]N[Na+1]O[NH3+1] FDA Approved: False Molecular Formula: C7H19N3Na3O4+2 Molecular Weight: 278.216 DiffDock Confidence: -1.43 GNINA Minimized Affinity: -2.60306 GNINA Scored Affinity: -0.11831 Adjusted Dock Score: 0.6604572727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.598278837928246 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5048910308743219 Epoxide Ring Present: False PAINS: False logP: -12.33450000000001 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2294857870608035 TPSA: 130.27 AMES: 0.6750952780246735 BBB Martins: 0.15794029086828232 Bioavailability Ma: 0.7533189177513122 Carcinogens Lagunin: 0.2986594930291176 ClinTox: 0.0052725379806361165 Top Similarities: []
290	C8H15N3Na2O7P	-1.95	-2.9091	6.280286624704643	Difficult	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NNC=C(C(OC)=C[O-1])O[O-1].[Na+1].[Na+1]NC(P)OC=O.C=O FDA Approved: False Molecular Formula: C8H15N3Na2O7P Molecular Weight: 342.17600000000016 DiffDock Confidence: -1.95 GNINA Minimized Affinity: -2.9091 GNINA Scored Affinity: -1.09396 Adjusted Dock Score: 0.6483681818181818 Good Docking Quality: False Synthesis Accessibility Score: 6.280286624704643 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5040996154106039 Epoxide Ring Present: False PAINS: False logP: -9.373800000000005 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.046667120123588125 TPSA: 158.03 AMES: 0.9792110681533813 BBB Martins: 0.4294559955596924 Bioavailability Ma: 0.8348340272903443 Carcinogens Lagunin: 0.7082001209259033 ClinTox: 0.36975021958351134 Top Similarities: []
291	C34H60N12Na2O15S4+4	-3.13	-5.26667	7.71199980435661	Difficult	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NC=NCN=O.C.[Na+1]N[Na+1]OOOOC([NH3+1])NC(C1)CCSCCSC([C@H1]C=N1)O[C@@H1](CC[C@H1](O)S[NH3+1])ONSC([C@@H1])ON2C([C@@H1])CC(=O)N[C@H1](C=O)C2C(CC(OC=CC)=O)N(C=O)[C@@H1]=O FDA Approved: False Molecular Formula: C34H60N12Na2O15S4+4 Molecular Weight: 1051.171 DiffDock Confidence: -3.13 GNINA Minimized Affinity: -5.26667 GNINA Scored Affinity: 23.41547 Adjusted Dock Score: 0.6965304545454546 Good Docking Quality: False Synthesis Accessibility Score: 7.71199980435661 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5035892442466208 Epoxide Ring Present: False PAINS: False logP: -8.179330000000034 Hydrogen Bond Acceptors: 26.0 Hydrogen Bond Donors: 8.0 Lipinski: 1.0 QED: 0.0026925270178826508 TPSA: 369.46999999999997 AMES: 0.8869682431221009 BBB Martins: 0.025231618876568974 Bioavailability Ma: 0.21589392870664598 Carcinogens Lagunin: 0.26200382113456727 ClinTox: 0.07112720161676407 Top Similarities: []
292	C9H17N3O6P-	-1.79	-3.47829	7.2969989427413395	Difficult	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NN([C@H1](N1)CCC2[O-1])C13C=C=O.O.C(O)(O)P(=O)[C@@H1]23 FDA Approved: False Molecular Formula: C9H17N3O6P- Molecular Weight: 294.224 DiffDock Confidence: -1.79 GNINA Minimized Affinity: -3.47829 GNINA Scored Affinity: 10.70378 Adjusted Dock Score: 0.6822404545454545 Good Docking Quality: False Synthesis Accessibility Score: 7.2969989427413395 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.503522985615849 Epoxide Ring Present: False PAINS: False logP: -3.929999999999997 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.17675704880086018 TPSA: 170.44999999999996 AMES: 0.8942211985588073 BBB Martins: 0.14921584352850914 Bioavailability Ma: 0.7921407580375671 Carcinogens Lagunin: 0.4001977153122425 ClinTox: 0.19565893560647965 Top Similarities: []
293	C9H18N2O-	-2.72	-2.98676	5.299106170788734	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCC=NCC[C@H1]C(C)CC[O-1] FDA Approved: False Molecular Formula: C9H18N2O- Molecular Weight: 170.25599999999994 DiffDock Confidence: -2.72 GNINA Minimized Affinity: -2.98676 GNINA Scored Affinity: 0.05924 Adjusted Dock Score: 0.6133981818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.299106170788734 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.503173125497624 Epoxide Ring Present: False PAINS: False logP: -0.003210000000000157 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.43150447837719474 TPSA: 61.44 AMES: 0.2851239562034607 BBB Martins: 0.6358082354068756 Bioavailability Ma: 0.9134938597679139 Carcinogens Lagunin: 0.5819164395332337 ClinTox: 0.07220378331840038 Top Similarities: []
294	C8H18N2NaO8	-3.31	-3.5428	5.329871091366954	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(=O)OC(C)[O-1].ON[Na+1](C)COCOON=O FDA Approved: False Molecular Formula: C8H18N2NaO8 Molecular Weight: 293.228 DiffDock Confidence: -3.31 GNINA Minimized Affinity: -3.5428 GNINA Scored Affinity: 8.25946 Adjusted Dock Score: 0.6091727272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.329871091366954 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.49974291514134045 Epoxide Ring Present: False PAINS: False logP: -3.2398999999999942 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.08531578906790899 TPSA: 138.74 AMES: 0.7676822185516358 BBB Martins: 0.5042639255523682 Bioavailability Ma: 0.7295742750167846 Carcinogens Lagunin: 0.5039241075515747 ClinTox: 0.18202164471149446 Top Similarities: []
295	C16H33N9O11S	-3.43	-4.80823	6.838360191848209	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNN[C@H1]C(CC=[NH1])O[C@@H1][C@@H1]=C(C)ONCOON(SN=O)OOON[C@@H1](C)C(OON1C)(O)C[C@@H1]1C FDA Approved: False Molecular Formula: C16H33N9O11S Molecular Weight: 559.5590000000002 DiffDock Confidence: -3.43 GNINA Minimized Affinity: -4.80823 GNINA Scored Affinity: 8.78556 Adjusted Dock Score: 0.6606922727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.838360191848209 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4997086396761004 Epoxide Ring Present: False PAINS: False logP: -0.45624999999999605 Hydrogen Bond Acceptors: 21.0 Hydrogen Bond Donors: 7.0 Lipinski: 1.0 QED: 0.010217701111953857 TPSA: 237.19999999999996 AMES: 0.9958044171333313 BBB Martins: 0.16425455100834369 Bioavailability Ma: 0.8386655449867249 Carcinogens Lagunin: 0.8696809053421021 ClinTox: 0.7892361044883728 Top Similarities: []
296	C4H10IN4O	-2.65	-3.10859	5.859320648726795	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NCN(NC[C@H1]I)[N+1]C[O-1] FDA Approved: False Molecular Formula: C4H10IN4O Molecular Weight: 257.055 DiffDock Confidence: -2.65 GNINA Minimized Affinity: -3.10859 GNINA Scored Affinity: -1.43925 Adjusted Dock Score: 0.6224359090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.859320648726795 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.49659843760405104 Epoxide Ring Present: False PAINS: False logP: -1.856809999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.33221447459129533 TPSA: 78.45 AMES: 0.9978430271148682 BBB Martins: 0.4830981120467186 Bioavailability Ma: 0.937149441242218 Carcinogens Lagunin: 0.9923125147819519 ClinTox: 0.07803659107594285 Top Similarities: []
297	C17H32FN5O2S	-2.59	-2.38404	6.224265836148707	Difficult	0.12380952380952381	False	False
AI Model: v1 @ 1.0 SMILES: N1C(N)(C)CCCC(CC=C=C(O2)[C@@H1]=N2)C1CNCCS(N)[C@@H1](O)CF FDA Approved: False Molecular Formula: C17H32FN5O2S Molecular Weight: 389.54100000000017 DiffDock Confidence: -2.59 GNINA Minimized Affinity: -2.38404 GNINA Scored Affinity: 13.85849 Adjusted Dock Score: 0.5925018181818182 Good Docking Quality: False Synthesis Accessibility Score: 6.224265836148707 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.12380952380952381 Overall Score: 0.4876028140307503 Epoxide Ring Present: False PAINS: False logP: 0.6170999999999998 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.19550104999496154 TPSA: 117.92 AMES: 0.715303897857666 BBB Martins: 0.4440629810094833 Bioavailability Ma: 0.7277722001075745 Carcinogens Lagunin: 0.48260289430618286 ClinTox: 0.6527781248092651 Top Similarities: [ { "cid": 156621463, "canonical_smiles": "C1CC(CC(C1)F)CN2CC(CN2)NC(=O)C3CC(ON3)C(CCN)S", "iupac_name": "5-(3-amino-1-sulfanylpropyl)-N-[1-[(3-fluorocyclohexyl)methyl]pyrazolidin-4-yl]-1,2-oxazolidine-3-carboxamide", "tanimoto_similarity": 0.12380952380952381 }, { "cid": 20671056, "canonical_smiles": "CCCCCCCCC(C)COCCCNC(=O)NNC1=NC(=NS1)F", "iupac_name": "1-[(3-fluoro-1,2,4-thiadiazol-5-yl)amino]-3-[3-(2-methyldecoxy)propyl]urea", "tanimoto_similarity": 0.12 }, { "cid": 129313524, "canonical_smiles": "CC=C(C=CC(=C)S(=O)N)C(C(CF)N(C=C(CCN(C)C)N)N)OC", "iupac_name": "(3Z,5E)-7-[amino-[(Z)-2-amino-4-(dimethylamino)but-1-enyl]amino]-5-ethylidene-8-fluoro-6-methoxyocta-1,3-diene-2-sulfinamide", "tanimoto_similarity": 0.11224489795918367 } ]
298	C8H18N3NaO4+	-2.95	-3.20722	6.064611020939361	Difficult	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NCC(C=O)(CC[O-1])C[C@H1]C=O.N[Na+1]O[NH3+1] FDA Approved: False Molecular Formula: C8H18N3NaO4+ Molecular Weight: 243.239 DiffDock Confidence: -2.95 GNINA Minimized Affinity: -3.20722 GNINA Scored Affinity: -1.67321 Adjusted Dock Score: 0.6119190909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.064611020939361 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.48520049751447886 Epoxide Ring Present: False PAINS: False logP: -6.288310000000003 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2193921349485792 TPSA: 146.11 AMES: 0.8328151702880859 BBB Martins: 0.11218779534101486 Bioavailability Ma: 0.538740360736847 Carcinogens Lagunin: 0.5400621950626373 ClinTox: 0.006871043617138639 Top Similarities: []
299	C27H42N6O5	-4.05	-4.08995	6.8684777330380005	Difficult	0.1746031746031746	False	False
AI Model: v1 @ 0.7 SMILES: NC(C)NCNC1CC1C=CC(OC2=O)(C=O)[C@@H1][C@@H1](C)CC(N[C@H1]2)CCCC[C@@H1]C=NC[C@@H1]NC(=O)C=O FDA Approved: False Molecular Formula: C27H42N6O5 Molecular Weight: 530.6700000000004 DiffDock Confidence: -4.05 GNINA Minimized Affinity: -4.08995 GNINA Scored Affinity: -2.68103 Adjusted Dock Score: 0.5970431818181818 Good Docking Quality: False Synthesis Accessibility Score: 6.8684777330380005 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.1746031746031746 Overall Score: 0.4838579280825611 Epoxide Ring Present: False PAINS: False logP: 0.5298600000000051 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.03431144251871412 TPSA: 164.00999999999996 AMES: 0.7777685999870301 BBB Martins: 0.2216760918498039 Bioavailability Ma: 0.5173761188983917 Carcinogens Lagunin: 0.27291273772716523 ClinTox: 0.6667339563369751 Top Similarities: [ { "cid": 146683670, "canonical_smiles": "CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CC(CC2C(=O)NC(CCCN=C(N)N)C=O)C", "iupac_name": "(2S,4S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide", "tanimoto_similarity": 0.1746031746031746 }, { "cid": 44358868, "canonical_smiles": "CC1(CCC(N1C(=O)C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)NC(CCCN=C(N)N)C=O)C", "iupac_name": "tert-butyl N-[(2S)-1-[5-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dimethylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate", "tanimoto_similarity": 0.171875 }, { "cid": 142411603, "canonical_smiles": "CC(C)(CC(=O)NC1=C(C(=CN=C1)C(=O)O)N)NC(=O)C(C2CCCCC2)NC(=O)C(C3CCCCC3)N", "iupac_name": "4-amino-5-[[3-[[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]amino]-3-methylbutanoyl]amino]pyridine-3-carboxylic acid", "tanimoto_similarity": 0.14049586776859505 } ]
300	C9H26N9O3S	-4.46	-4.12224	5.190195317484524	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNNN(NNC[C@H1]N(C)NC=O)OCCNCCNS=O FDA Approved: False Molecular Formula: C9H26N9O3S Molecular Weight: 340.4340000000001 DiffDock Confidence: -4.46 GNINA Minimized Affinity: -4.12224 GNINA Scored Affinity: 12.44047 Adjusted Dock Score: 0.5780109090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.190195317484524 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.48259163940943484 Epoxide Ring Present: False PAINS: False logP: -4.337709999999994 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.05683193331093791 TPSA: 134.06 AMES: 0.9901453971862793 BBB Martins: 0.29381021186709405 Bioavailability Ma: 0.8656087040901184 Carcinogens Lagunin: 0.9346150875091552 ClinTox: 0.21515385527163744 Top Similarities: []
301	C29H56N11O8S	-4.17	-4.92948	6.877802678651271	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNNN(NCNC)CNNOCN(C)CCCN(SC1)C1(OCC=C=O)CC(C[C@@H1][C@H1])CCO[C@@H1](N)OC=CC([C@@H1])CCCOON=O FDA Approved: False Molecular Formula: C29H56N11O8S Molecular Weight: 718.9030000000001 DiffDock Confidence: -4.17 GNINA Minimized Affinity: -4.92948 GNINA Scored Affinity: 4.70598 Adjusted Dock Score: 0.6292036363636363 Good Docking Quality: False Synthesis Accessibility Score: 6.877802678651271 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.478364526333002 Epoxide Ring Present: False PAINS: False logP: 0.16427000000001013 Hydrogen Bond Acceptors: 20.0 Hydrogen Bond Donors: 7.0 Lipinski: 1.0 QED: 0.006805232260694709 TPSA: 209.79999999999995 AMES: 0.9660659551620483 BBB Martins: 0.22889893352985383 Bioavailability Ma: 0.746815538406372 Carcinogens Lagunin: 0.7883031129837036 ClinTox: 0.6947275519371032 Top Similarities: []
302	C8H18N4NaO6+	-3.78	-3.72631	5.893548472566904	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: [NH3+1]CC(=NO[C@H1]CNC[O-1])COOC=O.C.[Na+1]N=O FDA Approved: False Molecular Formula: C8H18N4NaO6+ Molecular Weight: 289.24399999999997 DiffDock Confidence: -3.78 GNINA Minimized Affinity: -3.72631 GNINA Scored Affinity: 1.04307 Adjusted Dock Score: 0.594014090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.893548472566904 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.4773636374783113 Epoxide Ring Present: False PAINS: False logP: -5.368109999999996 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.05953666338223224 TPSA: 149.28000000000003 AMES: 0.9875104427337646 BBB Martins: 0.3781547054648399 Bioavailability Ma: 0.5644006907939911 Carcinogens Lagunin: 0.8183470606803894 ClinTox: 0.00814977784466464 Top Similarities: []
303	C24H43N8NaO11PS+	-4.24	-5.28084	7.329309250045893	Difficult	0.0	False	True
AI Model: v3 @ 1.0 SMILES: N1CC=NN=NCC(C)OO.ON2[Na+1]C(C)C2(P)CNCN[C@@H1](C=O)C(SO)C=NOCCOCC[C@H1]O[C@@H1][C@@H1][C@H1]OO[C@@H1]1C=O FDA Approved: False Molecular Formula: C24H43N8NaO11PS+ Molecular Weight: 705.6840000000002 DiffDock Confidence: -4.24 GNINA Minimized Affinity: -5.28084 GNINA Scored Affinity: 39.81944 Adjusted Dock Score: 0.6416745454545455 Good Docking Quality: False Synthesis Accessibility Score: 7.329309250045893 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4764371378777681 Epoxide Ring Present: False PAINS: True logP: -2.151739999999987 Hydrogen Bond Acceptors: 19.0 Hydrogen Bond Donors: 6.0 Lipinski: 1.0 QED: 0.00430643127250755 TPSA: 238.97999999999993 AMES: 0.9549156904220581 BBB Martins: 0.16397260874509811 Bioavailability Ma: 0.46670235991477965 Carcinogens Lagunin: 0.3856608748435974 ClinTox: 0.41066478490829467 Top Similarities: []
304	C12H26N6NaO7	-3.04	-2.92908	6.093465636301937	Difficult	0.0	False	True
AI Model: v3 @ 0.7 SMILES: N1CN=NNCC[O-1].ON[Na+1](C=CC=O)C(C)OOC=O.CCOC1N FDA Approved: False Molecular Formula: C12H26N6NaO7 Molecular Weight: 389.36500000000024 DiffDock Confidence: -3.04 GNINA Minimized Affinity: -2.92908 GNINA Scored Affinity: -1.82293 Adjusted Dock Score: 0.5947763636363635 Good Docking Quality: False Synthesis Accessibility Score: 6.093465636301937 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4734165111124822 Epoxide Ring Present: False PAINS: True logP: -5.202499999999997 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.02626562444751811 TPSA: 191.95 AMES: 0.9926418662071228 BBB Martins: 0.2893014520406723 Bioavailability Ma: 0.6540178179740905 Carcinogens Lagunin: 0.865721833705902 ClinTox: 0.2903101958334446 Top Similarities: []
305	C12H29N5Na2O5P+	-2.36	-1.96458	6.235206038922811	Difficult	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NCCC=NNNC(CCCC)[O-1].C.[Na+1]N[Na+1]OOC[C@@H1](P=O)[C@@H1]O FDA Approved: False Molecular Formula: C12H29N5Na2O5P+ Molecular Weight: 400.34800000000007 DiffDock Confidence: -2.36 GNINA Minimized Affinity: -1.96458 GNINA Scored Affinity: 5.15997 Adjusted Dock Score: 0.5849354545454546 Good Docking Quality: False Synthesis Accessibility Score: 6.235206038922811 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.46387013347848305 Epoxide Ring Present: False PAINS: False logP: -5.966010000000007 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.03438628718397355 TPSA: 153.29 AMES: 0.9277620077133178 BBB Martins: 0.17237158864736557 Bioavailability Ma: 0.7500134110450745 Carcinogens Lagunin: 0.8590699553489685 ClinTox: 0.576119202375412 Top Similarities: []
306	C14H32N12O5	-3.34	-3.51973	6.912282233560128	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: C1NCC(NNNNC(CNN=O)CNC)C(NN)OC#COONN1CCOC[C@@H1] FDA Approved: False Molecular Formula: C14H32N12O5 Molecular Weight: 448.48900000000026 DiffDock Confidence: -3.34 GNINA Minimized Affinity: -3.51973 GNINA Scored Affinity: 0.6176 Adjusted Dock Score: 0.6066240909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.912282233560128 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4629216094562396 Epoxide Ring Present: False PAINS: False logP: -5.000010000000005 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.02842860964171798 TPSA: 203.87999999999997 AMES: 0.9946010828018188 BBB Martins: 0.14967173002660275 Bioavailability Ma: 0.8663097620010376 Carcinogens Lagunin: 0.9638368010520935 ClinTox: 0.46541721671819686 Top Similarities: []
307	C39H80N15O6	-3.8	-3.68306	6.457329820364681	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNCN(CCC)NCCNN(C=O)N(CCCCO)N=C(CCCC=O)CNC(CCCCCC(C)N=O)CCNNC(C)N([C@H1])NCCNCCO[C@@H1]NC([C@H1])C=O FDA Approved: False Molecular Formula: C39H80N15O6 Molecular Weight: 855.168 DiffDock Confidence: -3.8 GNINA Minimized Affinity: -3.68306 GNINA Scored Affinity: 105.18893 Adjusted Dock Score: 0.5910481818181819 Good Docking Quality: False Synthesis Accessibility Score: 6.457329820364681 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4629073221737142 Epoxide Ring Present: False PAINS: False logP: 0.020369999999998945 Hydrogen Bond Acceptors: 20.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.00738153350675345 TPSA: 243.69 AMES: 0.9208061575889588 BBB Martins: 0.07143641929142178 Bioavailability Ma: 0.1884246975183487 Carcinogens Lagunin: 0.8286573171615601 ClinTox: 0.35069634169340136 Top Similarities: []
308	C36H81N16O2S	-4.38	-3.83733	5.861566255309637	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNNN(CCNCNNNCNCC)CCCCCNNCC(NN(N)N=CC=O)CCSCCCC(CC=NCNCCC[C@@H1]CCCCCC)C=O FDA Approved: False Molecular Formula: C36H81N16O2S Molecular Weight: 802.2209999999993 DiffDock Confidence: -4.38 GNINA Minimized Affinity: -3.83733 GNINA Scored Affinity: 53.12154 Adjusted Dock Score: 0.5690604545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.861566255309637 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.46185448978099797 Epoxide Ring Present: False PAINS: False logP: 0.8198900000000005 Hydrogen Bond Acceptors: 19.0 Hydrogen Bond Donors: 12.0 Lipinski: 1.0 QED: 0.01023134900935291 TPSA: 223.69000000000003 AMES: 0.7567994117736816 BBB Martins: 0.17672145701944827 Bioavailability Ma: 0.4118053138256073 Carcinogens Lagunin: 0.6931606650352478 ClinTox: 0.2643966071307659 Top Similarities: []
309	C6H16N3Na2O3+2	-2.45	-1.92912	6.504945818773659	Difficult	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCC=NOC(CC)[O-1].[Na+1]C[Na+1]O[NH3+1] FDA Approved: False Molecular Formula: C6H16N3Na2O3+2 Molecular Weight: 224.19199999999998 DiffDock Confidence: -2.45 GNINA Minimized Affinity: -1.92912 GNINA Scored Affinity: 5.17584 Adjusted Dock Score: 0.5788236363636363 Good Docking Quality: False Synthesis Accessibility Score: 6.504945818773659 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.45390323433028235 Epoxide Ring Present: False PAINS: False logP: -7.863100000000008 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.20204775060594923 TPSA: 107.54 AMES: 0.6583271086215973 BBB Martins: 0.27885579168796537 Bioavailability Ma: 0.5661876559257507 Carcinogens Lagunin: 0.37744249403476715 ClinTox: 0.00270323195995843 Top Similarities: []
310	C19H21NO4	-4.43	-3.67172	7.882827496694244	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: C12C3C=CCC3N=C(O4)OC42[C@@H1]CC[C@@H1]C[C@H1]OC[C@@H1]C=C=CO1 FDA Approved: False Molecular Formula: C19H21NO4 Molecular Weight: 327.38000000000005 DiffDock Confidence: -4.43 GNINA Minimized Affinity: -3.67172 GNINA Scored Affinity: 41.87416 Adjusted Dock Score: 0.5590327272727272 Good Docking Quality: False Synthesis Accessibility Score: 7.882827496694244 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.41041955057851176 Epoxide Ring Present: False PAINS: False logP: 3.072960000000002 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.5066970809630319 TPSA: 49.28 AMES: 0.5963375210762024 BBB Martins: 0.932995879650116 Bioavailability Ma: 0.9269856691360474 Carcinogens Lagunin: 0.10714661478996276 ClinTox: 0.3349156826734543 Top Similarities: []
311	C82H153N13O15S3	-5.47	-4.15161	8.170120716892148	Difficult	0.0	False	True
AI Model: v4 @ 1.0 SMILES: CCN=C(CCCCCCCNN=O)CCCCCCNCSS=CC(C)CC(OC=[C@@H1])N(OS(C)=O)C(C(C)(C)CCCC)(CC=O)OC(C)O[C@@H1](C=CNCC[C@@H1]=C)CC(CNN(C)CN)C[C@@H1]N(COCC=O)NC(C)CCCC[C@H1]N(O)CN[C@@H1](OCCC=O)CCC([C@@H1])(OC[C@@H1]C)CCC[C@@H1](C=O)C(CC)C=O FDA Approved: False Molecular Formula: C82H153N13O15S3 Molecular Weight: 1657.403 DiffDock Confidence: -5.47 GNINA Minimized Affinity: -4.15161 GNINA Scored Affinity: 67.49965 Adjusted Dock Score: 0.5288459090909091 Good Docking Quality: False Synthesis Accessibility Score: 8.170120716892148 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.38441382497815435 Epoxide Ring Present: False PAINS: True logP: 13.096449999999992 Hydrogen Bond Acceptors: 28.0 Hydrogen Bond Donors: 9.0 Lipinski: 0.0 QED: 0.0023339141156851683 TPSA: 340.21 AMES: 0.9779656052589416 BBB Martins: 0.115221880748868 Bioavailability Ma: 0.549887216091156 Carcinogens Lagunin: 0.7450830698013305 ClinTox: 0.7519590854644775 Top Similarities: []