Drug Discovery Report

Protein Information

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

Protein ID: P0DTC2

Protein Target: Surface (Spike/S) Glycoprotein

Protein Sequence:

MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITPGTNTSNQVAVLYQDVNCTEVPVAIHADQLTPTWRVYSTGSNVFQTRAGCLIGAEHVNNSYECDIPIGAGICASYQTQTNSPRRARSVASQSIIAYTMSLGAENSVAYSNNSIAIPTNFTISVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQEVFAQVKQIYKTPPIKDFGGFNFSQILPDPSKPSKRSFIEDLLFNKVTLADAGFIKQYGDCLGDIAARDLICAQKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGAALQIPFAMQMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVVNQNAQALNTLVKQLSSNFGAISSVLNDILSRLDKVEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPAICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDPLQPELDSFKEELDKYFKNHTSPDVDLGDISGINASVVNIQKEIDRLNEVAKNLNESLIDLQELGKYEQYIKWPWYIWLGFIAGLIAIVMVTIMLCCMTSCCSCLKGCCSCGSCCKFDEDDSEPVLKGVKLHYT

Starred Drug Candidate

C1CO1

AI Model: v3 @ 1.0

FDA Approved: False

Molecular Formula: C2H4O

Molecular Weight: 44.053

DiffDock Confidence: -0.56

GNINA Minimized Affinity: -1.57757

GNINA Scored Affinity: -0.50128

Adjusted Dock Score: 0.6573440909090909

Good Docking Quality: False

Synthesis Accessibility Score: 1.8078097858877324

Synthesis Accessibility Difficulty: Easy

Similarity Score: 1.0

Overall Score: 0.7593223305156261

Epoxide Ring Present: True

PAINS: False

logP: 0.016600000000000004

Hydrogen Bond Acceptors: 1.0

Hydrogen Bond Donors: 0.0

Lipinski: 4.0

QED: 0.3490215851763434

TPSA: 12.53

AMES: 0.34947062842547894

BBB Martins: 0.9975233674049377

Bioavailability Ma: 0.985976767539978

Carcinogens Lagunin: 0.1570013452321291

ClinTox: 0.002945221045592916

Top Similarities:

[
  {
    "cid": 6354,
    "canonical_smiles": "C1CO1",
    "iupac_name": "oxirane",
    "tanimoto_similarity": 1.0
  },
  {
    "cid": 138762,
    "canonical_smiles": "C1CO1",
    "iupac_name": "2,2,3,3-tetradeuteriooxirane",
    "tanimoto_similarity": 1.0
  },
  {
    "cid": 177,
    "canonical_smiles": "CC=O",
    "iupac_name": "acetaldehyde",
    "tanimoto_similarity": 0.0
  }
]

All 336 Drug Candidates

Index	Molecular Formula	DiffDock Confidence	GNINA Minimized Affinity	Synthesis Accessibility	Synthesis Accessibility Difficulty	Similarity Score	Epoxide Ring	PAINS
0	C2H4O	-0.56	-1.57757	1.8078097858877324	Easy	1.0	True	False
AI Model: v3 @ 1.0 SMILES: C1CO1 FDA Approved: False Molecular Formula: C2H4O Molecular Weight: 44.053 DiffDock Confidence: -0.56 GNINA Minimized Affinity: -1.57757 GNINA Scored Affinity: -0.50128 Adjusted Dock Score: 0.6573440909090909 Good Docking Quality: False Synthesis Accessibility Score: 1.8078097858877324 Synthesis Accessibility Difficulty: Easy Similarity Score: 1.0 Overall Score: 0.7593223305156261 Epoxide Ring Present: True PAINS: False logP: 0.016600000000000004 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.3490215851763434 TPSA: 12.53 AMES: 0.34947062842547894 BBB Martins: 0.9975233674049377 Bioavailability Ma: 0.985976767539978 Carcinogens Lagunin: 0.1570013452321291 ClinTox: 0.002945221045592916 Top Similarities: [ { "cid": 6354, "canonical_smiles": "C1CO1", "iupac_name": "oxirane", "tanimoto_similarity": 1.0 }, { "cid": 138762, "canonical_smiles": "C1CO1", "iupac_name": "2,2,3,3-tetradeuteriooxirane", "tanimoto_similarity": 1.0 }, { "cid": 177, "canonical_smiles": "CC=O", "iupac_name": "acetaldehyde", "tanimoto_similarity": 0.0 } ]
1	C2H4O	-0.76	-1.35212	3.040964730942676	Easy	1.0	False	False
AI Model: v3 @ 0.7 SMILES: CC=O FDA Approved: False Molecular Formula: C2H4O Molecular Weight: 44.053 DiffDock Confidence: -0.76 GNINA Minimized Affinity: -1.35212 GNINA Scored Affinity: -0.03868 Adjusted Dock Score: 0.6370963636363636 Good Docking Quality: False Synthesis Accessibility Score: 3.040964730942676 Synthesis Accessibility Difficulty: Easy Similarity Score: 1.0 Overall Score: 0.7187578645649102 Epoxide Ring Present: False PAINS: False logP: 0.2052 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.35500761339323206 TPSA: 17.07 AMES: 0.4223394125699997 BBB Martins: 0.970734429359436 Bioavailability Ma: 0.7275962233543396 Carcinogens Lagunin: 0.4575128793716431 ClinTox: 0.01978256879374385 Top Similarities: [ { "cid": 177, "canonical_smiles": "CC=O", "iupac_name": "acetaldehyde", "tanimoto_similarity": 1.0 }, { "cid": 123124, "canonical_smiles": "CC=O", "iupac_name": "1,2,2,2-tetradeuterioethanone", "tanimoto_similarity": 1.0 }, { "cid": 11199, "canonical_smiles": "C=CO", "iupac_name": "ethenol", "tanimoto_similarity": 0.09090909090909091 } ]
2	C5H9O2	-0.94	-2.08056	2.4502917183922115	Easy	0.2727272727272727	False	False
AI Model: v3 @ 1.0 SMILES: CCC(C)=O.[C@H1]=O FDA Approved: False Molecular Formula: C5H9O2 Molecular Weight: 101.12499999999997 DiffDock Confidence: -0.94 GNINA Minimized Affinity: -2.08056 GNINA Scored Affinity: -1.18941 Adjusted Dock Score: 0.6612072727272728 Good Docking Quality: False Synthesis Accessibility Score: 2.4502917183922115 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.2727272727272727 Overall Score: 0.638465113328658 Epoxide Ring Present: False PAINS: False logP: 0.7113 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.4557062464712598 TPSA: 34.14 AMES: 0.37716046869754793 BBB Martins: 0.9565495371818542 Bioavailability Ma: 0.8781030654907227 Carcinogens Lagunin: 0.42867679595947267 ClinTox: 0.03528531510382891 Top Similarities: [ { "cid": 114781, "canonical_smiles": "CCCCC(=O)[O-]", "iupac_name": "pentanoate", "tanimoto_similarity": 0.2727272727272727 }, { "cid": 22253297, "canonical_smiles": "CCC(C)C(=O)[O-]", "iupac_name": "2-methylbutanoate", "tanimoto_similarity": 0.2727272727272727 }, { "cid": 6950480, "canonical_smiles": "CCC(C)C(=O)[O-]", "iupac_name": "(2S)-2-methylbutanoate", "tanimoto_similarity": 0.2727272727272727 } ]
3	C6H15N3O	-0.85	-3.54675	4.068857770646328	Moderate	0.16666666666666666	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CC1CC[C@H1]1CO FDA Approved: False Molecular Formula: C6H15N3O Molecular Weight: 145.206 DiffDock Confidence: -0.85 GNINA Minimized Affinity: -3.54675 GNINA Scored Affinity: -2.54677 Adjusted Dock Score: 0.7323522727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.068857770646328 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16666666666666666 Overall Score: 0.6328321379250311 Epoxide Ring Present: False PAINS: False logP: -0.9457000000000004 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3535129742243011 TPSA: 75.51 AMES: 0.6791954651474953 BBB Martins: 0.6109496533870697 Bioavailability Ma: 0.9477898716926575 Carcinogens Lagunin: 0.7475403875112534 ClinTox: 0.1205026341136545 Top Similarities: [ { "cid": 77597, "canonical_smiles": "C1CN(CCN1CCO)N", "iupac_name": "2-(4-aminopiperazin-1-yl)ethanol", "tanimoto_similarity": 0.16666666666666666 }, { "cid": 200751, "canonical_smiles": "CCN(CC)CC(=O)NN", "iupac_name": "2-(diethylamino)acetohydrazide", "tanimoto_similarity": 0.12121212121212122 }, { "cid": 3084542, "canonical_smiles": "CN(C)CCCNC(=O)N", "iupac_name": "3-(dimethylamino)propylurea", "tanimoto_similarity": 0.11428571428571428 } ]
4	C21H36N2O2	-2.02	-5.40471	4.610495275169381	Moderate	0.13333333333333333	False	False
AI Model: v1 @ 0.1 SMILES: N1C(N)(C)CC=[C@H1]COCCCCC(=O)CCCCCCC=C2CC21 FDA Approved: False Molecular Formula: C21H36N2O2 Molecular Weight: 348.53100000000006 DiffDock Confidence: -2.02 GNINA Minimized Affinity: -5.40471 GNINA Scored Affinity: -3.28236 Adjusted Dock Score: 0.758305 Good Docking Quality: False Synthesis Accessibility Score: 4.610495275169381 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13333333333333333 Overall Score: 0.6326650216629027 Epoxide Ring Present: False PAINS: False logP: 4.006100000000003 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.6493813134501922 TPSA: 64.35 AMES: 0.07331751566380262 BBB Martins: 0.9047357201576233 Bioavailability Ma: 0.8489585161209107 Carcinogens Lagunin: 0.08471613004803658 ClinTox: 0.17225419580936432 Top Similarities: [ { "cid": 164625056, "canonical_smiles": "CC(C)CNC(=O)CCCC(=O)NC12CC3CC(C1)(CC(C3)(C2)C)C", "iupac_name": "N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylpropyl)pentanediamide", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 44383492, "canonical_smiles": "CC1CN(CCN1)CCCC2C3CCCCC3CC4C2C(OC4=O)C", "iupac_name": "(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[3-[(3S)-3-methylpiperazin-1-yl]propyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one", "tanimoto_similarity": 0.11494252873563218 }, { "cid": 44383613, "canonical_smiles": "CC1CN(CCN1)CCCC2C3CCCCC3CC4C2C(OC4=O)C", "iupac_name": "(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[3-[(3R)-3-methylpiperazin-1-yl]propyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one", "tanimoto_similarity": 0.11494252873563218 } ]
5	C16H37N7O	-2.0	-4.60847	4.057944600512133	Moderate	0.18421052631578946	False	False
AI Model: v4 @ 0.4 SMILES: CNCCC(CNCNNNCN(C)CCCCC=C)NC(C)=O FDA Approved: False Molecular Formula: C16H37N7O Molecular Weight: 343.5200000000001 DiffDock Confidence: -2.0 GNINA Minimized Affinity: -4.60847 GNINA Scored Affinity: -1.54698 Adjusted Dock Score: 0.7231122727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.057944600512133 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18421052631578946 Overall Score: 0.6297002317642706 Epoxide Ring Present: False PAINS: False logP: -0.5078999999999956 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.0917210718148401 TPSA: 92.49000000000001 AMES: 0.8500190496444702 BBB Martins: 0.40860068798065186 Bioavailability Ma: 0.698231628537178 Carcinogens Lagunin: 0.8657516121864319 ClinTox: 0.26722050458192825 Top Similarities: [ { "cid": 144550266, "canonical_smiles": "CCN(CC)CCNCCNC(=O)C(CCCCN=C(N)N)NC", "iupac_name": "6-(diaminomethylideneamino)-N-[2-[2-(diethylamino)ethylamino]ethyl]-2-(methylamino)hexanamide", "tanimoto_similarity": 0.18421052631578946 }, { "cid": 117717638, "canonical_smiles": "CC(C)NCCNCCNC(=O)C(CCCN=C(N)N)NC(C)C", "iupac_name": "5-(diaminomethylideneamino)-2-(propan-2-ylamino)-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide", "tanimoto_similarity": 0.16 } ]
6	C7H15N3O	-1.26	-3.63268	4.0393389966783	Moderate	0.11904761904761904	False	False
AI Model: v1 @ 0.1 SMILES: NC(N)NC1CCC[C@H1]1C=O FDA Approved: False Molecular Formula: C7H15N3O Molecular Weight: 157.21699999999998 DiffDock Confidence: -1.26 GNINA Minimized Affinity: -3.63268 GNINA Scored Affinity: -2.65259 Adjusted Dock Score: 0.7157581818181817 Good Docking Quality: False Synthesis Accessibility Score: 4.0393389966783 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11904761904761904 Overall Score: 0.6155590944461099 Epoxide Ring Present: False PAINS: False logP: -0.8554000000000006 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.36780082758771565 TPSA: 81.13999999999999 AMES: 0.8294149160385131 BBB Martins: 0.3861151605844498 Bioavailability Ma: 0.9327233791351318 Carcinogens Lagunin: 0.4887387901544571 ClinTox: 0.0928199889138341 Top Similarities: [ { "cid": 96474, "canonical_smiles": "CNC1(CCNCC1)C(=O)N", "iupac_name": "4-(methylamino)piperidine-4-carboxamide", "tanimoto_similarity": 0.11904761904761904 }, { "cid": 4285664, "canonical_smiles": "CC(C)CC(=NNC(=O)N)C", "iupac_name": "(4-methylpentan-2-ylideneamino)urea", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 712909, "canonical_smiles": "CN(C)C(=O)N1CCNCC1", "iupac_name": "N,N-dimethylpiperazine-1-carboxamide", "tanimoto_similarity": 0.07142857142857142 } ]
7	C7H15N5O2	-1.23	-3.28024	4.1850249643903625	Moderate	0.18518518518518517	False	False
AI Model: v4 @ 1.0 SMILES: CCC=NC(CCCNNNN=O)=O FDA Approved: False Molecular Formula: C7H15N5O2 Molecular Weight: 201.23000000000002 DiffDock Confidence: -1.23 GNINA Minimized Affinity: -3.28024 GNINA Scored Affinity: -1.20333 Adjusted Dock Score: 0.7012381818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.1850249643903625 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18518518518518517 Overall Score: 0.612804263417588 Epoxide Ring Present: False PAINS: False logP: 0.054200000000000415 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.22315873350078438 TPSA: 94.94999999999999 AMES: 0.9965696334838867 BBB Martins: 0.7093072772026062 Bioavailability Ma: 0.9781922101974487 Carcinogens Lagunin: 0.9880308151245117 ClinTox: 0.12916231378912926 Top Similarities: [ { "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": 0.18518518518518517 }, { "cid": 9577155, "canonical_smiles": "CCCCCCN(C(=NN=O)N)N=O", "iupac_name": "1-hexyl-1,2-dinitrosoguanidine", "tanimoto_similarity": 0.1568627450980392 }, { "cid": 10778684, "canonical_smiles": "CCOC(=O)CCN=C(N)N=C(N)N", "iupac_name": "ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate", "tanimoto_similarity": 0.1568627450980392 } ]
8	C12H28NO3+	-1.72	-3.58213	3.9880782546105227	Easy	0.1951219512195122	False	False
AI Model: v3 @ 0.1 SMILES: CCC(C)CC(C)CCCOCCOO[NH3+1] FDA Approved: False Molecular Formula: C12H28NO3+ Molecular Weight: 234.35999999999996 DiffDock Confidence: -1.72 GNINA Minimized Affinity: -3.58213 GNINA Scored Affinity: -0.12648 Adjusted Dock Score: 0.6904604545454546 Good Docking Quality: False Synthesis Accessibility Score: 3.9880782546105227 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.1951219512195122 Overall Score: 0.6116658491461274 Epoxide Ring Present: False PAINS: False logP: 1.9606 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.33763651544871115 TPSA: 55.33 AMES: 0.03945879018865526 BBB Martins: 0.9440775752067566 Bioavailability Ma: 0.8480804204940796 Carcinogens Lagunin: 0.4804526388645172 ClinTox: 0.00041218951664632184 Top Similarities: [ { "cid": 13765546, "canonical_smiles": "CC[N+](CC)(CC)CCOCCOCCO", "iupac_name": "triethyl-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium", "tanimoto_similarity": 0.1951219512195122 }, { "cid": 23135746, "canonical_smiles": "CCCCC(CC)C[N+](C(C)OCC)(O)O", "iupac_name": "1-ethoxyethyl-(2-ethylhexyl)-dihydroxyazanium", "tanimoto_similarity": 0.1875 }, { "cid": 54163697, "canonical_smiles": "CCCCCCCCCCC(C)[N+](O)(O)O", "iupac_name": "dodecan-2-yl(trihydroxy)azanium", "tanimoto_similarity": 0.17073170731707318 } ]
9	C19H36N2O3	-1.08	-4.3243	5.598135827030438	Moderate	0.13333333333333333	False	False
AI Model: v1 @ 0.1 SMILES: N1C(N)(C2)CC3[C@H1]2COCC(O)CCCCCCCCCOCC31 FDA Approved: False Molecular Formula: C19H36N2O3 Molecular Weight: 340.5080000000001 DiffDock Confidence: -1.08 GNINA Minimized Affinity: -4.3243 GNINA Scored Affinity: -3.39443 Adjusted Dock Score: 0.7561954545454546 Good Docking Quality: False Synthesis Accessibility Score: 5.598135827030438 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13333333333333333 Overall Score: 0.6093462492983136 Epoxide Ring Present: False PAINS: False logP: 2.1678999999999995 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.6299193616323301 TPSA: 76.74000000000001 AMES: 0.05722658708691597 BBB Martins: 0.8383967757225037 Bioavailability Ma: 0.7830304741859436 Carcinogens Lagunin: 0.02025391743518412 ClinTox: 0.09885312356054783 Top Similarities: [ { "cid": 22978774, "canonical_smiles": "C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=O)O", "iupac_name": "12-(cyclohexylcarbamoylamino)dodecanoic acid", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 44234656, "canonical_smiles": "CCCCCNC(=O)NCCCCC=CCCCCCCC(=O)O", "iupac_name": "(Z)-13-(pentylcarbamoylamino)tridec-8-enoic acid", "tanimoto_similarity": 0.030303030303030304 }, { "cid": 44234663, "canonical_smiles": "CCCCCNC(=O)NCCCCC=CCCCCCCC(=O)O", "iupac_name": "(E)-13-(pentylcarbamoylamino)tridec-8-enoic acid", "tanimoto_similarity": 0.030303030303030304 } ]
10	C10H19O	-0.8	-3.19998	3.780363407216588	Easy	0.0	False	False
AI Model: v3 @ 0.1 SMILES: CCC(C)C[C@H1]CCCC=O FDA Approved: False Molecular Formula: C10H19O Molecular Weight: 155.261 DiffDock Confidence: -0.8 GNINA Minimized Affinity: -3.19998 GNINA Scored Affinity: -1.178 Adjusted Dock Score: 0.71909 Good Docking Quality: False Synthesis Accessibility Score: 3.780363407216588 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.605622646506298 Epoxide Ring Present: False PAINS: False logP: 2.9960900000000015 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.40778728988717516 TPSA: 17.07 AMES: 0.02500916519202292 BBB Martins: 0.9729819536209107 Bioavailability Ma: 0.6778010547161102 Carcinogens Lagunin: 0.6628432989120483 ClinTox: 0.010714936582371593 Top Similarities: []
11	C2H6N2O	-0.61	-1.90956	2.342903906763887	Easy	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NCC(N)=O FDA Approved: False Molecular Formula: C2H6N2O Molecular Weight: 74.08299999999998 DiffDock Confidence: -0.61 GNINA Minimized Affinity: -1.90956 GNINA Scored Affinity: 1.05291 Adjusted Dock Score: 0.6699345454545453 Good Docking Quality: False Synthesis Accessibility Score: 2.342903906763887 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.6056151455062571 Epoxide Ring Present: False PAINS: False logP: -1.5696000000000006 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3942533849925702 TPSA: 69.11 AMES: 0.19924923246726395 BBB Martins: 0.9317104697227478 Bioavailability Ma: 0.8406002521514893 Carcinogens Lagunin: 0.31916950941085814 ClinTox: 0.014721654291497544 Top Similarities: []
12	C5H10N6O	0.08	-4.51109	7.247000002008689	Difficult	0.0625	False	False
AI Model: v2 @ 0.1 SMILES: N1NN=NC(CC2[NH1]C3N[C@@H1]31)O2 FDA Approved: False Molecular Formula: C5H10N6O Molecular Weight: 170.176 DiffDock Confidence: 0.08 GNINA Minimized Affinity: -4.51109 GNINA Scored Affinity: -1.83062 Adjusted Dock Score: 0.8226859090909091 Good Docking Quality: False Synthesis Accessibility Score: 7.247000002008689 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0625 Overall Score: 0.6052986186422312 Epoxide Ring Present: False PAINS: False logP: -1.6210999999999998 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.3278350091386047 TPSA: 91.98 AMES: 0.9996126294136047 BBB Martins: 0.4117886941879988 Bioavailability Ma: 0.9868861198425293 Carcinogens Lagunin: 0.6060746923089028 ClinTox: 0.06381151340901851 Top Similarities: [ { "cid": 135504036, "canonical_smiles": "CN(C)C1=NN=C(C(=O)N1)NN", "iupac_name": "3-(dimethylamino)-6-hydrazinyl-4H-1,2,4-triazin-5-one", "tanimoto_similarity": 0.0625 }, { "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": 0.043478260869565216 }, { "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": 0.043478260869565216 } ]
13	C16H24N2O3	-1.46	-5.0601	5.306466108955931	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N=1C(N2)(O)CCC(=O)C=1C(=O)CCCCCCCC3CC32 FDA Approved: False Molecular Formula: C16H24N2O3 Molecular Weight: 292.37899999999996 DiffDock Confidence: -1.46 GNINA Minimized Affinity: -5.0601 GNINA Scored Affinity: -2.90021 Adjusted Dock Score: 0.770640909090909 Good Docking Quality: True Synthesis Accessibility Score: 5.306466108955931 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.6052173440434035 Epoxide Ring Present: False PAINS: False logP: 1.727899999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.7124150050917772 TPSA: 78.76 AMES: 0.3024436354637146 BBB Martins: 0.9481020212173462 Bioavailability Ma: 0.8790939688682556 Carcinogens Lagunin: 0.08973924070596695 ClinTox: 0.3517559587955475 Top Similarities: []
14	C9H18N4O3	-1.54	-4.24797	5.0749484633408946	Moderate	0.12307692307692308	False	False
AI Model: v1 @ 1.0 SMILES: N1N(N)CCCCC2[C@H1]1CCC2(OO)N=O FDA Approved: False Molecular Formula: C9H18N4O3 Molecular Weight: 230.26799999999997 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -4.24797 GNINA Scored Affinity: 4.08773 Adjusted Dock Score: 0.729725909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.0749484633408946 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12307692307692308 Overall Score: 0.602228969074165 Epoxide Ring Present: False PAINS: False logP: 0.5815000000000001 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.27755332568287977 TPSA: 100.18 AMES: 0.9966423273086548 BBB Martins: 0.6412396281957626 Bioavailability Ma: 0.9755279302597046 Carcinogens Lagunin: 0.7916713118553161 ClinTox: 0.6763462126255035 Top Similarities: [ { "cid": 52952138, "canonical_smiles": "CN(C)C(=N[N+](=O)[O-])N(C)CC1CCOC1", "iupac_name": "1,1,3-trimethyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine", "tanimoto_similarity": 0.12307692307692308 }, { "cid": 136249229, "canonical_smiles": "CCC1COCC1CNC(=N[N+](=O)[O-])NC", "iupac_name": "1-[(4-ethyloxolan-3-yl)methyl]-3-methyl-2-nitroguanidine", "tanimoto_similarity": 0.1076923076923077 }, { "cid": 10263245, "canonical_smiles": "CN(CC(=O)O)NC(=O)CC(C1CC1N)N", "iupac_name": "2-[[[(3S)-3-amino-3-(2-aminocyclopropyl)propanoyl]amino]-methylamino]acetic acid", "tanimoto_similarity": 0.07575757575757576 } ]
15	C13H30N+	-1.39	-3.19119	4.128425399919363	Moderate	0.15625	False	False
AI Model: v3 @ 0.4 SMILES: CCC(C)CC(C)CCC(C)(C)C[NH3+1] FDA Approved: False Molecular Formula: C13H30N+ Molecular Weight: 200.39 DiffDock Confidence: -1.39 GNINA Minimized Affinity: -3.19119 GNINA Scored Affinity: -1.80623 Adjusted Dock Score: 0.6891904545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.128425399919363 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15625 Overall Score: 0.6018907310118929 Epoxide Ring Present: False PAINS: False logP: 3.107 Hydrogen Bond Acceptors: 0.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.6538524612522167 TPSA: 27.64 AMES: 0.000881680280144792 BBB Martins: 0.9675629138946533 Bioavailability Ma: 0.6638471215963364 Carcinogens Lagunin: 0.3294891245663166 ClinTox: 7.320332188101019e-05 Top Similarities: [ { "cid": 4555949, "canonical_smiles": "CCCCCCCCCCCCC[NH3+]", "iupac_name": "tridecylazanium", "tanimoto_similarity": 0.15625 }, { "cid": 36209, "canonical_smiles": "CCCC[N+](C)(CCCC)CCCC", "iupac_name": "tributyl(methyl)azanium", "tanimoto_similarity": 0.08823529411764706 }, { "cid": 19180, "canonical_smiles": "CCCC[N+](CCC)(CCC)CCC", "iupac_name": "butyl(tripropyl)azanium", "tanimoto_similarity": 0.08571428571428572 } ]
16	C14H29N5O8	-1.71	-5.06323	5.769743458619766	Moderate	0.1	False	False
AI Model: v1 @ 0.7 SMILES: N12N(N)COCN[C@H1](CCO)CCCCOCC(CN=O)COC1OOO2 FDA Approved: False Molecular Formula: C14H29N5O8 Molecular Weight: 395.4130000000001 DiffDock Confidence: -1.71 GNINA Minimized Affinity: -5.06323 GNINA Scored Affinity: -3.5085 Adjusted Dock Score: 0.7582831818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.769743458619766 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1 Overall Score: 0.601889769101379 Epoxide Ring Present: False PAINS: False logP: -0.6569999999999963 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.3149824448659351 TPSA: 149.57 AMES: 0.9952132105827332 BBB Martins: 0.3616380102932453 Bioavailability Ma: 0.9643146276474 Carcinogens Lagunin: 0.7473593354225159 ClinTox: 0.7341212153434753 Top Similarities: [ { "cid": 87164564, "canonical_smiles": "CC(C)C(C(=O)O)N.C(CC(=O)N)C(C(=O)O)N.C(C(C(=O)O)N)C(=O)N", "iupac_name": "(2S)-2-amino-3-methylbutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid", "tanimoto_similarity": 0.1 } ]
17	C12H23NO4	-1.57	-3.49151	3.3336703495014657	Easy	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CCOCC=1CCNC=1CCCCCOOO FDA Approved: False Molecular Formula: C12H23NO4 Molecular Weight: 245.31899999999993 DiffDock Confidence: -1.57 GNINA Minimized Affinity: -3.49151 GNINA Scored Affinity: -0.63715 Adjusted Dock Score: 0.6938413636363636 Good Docking Quality: False Synthesis Accessibility Score: 3.3336703495014657 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5991375452636039 Epoxide Ring Present: False PAINS: False logP: 2.2519 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3510270998710587 TPSA: 59.95 AMES: 0.7517035901546478 BBB Martins: 0.906149423122406 Bioavailability Ma: 0.7710472583770752 Carcinogens Lagunin: 0.2615042716264725 ClinTox: 0.1628711223602295 Top Similarities: []
18	C12H23N3O2	-1.2	-3.93022	4.633555626837012	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NC(N1)(C2CCC2)CCCC1NOCCC=O FDA Approved: False Molecular Formula: C12H23N3O2 Molecular Weight: 241.335 DiffDock Confidence: -1.2 GNINA Minimized Affinity: -3.93022 GNINA Scored Affinity: -2.7566 Adjusted Dock Score: 0.7322827272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.633555626837012 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5952380921308946 Epoxide Ring Present: False PAINS: False logP: 0.6512999999999989 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.36151370813925354 TPSA: 76.38 AMES: 0.8563565135002136 BBB Martins: 0.7104987025260925 Bioavailability Ma: 0.9334516406059266 Carcinogens Lagunin: 0.2371323898434639 ClinTox: 0.19331866651773452 Top Similarities: []
19	C6H15N3O	-1.79	-3.45296	4.200288539877097	Moderate	0.14705882352941177	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CCC1C[C@H1]1CO FDA Approved: False Molecular Formula: C6H15N3O Molecular Weight: 145.206 DiffDock Confidence: -1.79 GNINA Minimized Affinity: -3.45296 GNINA Scored Affinity: 0.86831 Adjusted Dock Score: 0.681089090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.200288539877097 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14705882352941177 Overall Score: 0.593649209511941 Epoxide Ring Present: False PAINS: False logP: -0.9457000000000004 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.35214180450304744 TPSA: 75.51 AMES: 0.7304571509361267 BBB Martins: 0.6456623196601867 Bioavailability Ma: 0.9436895966529846 Carcinogens Lagunin: 0.7408918336033821 ClinTox: 0.10177502082660794 Top Similarities: [ { "cid": 77597, "canonical_smiles": "C1CN(CCN1CCO)N", "iupac_name": "2-(4-aminopiperazin-1-yl)ethanol", "tanimoto_similarity": 0.14705882352941177 }, { "cid": 3084542, "canonical_smiles": "CN(C)CCCNC(=O)N", "iupac_name": "3-(dimethylamino)propylurea", "tanimoto_similarity": 0.13157894736842105 }, { "cid": 200751, "canonical_smiles": "CCN(CC)CC(=O)NN", "iupac_name": "2-(diethylamino)acetohydrazide", "tanimoto_similarity": 0.10810810810810811 } ]
20	C13H27NO5+	-2.46	-3.76296	4.126698893979435	Moderate	0.21153846153846154	False	False
AI Model: v3 @ 0.4 SMILES: CCCCCCC[C@H1]CCC(C(=O)O)COOO[NH3+1] FDA Approved: False Molecular Formula: C13H27NO5+ Molecular Weight: 277.361 DiffDock Confidence: -2.46 GNINA Minimized Affinity: -3.76296 GNINA Scored Affinity: 2.03583 Adjusted Dock Score: 0.6616799999999999 Good Docking Quality: False Synthesis Accessibility Score: 4.126698893979435 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.21153846153846154 Overall Score: 0.5923405715867818 Epoxide Ring Present: False PAINS: False logP: 2.06889 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2878983499550783 TPSA: 92.63000000000001 AMES: 0.06889683082699775 BBB Martins: 0.4020606905221939 Bioavailability Ma: 0.7153156518936157 Carcinogens Lagunin: 0.37244790941476824 ClinTox: 0.0026665476383641363 Top Similarities: [ { "cid": 163266, "canonical_smiles": "C(CCCC=O)CCCC(=O)O.C(CO)NCCO", "iupac_name": "2-(2-hydroxyethylamino)ethanol;9-oxononanoic acid", "tanimoto_similarity": 0.21153846153846154 }, { "cid": 44146896, "canonical_smiles": "CC(C)(CO)N.C(CCCC(=O)O)CCCC(=O)O", "iupac_name": "2-amino-2-methylpropan-1-ol;nonanedioic acid", "tanimoto_similarity": 0.16 }, { "cid": 3047938, "canonical_smiles": "CCCOCC(COCCC)(COCCC)[N+](=O)[O-]", "iupac_name": "2-nitro-1,3-dipropoxy-2-(propoxymethyl)propane", "tanimoto_similarity": 0.1346153846153846 } ]
21	C3H11N5O	-1.15	-2.63642	4.5414664687640185	Moderate	0.20588235294117646	False	False
AI Model: v2 @ 0.7 SMILES: NNNCN(CN)C=O FDA Approved: False Molecular Formula: C3H11N5O Molecular Weight: 133.155 DiffDock Confidence: -1.15 GNINA Minimized Affinity: -2.63642 GNINA Scored Affinity: -0.74985 Adjusted Dock Score: 0.6759736363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.5414664687640185 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.20588235294117646 Overall Score: 0.5915659617161174 Epoxide Ring Present: False PAINS: False logP: -2.7135999999999987 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1414069194030135 TPSA: 96.41 AMES: 0.9925674200057983 BBB Martins: 0.518204265832901 Bioavailability Ma: 0.8895687699317932 Carcinogens Lagunin: 0.991678512096405 ClinTox: 0.08170514488592744 Top Similarities: [ { "cid": 91207131, "canonical_smiles": "C(CNNC(=O)NN)N", "iupac_name": "1-amino-3-(2-aminoethylamino)urea", "tanimoto_similarity": 0.20588235294117646 }, { "cid": 145431608, "canonical_smiles": "C(CN(C(=O)NN)N)N", "iupac_name": "1,3-diamino-1-(2-aminoethyl)urea", "tanimoto_similarity": 0.20588235294117646 }, { "cid": 143157453, "canonical_smiles": "CC(=O)NC(=NN)N.N", "iupac_name": "N-[(E)-C-aminocarbonohydrazonoyl]acetamide;azane", "tanimoto_similarity": 0.14285714285714285 } ]
22	C10H21NO	-1.04	-2.88464	3.645950500449352	Easy	0.0	True	False
AI Model: v3 @ 0.7 SMILES: NCC(C)CC1C(CCCC)O1 FDA Approved: False Molecular Formula: C10H21NO Molecular Weight: 171.28399999999996 DiffDock Confidence: -1.04 GNINA Minimized Affinity: -2.88464 GNINA Scored Affinity: -0.02535 Adjusted Dock Score: 0.6927563636363636 Good Docking Quality: False Synthesis Accessibility Score: 3.645950500449352 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5914927363536507 Epoxide Ring Present: True PAINS: False logP: 1.9289 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.6200836129922083 TPSA: 38.55 AMES: 0.30821065604686737 BBB Martins: 0.9943623065948486 Bioavailability Ma: 0.9514613747596741 Carcinogens Lagunin: 0.3026753902435303 ClinTox: 0.05081804450601339 Top Similarities: []
23	C5H13N4O+	-1.2	-3.38091	4.9845061798623265	Moderate	0.13333333333333333	False	True
AI Model: v2 @ 0.7 SMILES: [NH3+1]NN=NCCC=[C@@H1]OC FDA Approved: False Molecular Formula: C5H13N4O+ Molecular Weight: 145.18599999999998 DiffDock Confidence: -1.2 GNINA Minimized Affinity: -3.38091 GNINA Scored Affinity: 15.92441 Adjusted Dock Score: 0.7073140909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.9845061798623265 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13333333333333333 Overall Score: 0.5912095773161907 Epoxide Ring Present: False PAINS: True logP: -0.3497000000000001 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.24002233496267017 TPSA: 73.62 AMES: 0.9730497360229492 BBB Martins: 0.4448362559080124 Bioavailability Ma: 0.8620457530021668 Carcinogens Lagunin: 0.7551080703735351 ClinTox: 0.0013687445042251055 Top Similarities: [ { "cid": 59939335, "canonical_smiles": "CCC(C=NNC(=O)N)[NH3+]", "iupac_name": "[(1E,2S)-1-(carbamoylhydrazinylidene)butan-2-yl]azanium", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 91064057, "canonical_smiles": "C[N+](C)(C)CCON=[N+]=[N-]", "iupac_name": "2-azidooxyethyl(trimethyl)azanium", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 25243936, "canonical_smiles": "C(CC(=O)N)C[NH+]=C(N)N", "iupac_name": "(4-amino-4-oxobutyl)-(diaminomethylidene)azanium", "tanimoto_similarity": 0.075 } ]
24	C12H20O	-1.62	-3.33813	3.4184012884703643	Easy	0.0	False	False
AI Model: v3 @ 1.0 SMILES: CCC(CC)[C@H1]=CCCCC=C=O FDA Approved: False Molecular Formula: C12H20O Molecular Weight: 180.29099999999997 DiffDock Confidence: -1.62 GNINA Minimized Affinity: -3.33813 GNINA Scored Affinity: -0.57923 Adjusted Dock Score: 0.6843695454545453 Good Docking Quality: False Synthesis Accessibility Score: 3.4184012884703643 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5910979536905575 Epoxide Ring Present: False PAINS: False logP: 3.536900000000002 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.3325526800105162 TPSA: 17.07 AMES: 0.10151138007640839 BBB Martins: 0.9950118899345398 Bioavailability Ma: 0.8196666002273559 Carcinogens Lagunin: 0.6880230844020844 ClinTox: 0.01595704760402441 Top Similarities: []
25	C11H23NO	-1.76	-2.75477	2.472954475283551	Easy	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCCCCCCN(C(C)C)C=O FDA Approved: False Molecular Formula: C11H23NO Molecular Weight: 185.311 DiffDock Confidence: -1.76 GNINA Minimized Affinity: -2.75477 GNINA Scored Affinity: 0.43772 Adjusted Dock Score: 0.6508531818181819 Good Docking Quality: False Synthesis Accessibility Score: 2.472954475283551 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5903222465088505 Epoxide Ring Present: False PAINS: False logP: 2.8236000000000008 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.4204215529132842 TPSA: 20.310000000000002 AMES: 0.04980812724679708 BBB Martins: 0.9970955610275268 Bioavailability Ma: 0.7108003497123718 Carcinogens Lagunin: 0.5413743674755096 ClinTox: 0.008294159732758998 Top Similarities: []
26	C7H15N3O	-1.63	-3.82702	4.132191304370609	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NC(N)NCC1CC[C@H1]1C=O FDA Approved: False Molecular Formula: C7H15N3O Molecular Weight: 157.21699999999998 DiffDock Confidence: -1.63 GNINA Minimized Affinity: -3.82702 GNINA Scored Affinity: -0.5759 Adjusted Dock Score: 0.7060918181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.132191304370609 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5893554306099461 Epoxide Ring Present: False PAINS: False logP: -0.9979000000000007 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3610505465592058 TPSA: 81.13999999999999 AMES: 0.8258052349090577 BBB Martins: 0.40793782770633696 Bioavailability Ma: 0.9238903880119324 Carcinogens Lagunin: 0.5252000629901886 ClinTox: 0.06187841347418725 Top Similarities: []
27	C11H22NO2S-	-0.86	-2.5951	4.16646409670002	Moderate	0.07547169811320754	False	False
AI Model: v3 @ 1.0 SMILES: C1OCCCCCC1(CC[O-1])CSCN FDA Approved: False Molecular Formula: C11H22NO2S- Molecular Weight: 232.36899999999997 DiffDock Confidence: -0.86 GNINA Minimized Affinity: -2.5951 GNINA Scored Affinity: -1.63595 Adjusted Dock Score: 0.6885954545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.16646409670002 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07547169811320754 Overall Score: 0.5885419313559705 Epoxide Ring Present: False PAINS: False logP: 0.9632000000000001 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.7174329415085845 TPSA: 58.31 AMES: 0.19858032874763012 BBB Martins: 0.9025566816329956 Bioavailability Ma: 0.9583248019218444 Carcinogens Lagunin: 0.07704373523592949 ClinTox: 0.12393551245331764 Top Similarities: [ { "cid": 59508928, "canonical_smiles": "CC1C(C(C(C(C1C)S(=O)[O-])C)CN)C", "iupac_name": "3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate", "tanimoto_similarity": 0.07547169811320754 }, { "cid": 59019148, "canonical_smiles": "C[N+]1(CCS(=O)(=O)CC1)CC2CCCC2", "iupac_name": "4-(cyclopentylmethyl)-4-methyl-1,4-thiazinan-4-ium 1,1-dioxide", "tanimoto_similarity": 0.07407407407407407 }, { "cid": 57817049, "canonical_smiles": "CC(C)(C)NCCCCCCOC(=O)[S-]", "iupac_name": "6-(tert-butylamino)hexoxymethanethioate", "tanimoto_similarity": 0.05263157894736842 } ]
28	C3H8N4O2	-0.95	-2.71418	5.087277231991069	Moderate	0.20689655172413793	False	True
AI Model: v2 @ 0.1 SMILES: NNN=NC(CC=O)O FDA Approved: False Molecular Formula: C3H8N4O2 Molecular Weight: 132.123 DiffDock Confidence: -0.95 GNINA Minimized Affinity: -2.71418 GNINA Scored Affinity: -1.84017 Adjusted Dock Score: 0.6895081818181817 Good Docking Quality: False Synthesis Accessibility Score: 5.087277231991069 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.20689655172413793 Overall Score: 0.588386418007304 Epoxide Ring Present: False PAINS: True logP: -1.2757000000000005 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.19187897247103305 TPSA: 100.07000000000001 AMES: 0.9981232047080993 BBB Martins: 0.2228453978896141 Bioavailability Ma: 0.9483792066574097 Carcinogens Lagunin: 0.97953861951828 ClinTox: 0.13407927714288234 Top Similarities: [ { "cid": 77433, "canonical_smiles": "C(C(=O)NN)C(=O)NN", "iupac_name": "propanedihydrazide", "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": 0.16666666666666666 }, { "cid": 61645, "canonical_smiles": "C(NC(=O)N)NC(=O)N", "iupac_name": "(carbamoylamino)methylurea", "tanimoto_similarity": 0.16129032258064516 } ]
29	C5H13N3O2	-1.55	-3.10744	3.979546796569231	Easy	0.09302325581395349	True	False
AI Model: v1 @ 0.1 SMILES: NN(N)COCC[C@H1]1CO1 FDA Approved: False Molecular Formula: C5H13N3O2 Molecular Weight: 147.17799999999997 DiffDock Confidence: -1.55 GNINA Minimized Affinity: -3.10744 GNINA Scored Affinity: -1.35232 Adjusted Dock Score: 0.6773836363636364 Good Docking Quality: False Synthesis Accessibility Score: 3.979546796569231 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.09302325581395349 Overall Score: 0.5880407009735849 Epoxide Ring Present: True PAINS: False logP: -1.2011999999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.16780900164713028 TPSA: 77.04 AMES: 0.9703745603561401 BBB Martins: 0.7626550376415253 Bioavailability Ma: 0.9907699465751648 Carcinogens Lagunin: 0.832380223274231 ClinTox: 0.08249860154464841 Top Similarities: [ { "cid": 43164140, "canonical_smiles": "COCCCNC(=O)NN", "iupac_name": "1-amino-3-(3-methoxypropyl)urea", "tanimoto_similarity": 0.09302325581395349 }, { "cid": 54562158, "canonical_smiles": "C(CC(N)N)C(C(=O)O)N", "iupac_name": "(2S)-2,5,5-triaminopentanoic acid", "tanimoto_similarity": 0.05263157894736842 }, { "cid": 118956, "canonical_smiles": "C(CNCCNC(=O)O)N", "iupac_name": "2-(2-aminoethylamino)ethylcarbamic acid", "tanimoto_similarity": 0.04878048780487805 } ]
30	C11H29N9	-1.76	-3.86257	4.43091336624164	Moderate	0.05357142857142857	False	False
AI Model: v4 @ 0.4 SMILES: CNC=NCNNCNCNNN=C(N)CCCCC FDA Approved: False Molecular Formula: C11H29N9 Molecular Weight: 287.4160000000001 DiffDock Confidence: -1.76 GNINA Minimized Affinity: -3.86257 GNINA Scored Affinity: -2.43715 Adjusted Dock Score: 0.7012077272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.43091336624164 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.05357142857142857 Overall Score: 0.5875782177631728 Epoxide Ring Present: False PAINS: False logP: -1.262899999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.06991623601360376 TPSA: 122.92 AMES: 0.9317928552627563 BBB Martins: 0.43461939990520476 Bioavailability Ma: 0.915584671497345 Carcinogens Lagunin: 0.9525744318962097 ClinTox: 0.16582078710198403 Top Similarities: [ { "cid": 163885714, "canonical_smiles": "CC1C(C(C2(C(C1(C(C(C2N)(N)N)N)N)N)N)N)(C)N", "iupac_name": "7,8-dimethylbicyclo[3.3.1]nonane-1,2,3,3,4,5,6,7,9-nonamine", "tanimoto_similarity": 0.05357142857142857 }, { "cid": 163925114, "canonical_smiles": "CC1CC=CCC1C(C(C(C(N)(N)N)(N)N)(N)N)(N)N", "iupac_name": "4-(6-methylcyclohex-3-en-1-yl)butane-1,1,1,2,2,3,3,4,4-nonamine", "tanimoto_similarity": 0.05263157894736842 } ]
31	C18H39N9O3+	-1.82	-4.67574	6.185033631171487	Difficult	0.16049382716049382	False	False
AI Model: v4 @ 0.7 SMILES: CNCCN(NCCNNOCNC(C12)C1)CC[C@@H1]=C2[C@@H1]NN[NH2+1]OCCCC=O FDA Approved: False Molecular Formula: C18H39N9O3+ Molecular Weight: 429.5700000000002 DiffDock Confidence: -1.82 GNINA Minimized Affinity: -4.67574 GNINA Scored Affinity: 2.85806 Adjusted Dock Score: 0.7351700000000001 Good Docking Quality: False Synthesis Accessibility Score: 6.185033631171487 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.16049382716049382 Overall Score: 0.5867116044924855 Epoxide Ring Present: False PAINS: False logP: -3.0510099999999953 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.06945354285205048 TPSA: 139.59 AMES: 0.9382873177528381 BBB Martins: 0.09361778683960438 Bioavailability Ma: 0.4638018488883972 Carcinogens Lagunin: 0.6291826426982879 ClinTox: 0.04500549035146832 Top Similarities: [ { "cid": 59409014, "canonical_smiles": "CNCCC1CNC(=O)NC(CNC(=O)NC(CNC(=O)N1)CCNC)CCNC", "iupac_name": "4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione", "tanimoto_similarity": 0.16049382716049382 }, { "cid": 118288444, "canonical_smiles": "C1N(CN(CN1C(=O)CCNCCN)C(=O)CCNCCN)C(=O)CCNCCN", "iupac_name": "3-(2-aminoethylamino)-1-[3,5-bis[3-(2-aminoethylamino)propanoyl]-1,3,5-triazinan-1-yl]propan-1-one", "tanimoto_similarity": 0.10714285714285714 }, { "cid": 130228095, "canonical_smiles": "C1C(NCN1)CCCN(CCN)CC2C(C(C(O2)N3CNC4C3NCNC4N)O)O", "iupac_name": "(2R,3S,4R,5R)-2-[[2-aminoethyl(3-imidazolidin-4-ylpropyl)amino]methyl]-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)oxolane-3,4-diol", "tanimoto_similarity": 0.08547008547008547 } ]
32	C4H9N3O	-0.72	-2.47155	4.413591846798436	Moderate	0.09375	False	False
AI Model: v1 @ 0.7 SMILES: NC(N)N1C(C)=[C@H1]O1 FDA Approved: False Molecular Formula: C4H9N3O Molecular Weight: 115.13599999999998 DiffDock Confidence: -0.72 GNINA Minimized Affinity: -2.47155 GNINA Scored Affinity: -0.76357 Adjusted Dock Score: 0.6899795454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.413591846798436 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09375 Overall Score: 0.5866916079499337 Epoxide Ring Present: False PAINS: False logP: -0.2369800000000002 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4962012936622232 TPSA: 70.11 AMES: 0.6788883447647095 BBB Martins: 0.6084753930568695 Bioavailability Ma: 0.9824563503265381 Carcinogens Lagunin: 0.6773521423339843 ClinTox: 0.07243902366608382 Top Similarities: [ { "cid": 15947, "canonical_smiles": "CN1CNC(=O)NC1", "iupac_name": "5-methyl-1,3,5-triazinan-2-one", "tanimoto_similarity": 0.09375 }, { "cid": 66965, "canonical_smiles": "CC(=NNC(=O)N)C", "iupac_name": "(propan-2-ylideneamino)urea", "tanimoto_similarity": 0.058823529411764705 }, { "cid": 21845, "canonical_smiles": "C1CN(CCN1)N=O", "iupac_name": "1-nitrosopiperazine", "tanimoto_similarity": 0.029411764705882353 } ]
33	C6H10N2	-0.56	-2.89903	4.622605067619068	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: N1=CC2[C@H1]1CCC[NH1]2 FDA Approved: False Molecular Formula: C6H10N2 Molecular Weight: 110.16000000000001 DiffDock Confidence: -0.56 GNINA Minimized Affinity: -2.89903 GNINA Scored Affinity: -1.59457 Adjusted Dock Score: 0.7174104545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.622605067619068 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5858144606185661 Epoxide Ring Present: False PAINS: False logP: 0.19140000000000007 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.47274190495802176 TPSA: 24.39 AMES: 0.4203463077545166 BBB Martins: 0.8401327967643738 Bioavailability Ma: 0.908945095539093 Carcinogens Lagunin: 0.03141447938978672 ClinTox: 0.046491449675522746 Top Similarities: []
34	C10H16N2O2	-1.24	-4.18747	5.344981133560615	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1C(N)(O)CC=[C@H1]CC(CC=O)C=C1 FDA Approved: False Molecular Formula: C10H16N2O2 Molecular Weight: 196.25 DiffDock Confidence: -1.24 GNINA Minimized Affinity: -4.18747 GNINA Scored Affinity: -1.77293 Adjusted Dock Score: 0.741975909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.344981133560615 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5857292046077439 Epoxide Ring Present: False PAINS: False logP: 0.2496999999999996 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.33601825753999454 TPSA: 75.35 AMES: 0.17771128937602043 BBB Martins: 0.6230706214904785 Bioavailability Ma: 0.7773777842521667 Carcinogens Lagunin: 0.2651051484048367 ClinTox: 0.021816746634431183 Top Similarities: []
35	C7H15N3	-0.78	-2.8416	4.236468081458527	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1[C@H1](N)NCC2CC[C@H1]2C1 FDA Approved: False Molecular Formula: C7H15N3 Molecular Weight: 141.218 DiffDock Confidence: -0.78 GNINA Minimized Affinity: -2.8416 GNINA Scored Affinity: -0.98814 Adjusted Dock Score: 0.7038 Good Docking Quality: False Synthesis Accessibility Score: 4.236468081458527 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5855484870786993 Epoxide Ring Present: False PAINS: False logP: -0.5523000000000002 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.42397250932105096 TPSA: 50.08 AMES: 0.8177700161933898 BBB Martins: 0.43943604826927185 Bioavailability Ma: 0.9277856826782227 Carcinogens Lagunin: 0.1497251683846116 ClinTox: 0.0223811018615379 Top Similarities: []
36	C9H17O	-1.3	-2.56883	3.939833976056411	Easy	0.12121212121212122	False	False
AI Model: v3 @ 0.1 SMILES: CCC(C)C[C@H1]CCC=O FDA Approved: False Molecular Formula: C9H17O Molecular Weight: 141.23399999999998 DiffDock Confidence: -1.3 GNINA Minimized Affinity: -2.56883 GNINA Scored Affinity: -1.43245 Adjusted Dock Score: 0.6654013636363636 Good Docking Quality: False Synthesis Accessibility Score: 3.939833976056411 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.12121212121212122 Overall Score: 0.5853630606330898 Epoxide Ring Present: False PAINS: False logP: 2.605990000000001 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.41023131450397854 TPSA: 17.07 AMES: 0.03282144255936146 BBB Martins: 0.9753392934799194 Bioavailability Ma: 0.7084236443042755 Carcinogens Lagunin: 0.6704191446304322 ClinTox: 0.0073938114568591114 Top Similarities: [ { "cid": 12655353, "canonical_smiles": "CCCCCCCC[C]=O", "iupac_name": null, "tanimoto_similarity": 0.12121212121212122 }, { "cid": 101240699, "canonical_smiles": "CC(CCO)[C+]1CCCC1", "iupac_name": "3-cyclopentylbutan-1-ol", "tanimoto_similarity": 0.10810810810810811 }, { "cid": 134854587, "canonical_smiles": "CC(=CCCC(C)([CH2+])O)C", "iupac_name": "2-methyl-6-methylhept-5-en-2-ol", "tanimoto_similarity": 0.10810810810810811 } ]
37	C8H17N	-0.9	-2.04616	3.0160647965232155	Easy	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CCN(CC)C=C(C)C FDA Approved: False Molecular Formula: C8H17N Molecular Weight: 127.23099999999998 DiffDock Confidence: -0.9 GNINA Minimized Affinity: -2.04616 GNINA Scored Affinity: 0.91244 Adjusted Dock Score: 0.6616436363636363 Good Docking Quality: False Synthesis Accessibility Score: 3.0160647965232155 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5852669237136255 Epoxide Ring Present: False PAINS: False logP: 2.2519 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.5617563195080076 TPSA: 3.24 AMES: 0.010673374496400356 BBB Martins: 0.9806547880172729 Bioavailability Ma: 0.6585153818130494 Carcinogens Lagunin: 0.20520404428243638 ClinTox: 0.013360753841698169 Top Similarities: []
38	C12H24N5O	-1.74	-4.42427	5.018599848373618	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)NCCC1C[C@H1]CCCCCC1=CN=O FDA Approved: False Molecular Formula: C12H24N5O Molecular Weight: 254.35799999999995 DiffDock Confidence: -1.74 GNINA Minimized Affinity: -4.42427 GNINA Scored Affinity: -3.32534 Adjusted Dock Score: 0.7277395454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.018599848373618 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5837284856927075 Epoxide Ring Present: False PAINS: False logP: 1.755489999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.39439250311286944 TPSA: 96.74000000000001 AMES: 0.9931103587150574 BBB Martins: 0.6252134382724762 Bioavailability Ma: 0.9465764880180358 Carcinogens Lagunin: 0.9792236804962158 ClinTox: 0.35595511794090273 Top Similarities: []
39	C12H32N8	-1.68	-3.53096	4.379875994234046	Moderate	0.06818181818181818	False	False
AI Model: v4 @ 0.4 SMILES: CNCCCNCCNCNNN(N1)N1CCCCC FDA Approved: False Molecular Formula: C12H32N8 Molecular Weight: 288.44400000000013 DiffDock Confidence: -1.68 GNINA Minimized Affinity: -3.53096 GNINA Scored Affinity: -0.26141 Adjusted Dock Score: 0.6901345454545456 Good Docking Quality: False Synthesis Accessibility Score: 4.379875994234046 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06818181818181818 Overall Score: 0.5837063718453042 Epoxide Ring Present: False PAINS: False logP: -0.39779999999999727 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.15027910895531388 TPSA: 85.80000000000001 AMES: 0.9303715586662292 BBB Martins: 0.3110775202512741 Bioavailability Ma: 0.774923712015152 Carcinogens Lagunin: 0.8848830103874207 ClinTox: 0.13608848452568054 Top Similarities: [ { "cid": 57459676, "canonical_smiles": "CC1C(NNCCNNC(C(NNCCNN1)C)C)C", "iupac_name": "3,4,11,12-tetramethyl-1,2,5,6,9,10,13,14-octazacyclohexadecane", "tanimoto_similarity": 0.06818181818181818 }, { "cid": 89705969, "canonical_smiles": "C1CNCCNCCN(CCN(CCNCCN1)N)N", "iupac_name": "1,4,7,10,13,16-hexazacyclooctadecane-1,4-diamine", "tanimoto_similarity": 0.0425531914893617 }, { "cid": 90006063, "canonical_smiles": "C1CC(CCC(CCC(CCC1NN)NN)NN)NN", "iupac_name": "(4,7,10-trihydrazinylcyclododecyl)hydrazine", "tanimoto_similarity": 0.022727272727272728 } ]
40	C3H11N5O	-1.54	-2.95952	4.597976084148632	Moderate	0.18181818181818182	False	False
AI Model: v2 @ 0.4 SMILES: NNNCN(NC)C=O FDA Approved: False Molecular Formula: C3H11N5O Molecular Weight: 133.155 DiffDock Confidence: -1.54 GNINA Minimized Affinity: -2.95952 GNINA Scored Affinity: 5.40312 Adjusted Dock Score: 0.67116 Good Docking Quality: False Synthesis Accessibility Score: 4.597976084148632 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18181818181818182 Overall Score: 0.5835717031805354 Epoxide Ring Present: False PAINS: False logP: -2.4953999999999983 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.14422071563876385 TPSA: 82.41999999999999 AMES: 0.9913352251052856 BBB Martins: 0.5364151179790497 Bioavailability Ma: 0.9674090385437012 Carcinogens Lagunin: 0.9870431303977967 ClinTox: 0.1025892642326653 Top Similarities: [ { "cid": 57249370, "canonical_smiles": "CNN(C(=NO)N)NC", "iupac_name": "2-hydroxy-1,1-bis(methylamino)guanidine", "tanimoto_similarity": 0.18181818181818182 }, { "cid": 143157453, "canonical_smiles": "CC(=O)NC(=NN)N.N", "iupac_name": "N-[(E)-C-aminocarbonohydrazonoyl]acetamide;azane", "tanimoto_similarity": 0.17142857142857143 }, { "cid": 91207131, "canonical_smiles": "C(CNNC(=O)NN)N", "iupac_name": "1-amino-3-(2-aminoethylamino)urea", "tanimoto_similarity": 0.16666666666666666 } ]
41	C4H10N4O	-1.08	-2.97196	5.017100308914146	Moderate	0.1388888888888889	False	True
AI Model: v2 @ 0.1 SMILES: NNN=NC(CC)C=O FDA Approved: False Molecular Formula: C4H10N4O Molecular Weight: 130.15099999999998 DiffDock Confidence: -1.08 GNINA Minimized Affinity: -2.97196 GNINA Scored Affinity: 2.75351 Adjusted Dock Score: 0.6947254545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.017100308914146 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1388888888888889 Overall Score: 0.5831359830342312 Epoxide Ring Present: False PAINS: True logP: -0.20560000000000045 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.23906923319601955 TPSA: 79.84 AMES: 0.9982888340950012 BBB Martins: 0.47090553641319277 Bioavailability Ma: 0.9774177551269532 Carcinogens Lagunin: 0.986014187335968 ClinTox: 0.16594378799200057 Top Similarities: [ { "cid": 218948, "canonical_smiles": "CCOC(=N)N=C(N)N", "iupac_name": "ethyl N-(diaminomethylidene)carbamimidate", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 20755737, "canonical_smiles": "CNC(=O)NC(=NC)N", "iupac_name": "1-methyl-3-(N'-methylcarbamimidoyl)urea", "tanimoto_similarity": 0.13513513513513514 }, { "cid": 20160555, "canonical_smiles": "CN(C)C(=O)N=C(N)N", "iupac_name": "3-(diaminomethylidene)-1,1-dimethylurea", "tanimoto_similarity": 0.1111111111111111 } ]
42	C11H22O	-1.35	-2.61682	3.2200868564042926	Easy	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(C)C[C@H1](C)CCCC=O FDA Approved: False Molecular Formula: C11H22O Molecular Weight: 170.296 DiffDock Confidence: -1.35 GNINA Minimized Affinity: -2.61682 GNINA Scored Affinity: -1.32414 Adjusted Dock Score: 0.6650827272727273 Good Docking Quality: False Synthesis Accessibility Score: 3.2200868564042926 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5829685092516219 Epoxide Ring Present: False PAINS: False logP: 3.427900000000002 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.4223867248525058 TPSA: 17.07 AMES: 0.016702720685862003 BBB Martins: 0.9848374843597412 Bioavailability Ma: 0.709413367509842 Carcinogens Lagunin: 0.6123523116111755 ClinTox: 0.0026089725783094765 Top Similarities: []
43	C4H12N4O2	-1.37	-2.99427	4.573853982060129	Moderate	0.125	False	False
AI Model: v1 @ 1.0 SMILES: NN(N)COCN=[C@H1]CO FDA Approved: False Molecular Formula: C4H12N4O2 Molecular Weight: 148.166 DiffDock Confidence: -1.37 GNINA Minimized Affinity: -2.99427 GNINA Scored Affinity: -1.55717 Adjusted Dock Score: 0.6812395454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.573853982060129 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.5821367271663406 Epoxide Ring Present: False PAINS: False logP: -1.9694999999999994 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1380644774999394 TPSA: 97.10000000000001 AMES: 0.7040827214717865 BBB Martins: 0.3080749146640301 Bioavailability Ma: 0.8370489478111267 Carcinogens Lagunin: 0.7103181719779968 ClinTox: 0.0553045829758048 Top Similarities: [ { "cid": 17773191, "canonical_smiles": "C(CNNC(=O)NN)CO", "iupac_name": "1-amino-3-(3-hydroxypropylamino)urea", "tanimoto_similarity": 0.125 }, { "cid": 91415537, "canonical_smiles": "C(CCN(NO)N=O)CN", "iupac_name": "N-(4-aminobutyl)-N-(hydroxyamino)nitrous amide", "tanimoto_similarity": 0.12195121951219512 }, { "cid": 134935180, "canonical_smiles": "C(CO)NNN=NCCO", "iupac_name": "2-[2-(2-hydroxyethyldiazenyl)hydrazinyl]ethanol", "tanimoto_similarity": 0.10256410256410256 } ]
44	C8H15N5O4	-0.9	-3.45785	5.818576488000058	Moderate	0.11594202898550725	True	False
AI Model: v1 @ 1.0 SMILES: NN(N)CCC12OC1CC2(NCN=O)OC=O FDA Approved: False Molecular Formula: C8H15N5O4 Molecular Weight: 245.23899999999998 DiffDock Confidence: -0.9 GNINA Minimized Affinity: -3.45785 GNINA Scored Affinity: -1.34048 Adjusted Dock Score: 0.7258113636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.818576488000058 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11594202898550725 Overall Score: 0.5820892132003501 Epoxide Ring Present: True PAINS: False logP: -1.8499999999999974 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.11315468849078321 TPSA: 135.57000000000002 AMES: 0.9989133596420288 BBB Martins: 0.7906181514263153 Bioavailability Ma: 0.9789927363395691 Carcinogens Lagunin: 0.9581263899803162 ClinTox: 0.5400505483150482 Top Similarities: [ { "cid": 136120413, "canonical_smiles": "COC(=O)N1CCC(CC1)NC(=N[N+](=O)[O-])N", "iupac_name": "methyl 4-[[(E)-N'-nitrocarbamimidoyl]amino]piperidine-1-carboxylate", "tanimoto_similarity": 0.11594202898550725 }, { "cid": 71441932, "canonical_smiles": "CN(C)C(=N)N=C(N)N.C(=CC(=O)O)C(=O)O", "iupac_name": "but-2-enedioic acid;3-(diaminomethylidene)-1,1-dimethylguanidine", "tanimoto_similarity": 0.1 }, { "cid": 11436503, "canonical_smiles": "CN(C)C(=N)N=C(N)N.C(=CC(=O)O)C(=O)O", "iupac_name": "(Z)-but-2-enedioic acid;3-(diaminomethylidene)-1,1-dimethylguanidine", "tanimoto_similarity": 0.1 } ]
45	C6H14N2O	-1.83	-2.95056	3.009089545687096	Easy	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NCCCN(CC)C=O FDA Approved: False Molecular Formula: C6H14N2O Molecular Weight: 130.19099999999997 DiffDock Confidence: -1.83 GNINA Minimized Affinity: -2.95056 GNINA Scored Affinity: -1.23653 Adjusted Dock Score: 0.6562527272727272 Good Docking Quality: False Synthesis Accessibility Score: 3.009089545687096 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5819178383786706 Epoxide Ring Present: False PAINS: False logP: -0.18649999999999967 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5243707120782242 TPSA: 46.33 AMES: 0.2821254327893257 BBB Martins: 0.9218266129493713 Bioavailability Ma: 0.8471778392791748 Carcinogens Lagunin: 0.4245075523853302 ClinTox: 0.03903069496154785 Top Similarities: []
46	C5H13N4O2	-1.04	-3.46101	5.355986484139665	Moderate	0.06818181818181818	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)N(OC[C@H1]CC1C)O1 FDA Approved: False Molecular Formula: C5H13N4O2 Molecular Weight: 161.185 DiffDock Confidence: -1.04 GNINA Minimized Affinity: -3.46101 GNINA Scored Affinity: -2.2484 Adjusted Dock Score: 0.718955 Good Docking Quality: False Synthesis Accessibility Score: 5.355986484139665 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06818181818181818 Overall Score: 0.5807483230797247 Epoxide Ring Present: False PAINS: False logP: -0.88751 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3836398973866556 TPSA: 76.98 AMES: 0.9949139952659607 BBB Martins: 0.7447592437267303 Bioavailability Ma: 0.9886281013488769 Carcinogens Lagunin: 0.7526083946228027 ClinTox: 0.22011093087494374 Top Similarities: [ { "cid": 91315482, "canonical_smiles": "CN1CCN(CC1)N[N+](=O)O", "iupac_name": "hydroxy-[(4-methylpiperazin-1-yl)amino]-oxoazanium", "tanimoto_similarity": 0.06818181818181818 }, { "cid": 142974344, "canonical_smiles": "CC(=[N+](CCC(=O)O)N)NN", "iupac_name": "amino-(2-carboxyethyl)-(1-hydrazinylethylidene)azanium", "tanimoto_similarity": 0.06382978723404255 }, { "cid": 135518413, "canonical_smiles": "CNCCCN(C)[N+](=N[O-])[O-]", "iupac_name": "(Z)-[methyl-[3-(methylamino)propyl]amino]-oxido-oxidoiminoazanium", "tanimoto_similarity": 0.0625 } ]
47	C4H6O	-1.05	-1.71135	3.9364035302173574	Easy	0.2	False	False
AI Model: v3 @ 1.0 SMILES: CCC=C=O FDA Approved: False Molecular Formula: C4H6O Molecular Weight: 70.091 DiffDock Confidence: -1.05 GNINA Minimized Affinity: -1.71135 GNINA Scored Affinity: -0.86132 Adjusted Dock Score: 0.638925 Good Docking Quality: False Synthesis Accessibility Score: 3.9364035302173574 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.2 Overall Score: 0.5800478382173921 Epoxide Ring Present: False PAINS: False logP: 0.7842 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.4165901527088512 TPSA: 17.07 AMES: 0.6314481139183045 BBB Martins: 0.9861989259719849 Bioavailability Ma: 0.8044401407241821 Carcinogens Lagunin: 0.5019739866256714 ClinTox: 0.0222743883728981 Top Similarities: [ { "cid": 6562, "canonical_smiles": "CC(=C)C=O", "iupac_name": "2-methylprop-2-enal", "tanimoto_similarity": 0.2 }, { "cid": 6570, "canonical_smiles": "CC(=O)C=C", "iupac_name": "but-3-en-2-one", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 447466, "canonical_smiles": "CC=CC=O", "iupac_name": "(E)-but-2-enal", "tanimoto_similarity": 0.14285714285714285 } ]
48	C19H42N6O	-2.43	-3.67849	4.478819631302378	Moderate	0.19047619047619047	False	False
AI Model: v4 @ 0.4 SMILES: CNCNC(C)CCNNNCCCCNCCCC1CC1CCC=O FDA Approved: False Molecular Formula: C19H42N6O Molecular Weight: 370.58600000000024 DiffDock Confidence: -2.43 GNINA Minimized Affinity: -3.67849 GNINA Scored Affinity: 7.0047 Adjusted Dock Score: 0.6593404545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.478819631302378 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.19047619047619047 Overall Score: 0.5798356211081435 Epoxide Ring Present: False PAINS: False logP: 0.8955000000000024 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.08211533100415992 TPSA: 89.25 AMES: 0.6930980563163758 BBB Martins: 0.4276887208223343 Bioavailability Ma: 0.749479079246521 Carcinogens Lagunin: 0.7511597037315368 ClinTox: 0.3286050856113434 Top Similarities: [ { "cid": 145110934, "canonical_smiles": "CC(CCCCNC)N(C)C(=O)N(C)C(C)CCCC(C)N(C)C(=N)N", "iupac_name": "1-[(6R)-6-[carbamimidoyl(methyl)amino]heptan-2-yl]-1,3-dimethyl-3-[6-(methylamino)hexan-2-yl]urea", "tanimoto_similarity": 0.19047619047619047 }, { "cid": 144058161, "canonical_smiles": "[HH].C.CC.C1C2CN(CC2CN1CC=C(C(N)N)O)C3=CC=CC=C3.N.N", "iupac_name": "azane;(Z)-1,1-diamino-4-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)but-2-en-2-ol;ethane;methane;molecular hydrogen", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 111650322, "canonical_smiles": "CC(C)C(CNC(=NC)NCCN(C)CCCOC)N1CCN(CC1)C", "iupac_name": "1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine", "tanimoto_similarity": 0.1 } ]
49	C10H21N2O+	-1.69	-2.67323	4.124721508250584	Moderate	0.17391304347826086	False	False
AI Model: v3 @ 0.4 SMILES: NCC(CC[C@H1]CC[N+1](C)CC)=O FDA Approved: False Molecular Formula: C10H21N2O+ Molecular Weight: 185.29099999999997 DiffDock Confidence: -1.69 GNINA Minimized Affinity: -2.67323 GNINA Scored Affinity: 4.97722 Adjusted Dock Score: 0.6506468181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.124721508250584 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17391304347826086 Overall Score: 0.5795691326010192 Epoxide Ring Present: False PAINS: False logP: 0.6785899999999996 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.44633303514449046 TPSA: 48.99 AMES: 0.3628445267677307 BBB Martins: 0.6000855892896653 Bioavailability Ma: 0.8385515093803406 Carcinogens Lagunin: 0.5763608634471893 ClinTox: 0.08482486091088504 Top Similarities: [ { "cid": 146889, "canonical_smiles": "CCCOC(=CN(C)C)C=[N+](C)C", "iupac_name": "[3-(dimethylamino)-2-propoxyprop-2-enylidene]-dimethylazanium", "tanimoto_similarity": 0.17391304347826086 }, { "cid": 3036457, "canonical_smiles": "CCCOC(=CN(C)C)C=[N+](C)C", "iupac_name": "[(Z)-3-(dimethylamino)-2-propoxyprop-2-enylidene]-dimethylazanium", "tanimoto_similarity": 0.17391304347826086 }, { "cid": 10466073, "canonical_smiles": "CCC(NC(=O)C(=C)C)[N+](C)(C)C", "iupac_name": "trimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium", "tanimoto_similarity": 0.1276595744680851 } ]
50	C12H22N5O2	-1.42	-3.86313	5.660203541957814	Moderate	0.10256410256410256	False	False
AI Model: v1 @ 1.0 SMILES: N12C(N)NCNOC[C@H1][C@@H1]2CCCCC=C1CN=O FDA Approved: False Molecular Formula: C12H22N5O2 Molecular Weight: 268.34099999999995 DiffDock Confidence: -1.42 GNINA Minimized Affinity: -3.86313 GNINA Scored Affinity: -2.26948 Adjusted Dock Score: 0.7182331818181817 Good Docking Quality: False Synthesis Accessibility Score: 5.660203541957814 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10256410256410256 Overall Score: 0.5786761048562599 Epoxide Ring Present: False PAINS: False logP: 0.4097899999999999 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.6282569698521078 TPSA: 91.97999999999999 AMES: 0.98864187002182 BBB Martins: 0.3896753162145615 Bioavailability Ma: 0.9542268753051758 Carcinogens Lagunin: 0.6739921927452087 ClinTox: 0.27642615139484406 Top Similarities: [ { "cid": 136443916, "canonical_smiles": "CC1=CC(=O)NC(=N1)NC(=O)NCCC[N+](C)(C)C", "iupac_name": "trimethyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]azanium", "tanimoto_similarity": 0.10256410256410256 }, { "cid": 146984073, "canonical_smiles": "CC1=CC(=O)NC(=[NH+]1)NC(=O)NCCCCCCN", "iupac_name": "1-(6-aminohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-3-ium-2-yl)urea", "tanimoto_similarity": 0.10256410256410256 }, { "cid": 59123598, "canonical_smiles": "CCCCNC(=O)C1CCN(CC1)COC=NN=[N-]", "iupac_name": "[(E)-[4-(butylcarbamoyl)piperidin-1-yl]methoxymethylidenehydrazinylidene]azanide", "tanimoto_similarity": 0.1 } ]
51	C3H11N5O	-2.18	-3.47615	4.512822237994788	Moderate	0.17142857142857143	False	False
AI Model: v2 @ 1.0 SMILES: NNNNN(CC)C=O FDA Approved: False Molecular Formula: C3H11N5O Molecular Weight: 133.155 DiffDock Confidence: -2.18 GNINA Minimized Affinity: -3.47615 GNINA Scored Affinity: 3.35188 Adjusted Dock Score: 0.6626431818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.512822237994788 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17142857142857143 Overall Score: 0.5783696374962197 Epoxide Ring Present: False PAINS: False logP: -2.1477999999999993 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1952113888633884 TPSA: 82.41999999999999 AMES: 0.9909535050392151 BBB Martins: 0.4977098524570465 Bioavailability Ma: 0.9761140584945679 Carcinogens Lagunin: 0.9858475089073181 ClinTox: 0.07482976387254894 Top Similarities: [ { "cid": 145431608, "canonical_smiles": "C(CN(C(=O)NN)N)N", "iupac_name": "1,3-diamino-1-(2-aminoethyl)urea", "tanimoto_similarity": 0.17142857142857143 }, { "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 } ]
52	C11H22NO+	-1.79	-3.08778	4.577861276462928	Moderate	0.1702127659574468	False	False
AI Model: v3 @ 0.4 SMILES: C1CC(CC)[C@H1](CC=O)CC1C[NH3+1] FDA Approved: False Molecular Formula: C11H22NO+ Molecular Weight: 184.30299999999997 DiffDock Confidence: -1.79 GNINA Minimized Affinity: -3.08778 GNINA Scored Affinity: -0.14974 Adjusted Dock Score: 0.66449 Good Docking Quality: False Synthesis Accessibility Score: 4.577861276462928 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1702127659574468 Overall Score: 0.5779423865277743 Epoxide Ring Present: False PAINS: False logP: 1.2597999999999998 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.6567909406335626 TPSA: 44.71 AMES: 0.01894958382472396 BBB Martins: 0.8717000246047973 Bioavailability Ma: 0.7132423520088196 Carcinogens Lagunin: 0.0556187529116869 ClinTox: 0.0004520415473962203 Top Similarities: [ { "cid": 44349878, "canonical_smiles": "CC(=O)CCC1CCCC[N+]1(C)C", "iupac_name": "4-(1,1-dimethylpiperidin-1-ium-2-yl)butan-2-one", "tanimoto_similarity": 0.1702127659574468 }, { "cid": 134859285, "canonical_smiles": "CCC1(C(CCC(N1[O])(C)C)C)C", "iupac_name": null, "tanimoto_similarity": 0.15217391304347827 }, { "cid": 15519938, "canonical_smiles": "CC(C)[N+]1(C2CCC1CC(C2)O)C", "iupac_name": "(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol", "tanimoto_similarity": 0.13953488372093023 } ]
53	C18H39N5O3	-2.09	-3.8325	4.838958602953268	Moderate	0.12658227848101267	False	False
AI Model: v4 @ 0.7 SMILES: CCCCC(CNCNNOCNC)CCC=[C@@H1]C=C(C)C(C)ONO FDA Approved: False Molecular Formula: C18H39N5O3 Molecular Weight: 373.5420000000001 DiffDock Confidence: -2.09 GNINA Minimized Affinity: -3.8325 GNINA Scored Affinity: 2.9459 Adjusted Dock Score: 0.683340909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.838958602953268 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12658227848101267 Overall Score: 0.5778487415045035 Epoxide Ring Present: False PAINS: False logP: 2.124200000000001 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.09408154700338142 TPSA: 98.84 AMES: 0.9052878379821777 BBB Martins: 0.40138002634048464 Bioavailability Ma: 0.843461275100708 Carcinogens Lagunin: 0.8962596893310547 ClinTox: 0.50814248919487 Top Similarities: [ { "cid": 9842503, "canonical_smiles": "CC(C(=O)NCCCNCCCCNCCCN)NC(=O)OC(C)(C)C", "iupac_name": "tert-butyl N-[(2R)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxopropan-2-yl]carbamate", "tanimoto_similarity": 0.12658227848101267 }, { "cid": 73089305, "canonical_smiles": "CC(C(=O)NCCCNCCCCNCCCN)NC(=O)OC(C)(C)C", "iupac_name": "tert-butyl N-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxopropan-2-yl]carbamate", "tanimoto_similarity": 0.12658227848101267 }, { "cid": 10992361, "canonical_smiles": "CC(C)(C)OC(=O)NCCC(=O)NCCCNCCCCNCCCN", "iupac_name": "tert-butyl N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-oxopropyl]carbamate", "tanimoto_similarity": 0.10126582278481013 } ]
54	C27H59N9O2	-3.05	-4.2373	4.760795606288873	Moderate	0.24050632911392406	False	False
AI Model: v4 @ 0.1 SMILES: CNCCC(CCCNNNCCNNCCCC)CCCCCNCCC#CCC(N)ONCCC=O FDA Approved: False Molecular Formula: C27H59N9O2 Molecular Weight: 541.8300000000006 DiffDock Confidence: -3.05 GNINA Minimized Affinity: -4.2373 GNINA Scored Affinity: 15.16891 Adjusted Dock Score: 0.6537409090909092 Good Docking Quality: False Synthesis Accessibility Score: 4.760795606288873 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.24050632911392406 Overall Score: 0.5774343045808713 Epoxide Ring Present: False PAINS: False logP: 0.8140000000000056 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.02091369899926333 TPSA: 148.55999999999997 AMES: 0.9230675220489502 BBB Martins: 0.20280426740646362 Bioavailability Ma: 0.6397838175296784 Carcinogens Lagunin: 0.8331881403923035 ClinTox: 0.5922383308410645 Top Similarities: [ { "cid": 169260841, "canonical_smiles": "CNCCCCCCNC(=NCCCCCC(=O)N)N.C(CCCNC(=NCCCCCC=O)N)CCN", "iupac_name": "1-(6-aminohexyl)-2-(6-oxohexyl)guanidine;6-[[amino-[6-(methylamino)hexylamino]methylidene]amino]hexanamide", "tanimoto_similarity": 0.24050632911392406 }, { "cid": 142155140, "canonical_smiles": "CCC.CC(C)CCCOCCCOCCCCN=C(N)NC(=NCCCCCCN=C(N)NC(=C)N)N", "iupac_name": "1-[N'-[6-[[amino-(1-aminoethenylamino)methylidene]amino]hexyl]carbamimidoyl]-2-[4-[3-(4-methylpentoxy)propoxy]butyl]guanidine;propane", "tanimoto_similarity": 0.15853658536585366 } ]
55	C6H11N3O	-0.78	-2.51421	4.192495514517949	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)C1CCC=[C@H1]C1=O FDA Approved: False Molecular Formula: C6H11N3O Molecular Weight: 141.17399999999998 DiffDock Confidence: -0.78 GNINA Minimized Affinity: -2.51421 GNINA Scored Affinity: -1.46693 Adjusted Dock Score: 0.6889186363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.192495514517949 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5768527688692981 Epoxide Ring Present: False PAINS: False logP: -0.6765000000000001 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3747679779046493 TPSA: 72.35 AMES: 0.7965116083621979 BBB Martins: 0.7069341957569122 Bioavailability Ma: 0.9103616595268249 Carcinogens Lagunin: 0.8598217010498047 ClinTox: 0.11953055527992547 Top Similarities: []
56	C7H13O	-1.39	-2.57694	4.039345467168344	Moderate	0.0967741935483871	False	False
AI Model: v3 @ 0.7 SMILES: CCC(C)C[C@H1]C=O FDA Approved: False Molecular Formula: C7H13O Molecular Weight: 113.17999999999998 DiffDock Confidence: -1.39 GNINA Minimized Affinity: -2.57694 GNINA Scored Affinity: -0.6402 Adjusted Dock Score: 0.66127 Good Docking Quality: False Synthesis Accessibility Score: 4.039345467168344 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0967741935483871 Overall Score: 0.5768006186507394 Epoxide Ring Present: False PAINS: False logP: 1.82579 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.5081474137564486 TPSA: 17.07 AMES: 0.06151021774858236 BBB Martins: 0.9813261270523072 Bioavailability Ma: 0.8463353276252746 Carcinogens Lagunin: 0.7570555448532105 ClinTox: 0.0032263003988191484 Top Similarities: [ { "cid": 135011090, "canonical_smiles": "C[C](C)COCC=C", "iupac_name": null, "tanimoto_similarity": 0.0967741935483871 }, { "cid": 21718553, "canonical_smiles": "CO[C+]1CCCCC1", "iupac_name": "methoxycyclohexane", "tanimoto_similarity": 0.03333333333333333 }, { "cid": 135010324, "canonical_smiles": "CC1CCCCC1[O-]", "iupac_name": "(1R,2R)-2-methylcyclohexan-1-olate", "tanimoto_similarity": 0.03333333333333333 } ]
57	C14H25N7O	-1.59	-3.18053	5.252807864410089	Moderate	0.1951219512195122	False	False
AI Model: v4 @ 0.7 SMILES: CNC=NN=CCCCCN1NCCCNNC(=O)C2C=C21 FDA Approved: False Molecular Formula: C14H25N7O Molecular Weight: 307.40200000000004 DiffDock Confidence: -1.59 GNINA Minimized Affinity: -3.18053 GNINA Scored Affinity: -1.96798 Adjusted Dock Score: 0.6787059090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.252807864410089 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1951219512195122 Overall Score: 0.5759202921606824 Epoxide Ring Present: False PAINS: False logP: -0.26499999999999724 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.22493037007078268 TPSA: 93.15 AMES: 0.9390386343002319 BBB Martins: 0.5158062696456909 Bioavailability Ma: 0.8795935034751892 Carcinogens Lagunin: 0.5574807167053223 ClinTox: 0.46905670166015623 Top Similarities: [ { "cid": 44464626, "canonical_smiles": "CC(C(=O)C1CCNCC1)N2C=C(N=N2)CCCN=C(N)N", "iupac_name": "2-[3-[1-[(2S)-1-oxo-1-piperidin-4-ylpropan-2-yl]triazol-4-yl]propyl]guanidine", "tanimoto_similarity": 0.1951219512195122 }, { "cid": 68205262, "canonical_smiles": "CC(C(=O)N1CCNCC1)N2C=C(N=N2)CCCN=C(C)N", "iupac_name": "N'-[3-[1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]triazol-4-yl]propyl]ethanimidamide", "tanimoto_similarity": 0.18072289156626506 }, { "cid": 59948058, "canonical_smiles": "CC(C)N1CCC(CC1)N2CCCN(C2=O)CC3=NNN=N3", "iupac_name": "1-(1-propan-2-ylpiperidin-4-yl)-3-(2H-tetrazol-5-ylmethyl)-1,3-diazinan-2-one", "tanimoto_similarity": 0.1625 } ]
58	C7H17N5	-1.77	-3.74611	5.211634581074609	Moderate	0.11627906976744186	False	False
AI Model: v2 @ 0.1 SMILES: NN1NCC(CC)C[NH1]C2N[C@@H1]21 FDA Approved: False Molecular Formula: C7H17N5 Molecular Weight: 171.24800000000002 DiffDock Confidence: -1.77 GNINA Minimized Affinity: -3.74611 GNINA Scored Affinity: -1.51402 Adjusted Dock Score: 0.6954140909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.211634581074609 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11627906976744186 Overall Score: 0.5758691399765896 Epoxide Ring Present: False PAINS: False logP: -1.448499999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.28684195736973356 TPSA: 75.26 AMES: 0.9967591524124145 BBB Martins: 0.40089855864644053 Bioavailability Ma: 0.9768675327301025 Carcinogens Lagunin: 0.6640500646084547 ClinTox: 0.04587963904850767 Top Similarities: [ { "cid": 129745476, "canonical_smiles": "CC[NH+](CC)CC.[C-]1=NNN=N1", "iupac_name": null, "tanimoto_similarity": 0.11627906976744186 }, { "cid": 129652790, "canonical_smiles": "CC(C)[NH2+]C(C)C.[C-]1=NNN=N1", "iupac_name": null, "tanimoto_similarity": 0.08888888888888889 }, { "cid": 11052091, "canonical_smiles": "CC(C)NC(C)C.C1=NNN=N1", "iupac_name": "N-propan-2-ylpropan-2-amine;2H-tetrazole", "tanimoto_similarity": 0.06521739130434782 } ]
59	C9H18O	-1.97	-3.1799	3.390639032973745	Easy	0.0	False	False
AI Model: v3 @ 0.1 SMILES: CCC(C)CC(C)CC=O FDA Approved: False Molecular Formula: C9H18O Molecular Weight: 142.242 DiffDock Confidence: -1.97 GNINA Minimized Affinity: -3.1799 GNINA Scored Affinity: -1.51122 Adjusted Dock Score: 0.6596772727272728 Good Docking Quality: False Synthesis Accessibility Score: 3.390639032973745 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5756649154288663 Epoxide Ring Present: False PAINS: False logP: 2.6477000000000013 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.5392170844582783 TPSA: 17.07 AMES: 0.01044745147228241 BBB Martins: 0.9918594598770142 Bioavailability Ma: 0.8361792683601379 Carcinogens Lagunin: 0.667172122001648 ClinTox: 0.001429631290375255 Top Similarities: []
60	C4H9N5	-0.76	-2.72944	5.275329302996985	Moderate	0.10256410256410256	False	False
AI Model: v1 @ 1.0 SMILES: N1N=NC=NNCC1C FDA Approved: False Molecular Formula: C4H9N5 Molecular Weight: 127.15099999999998 DiffDock Confidence: -0.76 GNINA Minimized Affinity: -2.72944 GNINA Scored Affinity: -1.69636 Adjusted Dock Score: 0.6997018181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.275329302996985 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10256410256410256 Overall Score: 0.5751834793584197 Epoxide Ring Present: False PAINS: False logP: -0.12180000000000013 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.47616488963184395 TPSA: 61.14 AMES: 0.9868772625923157 BBB Martins: 0.690039050579071 Bioavailability Ma: 0.9766508102416992 Carcinogens Lagunin: 0.6498150080442429 ClinTox: 0.02728585689328611 Top Similarities: [ { "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": 0.10256410256410256 }, { "cid": 223443, "canonical_smiles": "CC(C)N1C(=NN=N1)N", "iupac_name": "1-propan-2-yltetrazol-5-amine", "tanimoto_similarity": 0.075 }, { "cid": 566608, "canonical_smiles": "CCC(C1=NNN=N1)N", "iupac_name": "1-(2H-tetrazol-5-yl)propan-1-amine", "tanimoto_similarity": 0.07142857142857142 } ]
61	C8H19N5O2	-2.01	-4.45996	5.075920564390061	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N1)NCCCC[C@H1](O)C1NCC=O FDA Approved: False Molecular Formula: C8H19N5O2 Molecular Weight: 217.27300000000002 DiffDock Confidence: -2.01 GNINA Minimized Affinity: -4.45996 GNINA Scored Affinity: 1.7982 Adjusted Dock Score: 0.7158618181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.075920564390061 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5747341692761805 Epoxide Ring Present: False PAINS: False logP: -2.169299999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.27068162950813895 TPSA: 102.65 AMES: 0.9836245656013489 BBB Martins: 0.08503671449143439 Bioavailability Ma: 0.873746931552887 Carcinogens Lagunin: 0.6978979706764221 ClinTox: 0.06580152432434261 Top Similarities: []
62	C4H10N4O	-1.11	-2.4388	4.471699391840941	Moderate	0.1111111111111111	False	True
AI Model: v2 @ 0.4 SMILES: NNCCN=NCC=O FDA Approved: False Molecular Formula: C4H10N4O Molecular Weight: 130.15099999999998 DiffDock Confidence: -1.11 GNINA Minimized Affinity: -2.4388 GNINA Scored Affinity: -1.68151 Adjusted Dock Score: 0.6689909090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.471699391840941 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1111111111111111 Overall Score: 0.5743618822015145 Epoxide Ring Present: False PAINS: True logP: -0.8991999999999998 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.1662949459406784 TPSA: 79.84 AMES: 0.9983136534690857 BBB Martins: 0.40971521735191346 Bioavailability Ma: 0.9554614424705505 Carcinogens Lagunin: 0.9920551896095275 ClinTox: 0.13054056391119956 Top Similarities: [ { "cid": 20755737, "canonical_smiles": "CNC(=O)NC(=NC)N", "iupac_name": "1-methyl-3-(N'-methylcarbamimidoyl)urea", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 190594, "canonical_smiles": "CNC(=O)N(C)N=NC", "iupac_name": "1,3-dimethyl-1-(methyldiazenyl)urea", "tanimoto_similarity": 0.10810810810810811 }, { "cid": 23569172, "canonical_smiles": "C(COCCN=[N+]=[N-])N", "iupac_name": "2-(2-azidoethoxy)ethanamine", "tanimoto_similarity": 0.10810810810810811 } ]
63	C5H13N3O	-1.63	-2.43825	3.920437622610172	Easy	0.1388888888888889	False	False
AI Model: v2 @ 0.4 SMILES: CNNCN(CC)C=O FDA Approved: False Molecular Formula: C5H13N3O Molecular Weight: 131.179 DiffDock Confidence: -1.63 GNINA Minimized Affinity: -2.43825 GNINA Scored Affinity: -0.75642 Adjusted Dock Score: 0.6429659090909091 Good Docking Quality: False Synthesis Accessibility Score: 3.920437622610172 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.1388888888888889 Overall Score: 0.5738625604066427 Epoxide Ring Present: False PAINS: False logP: -0.8537999999999997 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.28993960311411404 TPSA: 44.37 AMES: 0.8414565563201905 BBB Martins: 0.7975112795829773 Bioavailability Ma: 0.9256237149238586 Carcinogens Lagunin: 0.8977635622024536 ClinTox: 0.08856779858469963 Top Similarities: [ { "cid": 2440513, "canonical_smiles": "CN(C)CCC(=O)NN", "iupac_name": "3-(dimethylamino)propanehydrazide", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 146842, "canonical_smiles": "CN(C)CCN(C)N=O", "iupac_name": "N-[2-(dimethylamino)ethyl]-N-methylnitrous amide", "tanimoto_similarity": 0.12121212121212122 }, { "cid": 447030, "canonical_smiles": "CCCCN=C(N)NO", "iupac_name": "2-butyl-1-hydroxyguanidine", "tanimoto_similarity": 0.10526315789473684 } ]
64	C12H27NO3+	-1.95	-2.91478	4.177128469344614	Moderate	0.15	False	False
AI Model: v3 @ 0.1 SMILES: CCC(C)C[C@H1]CCCCOCCOO[NH3+1] FDA Approved: False Molecular Formula: C12H27NO3+ Molecular Weight: 233.35199999999995 DiffDock Confidence: -1.95 GNINA Minimized Affinity: -2.91478 GNINA Scored Affinity: -1.23373 Adjusted Dock Score: 0.6486263636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.177128469344614 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15 Overall Score: 0.5735042814893115 Epoxide Ring Present: False PAINS: False logP: 1.9188899999999998 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.318161855012256 TPSA: 55.33 AMES: 0.05969456434249878 BBB Martins: 0.9019254207611084 Bioavailability Ma: 0.7370249032974243 Carcinogens Lagunin: 0.5110105901956559 ClinTox: 0.000745845258643385 Top Similarities: [ { "cid": 15405545, "canonical_smiles": "CCOCCN(CCOCC)CCOCC", "iupac_name": "2-ethoxy-N,N-bis(2-ethoxyethyl)ethanamine", "tanimoto_similarity": 0.15 }, { "cid": 17024, "canonical_smiles": "CCC(CN(CC(CC)O)CC(CC)O)O", "iupac_name": "1-[bis(2-hydroxybutyl)amino]butan-2-ol", "tanimoto_similarity": 0.12195121951219512 }, { "cid": 18956902, "canonical_smiles": "CCCC(N(C(CCC)O)C(CCC)O)O", "iupac_name": "1-[bis(1-hydroxybutyl)amino]butan-1-ol", "tanimoto_similarity": 0.09523809523809523 } ]
65	C5H7NO3	-0.4	-3.38095	6.053960507756756	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: C1CC2=NC(COO2)O1 FDA Approved: False Molecular Formula: C5H7NO3 Molecular Weight: 129.11499999999998 DiffDock Confidence: -0.4 GNINA Minimized Affinity: -3.38095 GNINA Scored Affinity: -2.05417 Adjusted Dock Score: 0.7473159090909091 Good Docking Quality: False Synthesis Accessibility Score: 6.053960507756756 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5734451074033853 Epoxide Ring Present: False PAINS: False logP: 0.09309999999999996 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.4351109118859486 TPSA: 40.05 AMES: 0.8620178937911988 BBB Martins: 0.9958232402801513 Bioavailability Ma: 0.9818134665489197 Carcinogens Lagunin: 0.09453588891774416 ClinTox: 0.012111856223782524 Top Similarities: []
66	C8H15N4O3P	-1.95	-4.07399	5.656664058806326	Moderate	0.13846153846153847	False	False
AI Model: v1 @ 0.7 SMILES: N12N(N)NCCCC3=[C@H1]C31C=O.PCOO2 FDA Approved: False Molecular Formula: C8H15N4O3P Molecular Weight: 246.20699999999997 DiffDock Confidence: -1.95 GNINA Minimized Affinity: -4.07399 GNINA Scored Affinity: -2.65985 Adjusted Dock Score: 0.7013177272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.656664058806326 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13846153846153847 Overall Score: 0.573144329967474 Epoxide Ring Present: False PAINS: False logP: -0.7489999999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.16862574597087968 TPSA: 80.06 AMES: 0.9977282047271728 BBB Martins: 0.6153280735015869 Bioavailability Ma: 0.9713999390602112 Carcinogens Lagunin: 0.7918543100357056 ClinTox: 0.32404235303401946 Top Similarities: [ { "cid": 54227798, "canonical_smiles": "CCOP(=O)(CC=NC1=NC=NN1)OCC", "iupac_name": "2-diethoxyphosphoryl-N-(1H-1,2,4-triazol-5-yl)ethanimine", "tanimoto_similarity": 0.13846153846153847 }, { "cid": 66860414, "canonical_smiles": "C1=C(N=C(N=C1OCC(CO)OCP)N)N", "iupac_name": "3-(2,6-diaminopyrimidin-4-yl)oxy-2-(phosphanylmethoxy)propan-1-ol", "tanimoto_similarity": 0.12121212121212122 }, { "cid": 59082847, "canonical_smiles": "CP(=O)(C)CNCN(C(=O)C1=CN=CN1)O", "iupac_name": "N-[(dimethylphosphorylmethylamino)methyl]-N-hydroxy-1H-imidazole-5-carboxamide", "tanimoto_similarity": 0.10144927536231885 } ]
67	C8H18N6O2	-1.95	-3.2006	4.29243155227141	Moderate	0.10638297872340426	False	False
AI Model: v4 @ 1.0 SMILES: CNCCN(CN1C=O)CN1CNCN=O FDA Approved: False Molecular Formula: C8H18N6O2 Molecular Weight: 230.27199999999996 DiffDock Confidence: -1.95 GNINA Minimized Affinity: -3.2006 GNINA Scored Affinity: 1.57792 Adjusted Dock Score: 0.6616181818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.29243155227141 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10638297872340426 Overall Score: 0.5728441193842975 Epoxide Ring Present: False PAINS: False logP: -1.6171999999999973 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.29634270908270205 TPSA: 80.28 AMES: 0.9986170887947082 BBB Martins: 0.6077989995479584 Bioavailability Ma: 0.9504188895225525 Carcinogens Lagunin: 0.9825667381286621 ClinTox: 0.22862233370542526 Top Similarities: [ { "cid": 3314417, "canonical_smiles": "CC(C)(C(=O)NN)N=NC(C)(C)C(=O)NN", "iupac_name": "2-[(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanehydrazide", "tanimoto_similarity": 0.10638297872340426 }, { "cid": 172439, "canonical_smiles": "C=O.C1N2CN3CN1CN(C2)C3.C(=O)(N)N", "iupac_name": "formaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;urea", "tanimoto_similarity": 0.09090909090909091 }, { "cid": 7019987, "canonical_smiles": "C(CC(C(=O)NCC(=O)N)N)CN=C(N)N", "iupac_name": "(2S)-2-amino-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide", "tanimoto_similarity": 0.0847457627118644 } ]
68	C12H28N4O2+	-2.24	-3.86314	4.969415009449909	Moderate	0.13793103448275862	False	False
AI Model: v3 @ 1.0 SMILES: CCCC=NN[C@@H1][C@H1](N)CCCCC(C)OO[NH3+1] FDA Approved: False Molecular Formula: C12H28N4O2+ Molecular Weight: 260.38199999999995 DiffDock Confidence: -2.24 GNINA Minimized Affinity: -3.86314 GNINA Scored Affinity: 6.37109 Adjusted Dock Score: 0.6772336363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.969415009449909 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13793103448275862 Overall Score: 0.5726822963765572 Epoxide Ring Present: False PAINS: False logP: 0.9049900000000013 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.21015983785389616 TPSA: 96.51 AMES: 0.6369457066059112 BBB Martins: 0.2912707388401031 Bioavailability Ma: 0.7268925726413726 Carcinogens Lagunin: 0.5750188887119293 ClinTox: 0.010831675655208529 Top Similarities: [ { "cid": 129800642, "canonical_smiles": "C(CCN)CC(CO)NC(=O)C(CCCCN)N", "iupac_name": "(2S)-2,6-diamino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]hexanamide", "tanimoto_similarity": 0.13793103448275862 }, { "cid": 135494489, "canonical_smiles": "CCCNCCCCCCN(CCC)[N+](=NO)[O-]", "iupac_name": "(Z)-hydroxyimino-oxido-[propyl-[6-(propylamino)hexyl]amino]azanium", "tanimoto_similarity": 0.11290322580645161 }, { "cid": 129779592, "canonical_smiles": "CCCCCCCCN(CC(=O)O)CC(N)(N)N", "iupac_name": "2-[octyl(2,2,2-triaminoethyl)amino]acetic acid", "tanimoto_similarity": 0.09836065573770492 } ]
69	CH6N4O	-1.04	-2.07705	4.477862855978469	Moderate	0.15	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NC=O FDA Approved: False Molecular Formula: CH6N4O Molecular Weight: 90.08599999999998 DiffDock Confidence: -1.04 GNINA Minimized Affinity: -2.07705 GNINA Scored Affinity: -1.77507 Adjusted Dock Score: 0.6560477272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.477862855978469 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15 Overall Score: 0.5716451814833067 Epoxide Ring Present: False PAINS: False logP: -2.3032000000000004 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.20204397939349436 TPSA: 84.38 AMES: 0.7612177133560181 BBB Martins: 0.6704422056674957 Bioavailability Ma: 0.8559992790222168 Carcinogens Lagunin: 0.8562061071395874 ClinTox: 0.07857751495212142 Top Similarities: [ { "cid": 73948, "canonical_smiles": "C(=O)(NN)NN", "iupac_name": "1,3-diaminourea", "tanimoto_similarity": 0.15 }, { "cid": 270351, "canonical_smiles": "C(=NNO)(N)N", "iupac_name": "2-(hydroxyamino)guanidine", "tanimoto_similarity": 0.08695652173913043 }, { "cid": 9571038, "canonical_smiles": "C(=NN)(N)NO", "iupac_name": "2-amino-1-hydroxyguanidine", "tanimoto_similarity": 0.08333333333333333 } ]
70	C5H13N3O2	-1.41	-2.513	4.18093603334218	Moderate	0.1	False	False
AI Model: v1 @ 1.0 SMILES: NN(N)COOC[C@@H1]=CC FDA Approved: False Molecular Formula: C5H13N3O2 Molecular Weight: 147.178 DiffDock Confidence: -1.41 GNINA Minimized Affinity: -2.513 GNINA Scored Affinity: -0.69578 Adjusted Dock Score: 0.6573636363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.18093603334218 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1 Overall Score: 0.5715988962287597 Epoxide Ring Present: False PAINS: False logP: -0.4824000000000004 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.13709509793199387 TPSA: 73.74000000000001 AMES: 0.9538799881935119 BBB Martins: 0.7469988524913788 Bioavailability Ma: 0.9626324772834778 Carcinogens Lagunin: 0.9594869971275329 ClinTox: 0.10077200876548886 Top Similarities: [ { "cid": 43164140, "canonical_smiles": "COCCCNC(=O)NN", "iupac_name": "1-amino-3-(3-methoxypropyl)urea", "tanimoto_similarity": 0.1 }, { "cid": 118956, "canonical_smiles": "C(CNCCNC(=O)O)N", "iupac_name": "2-(2-aminoethylamino)ethylcarbamic acid", "tanimoto_similarity": 0.08108108108108109 }, { "cid": 54562158, "canonical_smiles": "C(CC(N)N)C(C(=O)O)N", "iupac_name": "(2S)-2,5,5-triaminopentanoic acid", "tanimoto_similarity": 0.05714285714285714 } ]
71	C2H7N5O	-1.71	-2.8149	4.779964973671563	Moderate	0.1935483870967742	False	True
AI Model: v1 @ 0.4 SMILES: NN=NCNNC=O FDA Approved: False Molecular Formula: C2H7N5O Molecular Weight: 117.11199999999998 DiffDock Confidence: -1.71 GNINA Minimized Affinity: -2.8149 GNINA Scored Affinity: 1.68569 Adjusted Dock Score: 0.6560863636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.779964973671563 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1935483870967742 Overall Score: 0.5714891727910067 Epoxide Ring Present: False PAINS: True logP: -1.4795999999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.13775109220891363 TPSA: 91.87 AMES: 0.9994702339172363 BBB Martins: 0.6721520602703095 Bioavailability Ma: 0.9744308948516845 Carcinogens Lagunin: 0.9793694972991943 ClinTox: 0.06901532983174548 Top Similarities: [ { "cid": 73714754, "canonical_smiles": "C(=NN)(C(=O)NN)N", "iupac_name": "N'-amino-2-hydrazinyl-2-oxoethanimidamide", "tanimoto_similarity": 0.1935483870967742 }, { "cid": 12988677, "canonical_smiles": "C(=NNC(=O)N)(N)N", "iupac_name": "(diaminomethylideneamino)urea", "tanimoto_similarity": 0.13333333333333333 }, { "cid": 3015431, "canonical_smiles": "C(=NC(=O)NN)(N)N", "iupac_name": "1-amino-3-(diaminomethylidene)urea", "tanimoto_similarity": 0.125 } ]
72	C5H13N3O	-1.04	-2.70312	4.312146462760301	Moderate	0.0	False	False
AI Model: v2 @ 0.1 SMILES: NNNCC(CC)C=O FDA Approved: False Molecular Formula: C5H13N3O Molecular Weight: 131.179 DiffDock Confidence: -1.04 GNINA Minimized Affinity: -2.70312 GNINA Scored Affinity: -1.55405 Adjusted Dock Score: 0.6845054545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.312146462760301 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5713252907265388 Epoxide Ring Present: False PAINS: False logP: -0.8206000000000004 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.25892246770683847 TPSA: 67.15 AMES: 0.9755792260169983 BBB Martins: 0.4590050667524338 Bioavailability Ma: 0.9737616300582885 Carcinogens Lagunin: 0.993714427947998 ClinTox: 0.27476069778203965 Top Similarities: []
73	C8H18N2O	-2.1	-2.77566	2.8752921477116207	Easy	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CCCCNNCCCC=O FDA Approved: False Molecular Formula: C8H18N2O Molecular Weight: 158.24499999999998 DiffDock Confidence: -2.1 GNINA Minimized Affinity: -2.77566 GNINA Scored Affinity: 6.46981 Adjusted Dock Score: 0.6348027272727272 Good Docking Quality: False Synthesis Accessibility Score: 2.8752921477116207 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5709486138892368 Epoxide Ring Present: False PAINS: False logP: 0.8597999999999998 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3125796897857917 TPSA: 41.129999999999995 AMES: 0.9134126782417298 BBB Martins: 0.6677977025508881 Bioavailability Ma: 0.8767596006393432 Carcinogens Lagunin: 0.9690254926681519 ClinTox: 0.19098615944385527 Top Similarities: []
74	C12H20O2-	-1.37	-3.50723	4.921082490757906	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: C1CCCCCC[C@H1]2[C@@H1]C(C[O-1])C21O FDA Approved: False Molecular Formula: C12H20O2- Molecular Weight: 196.29 DiffDock Confidence: -1.37 GNINA Minimized Affinity: -3.50723 GNINA Scored Affinity: -2.26291 Adjusted Dock Score: 0.704555909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.921082490757906 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5708261744478041 Epoxide Ring Present: False PAINS: False logP: 1.2723900000000001 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.6860847309047283 TPSA: 43.29 AMES: 0.06499277912080288 BBB Martins: 0.9358288764953613 Bioavailability Ma: 0.9283893346786499 Carcinogens Lagunin: 0.14973156452178954 ClinTox: 0.009798987861722707 Top Similarities: []
75	C6H14N4O2S	-1.05	-2.38489	4.3993412053102805	Moderate	0.07272727272727272	False	False
AI Model: v1 @ 1.0 SMILES: N=1N(N)NCOCOC=1CCCS FDA Approved: False Molecular Formula: C6H14N4O2S Molecular Weight: 206.271 DiffDock Confidence: -1.05 GNINA Minimized Affinity: -2.38489 GNINA Scored Affinity: -1.6306 Adjusted Dock Score: 0.6695404545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.3993412053102805 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07272727272727272 Overall Score: 0.5705694706900746 Epoxide Ring Present: False PAINS: False logP: -0.3479999999999998 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.4347660414043262 TPSA: 72.11 AMES: 0.9899026274681091 BBB Martins: 0.6319205552339554 Bioavailability Ma: 0.959335196018219 Carcinogens Lagunin: 0.7093995630741119 ClinTox: 0.12602295093238353 Top Similarities: [ { "cid": 87452951, "canonical_smiles": "C(CN=C(N)N)NC(CS)C(=O)O", "iupac_name": "(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid", "tanimoto_similarity": 0.07272727272727272 }, { "cid": 10798324, "canonical_smiles": "C(CC(C(=O)O)N)CNC(=S)NN", "iupac_name": "(2S)-2-amino-5-(aminocarbamothioylamino)pentanoic acid", "tanimoto_similarity": 0.05357142857142857 }, { "cid": 80513, "canonical_smiles": "C(CSCCC(=O)NN)C(=O)NN", "iupac_name": "3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanehydrazide", "tanimoto_similarity": 0.041666666666666664 } ]
76	C12H23O	-2.52	-3.39342	3.105379530228607	Easy	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(CC)[C@H1]CC(CCCC)=O FDA Approved: False Molecular Formula: C12H23O Molecular Weight: 183.31499999999997 DiffDock Confidence: -2.52 GNINA Minimized Affinity: -3.39342 GNINA Scored Affinity: -1.00637 Adjusted Dock Score: 0.6418827272727272 Good Docking Quality: False Synthesis Accessibility Score: 3.105379530228607 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5704375609444148 Epoxide Ring Present: False PAINS: False logP: 3.776290000000003 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.5594668912825702 TPSA: 17.07 AMES: 0.012884325766935944 BBB Martins: 0.9790836691856384 Bioavailability Ma: 0.8700414061546325 Carcinogens Lagunin: 0.5404581785202026 ClinTox: 0.024996583815664053 Top Similarities: []
77	C10H23N3	-1.63	-3.44005	4.494113144594796	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NN(C)NCCC1C[C@@H1]1C(C)CC FDA Approved: False Molecular Formula: C10H23N3 Molecular Weight: 185.31499999999997 DiffDock Confidence: -1.63 GNINA Minimized Affinity: -3.44005 GNINA Scored Affinity: -1.41696 Adjusted Dock Score: 0.6885022727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.494113144594796 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.569879518503954 Epoxide Ring Present: False PAINS: False logP: 1.3687999999999994 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4848936736402028 TPSA: 41.29 AMES: 0.6660172760486602 BBB Martins: 0.9565323829650879 Bioavailability Ma: 0.9801827430725097 Carcinogens Lagunin: 0.8668554663658142 ClinTox: 0.3222568975761533 Top Similarities: []
78	C7H15N3O2	-1.86	-3.39022	4.1115334660740945	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NC(N)NCOCC1C(C)=C1O FDA Approved: False Molecular Formula: C7H15N3O2 Molecular Weight: 173.21599999999998 DiffDock Confidence: -1.86 GNINA Minimized Affinity: -3.39022 GNINA Scored Affinity: -1.18253 Adjusted Dock Score: 0.6747372727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.1115334660740945 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5694340391377474 Epoxide Ring Present: False PAINS: False logP: -0.7871000000000006 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.32284518260727246 TPSA: 93.53 AMES: 0.8384530305862427 BBB Martins: 0.24660524278879165 Bioavailability Ma: 0.9280577421188354 Carcinogens Lagunin: 0.5998426795005798 ClinTox: 0.054330520797520876 Top Similarities: []
79	C10H19N3O2	-1.87	-3.8267	4.704888627215007	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CC1CC[C@H1]1C=C(O)CCC=O FDA Approved: False Molecular Formula: C10H19N3O2 Molecular Weight: 213.28099999999995 DiffDock Confidence: -1.87 GNINA Minimized Affinity: -3.8267 GNINA Scored Affinity: 3.29131 Adjusted Dock Score: 0.6940772727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.704888627215007 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5688193688901716 Epoxide Ring Present: False PAINS: False logP: 0.4829999999999996 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.258199282335194 TPSA: 92.58000000000001 AMES: 0.6978155553340912 BBB Martins: 0.35767210423946383 Bioavailability Ma: 0.8849313378334045 Carcinogens Lagunin: 0.7241814494132995 ClinTox: 0.17758274003863334 Top Similarities: []
80	C12H23O	-2.8	-3.3468	2.7077154256845013	Easy	0.0	False	False
AI Model: v3 @ 0.1 SMILES: CCCCCCC[C@H1]CCCC=O FDA Approved: False Molecular Formula: C12H23O Molecular Weight: 183.31499999999997 DiffDock Confidence: -2.8 GNINA Minimized Affinity: -3.3468 GNINA Scored Affinity: 8.65009 Adjusted Dock Score: 0.6257636363636363 Good Docking Quality: False Synthesis Accessibility Score: 2.7077154256845013 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5687971319544858 Epoxide Ring Present: False PAINS: False logP: 3.920390000000003 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.37039095310830844 TPSA: 17.07 AMES: 0.019653868023306133 BBB Martins: 0.9570317983627319 Bioavailability Ma: 0.599535021185875 Carcinogens Lagunin: 0.7636478066444397 ClinTox: 0.004409451549872756 Top Similarities: []
81	C3H7N5O	-1.48	-2.80106	5.184106161071711	Moderate	0.1875	False	True
AI Model: v2 @ 1.0 SMILES: NNN=NC=NCC=O FDA Approved: False Molecular Formula: C3H7N5O Molecular Weight: 129.123 DiffDock Confidence: -1.48 GNINA Minimized Affinity: -2.80106 GNINA Scored Affinity: -1.22116 Adjusted Dock Score: 0.6669572727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.184106161071711 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1875 Overall Score: 0.5686670903600225 Epoxide Ring Present: False PAINS: True logP: -0.9559000000000002 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.12781624157053628 TPSA: 92.19999999999999 AMES: 0.9990223050117493 BBB Martins: 0.5055458068847656 Bioavailability Ma: 0.9699689149856567 Carcinogens Lagunin: 0.9570838570594787 ClinTox: 0.09158149706199765 Top Similarities: [ { "cid": 12219219, "canonical_smiles": "C(=O)N=C(N)N=C(N)N", "iupac_name": "N-[amino-(diaminomethylideneamino)methylidene]formamide", "tanimoto_similarity": 0.1875 }, { "cid": 21656335, "canonical_smiles": "C(CN=[N+]=[N-])C(=O)NN", "iupac_name": "3-azidopropanehydrazide", "tanimoto_similarity": 0.16216216216216217 }, { "cid": 10176284, "canonical_smiles": "C1C(=O)N(C(=N)N1N)N", "iupac_name": "1,3-diamino-2-iminoimidazolidin-4-one", "tanimoto_similarity": 0.05128205128205128 } ]
82	C12H20N2O2	-2.32	-4.12067	4.450177904960172	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NC(N)(C1)CC2[C@H1]1C2=C(O)C(=O)CCCC FDA Approved: False Molecular Formula: C12H20N2O2 Molecular Weight: 224.30399999999995 DiffDock Confidence: -2.32 GNINA Minimized Affinity: -4.12067 GNINA Scored Affinity: -1.74002 Adjusted Dock Score: 0.6849395454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.450177904960172 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5685400844352285 Epoxide Ring Present: False PAINS: False logP: 1.2112999999999994 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3802069296354156 TPSA: 89.34 AMES: 0.14383524060249328 BBB Martins: 0.7818265080451965 Bioavailability Ma: 0.7713793516159058 Carcinogens Lagunin: 0.10024243164807559 ClinTox: 0.04851772477850318 Top Similarities: []
83	C11H27N11O4	-2.19	-4.77289	5.507915512565971	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: C1CC=NN(CNCNNNN1CO)CNCN(N)CONC(C=O)=O FDA Approved: False Molecular Formula: C11H27N11O4 Molecular Weight: 377.41000000000014 DiffDock Confidence: -2.19 GNINA Minimized Affinity: -4.77289 GNINA Scored Affinity: -1.2404 Adjusted Dock Score: 0.7210859090909092 Good Docking Quality: False Synthesis Accessibility Score: 5.507915512565971 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5685299406298472 Epoxide Ring Present: False PAINS: False logP: -5.167400000000001 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.06275302193476888 TPSA: 183.87999999999997 AMES: 0.9983276009559632 BBB Martins: 0.18079801499843598 Bioavailability Ma: 0.8146577119827271 Carcinogens Lagunin: 0.8781031608581543 ClinTox: 0.274325792491436 Top Similarities: []
84	C3H2O2	-0.95	-1.70692	4.753827198856412	Moderate	0.2222222222222222	False	False
AI Model: v3 @ 1.0 SMILES: C#COC=O FDA Approved: False Molecular Formula: C3H2O2 Molecular Weight: 70.047 DiffDock Confidence: -0.95 GNINA Minimized Affinity: -1.70692 GNINA Scored Affinity: -1.03935 Adjusted Dock Score: 0.6437236363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.753827198856412 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.2222222222222222 Overall Score: 0.5683353147728878 Epoxide Ring Present: False PAINS: False logP: -0.2499 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.31387876492486433 TPSA: 26.3 AMES: 0.3851964883506298 BBB Martins: 0.936921226978302 Bioavailability Ma: 0.7348773598670959 Carcinogens Lagunin: 0.21330976728349924 ClinTox: 0.09688976109027862 Top Similarities: [ { "cid": 10110, "canonical_smiles": "C#CC(=O)O", "iupac_name": "prop-2-ynoic acid", "tanimoto_similarity": 0.2222222222222222 }, { "cid": 14931171, "canonical_smiles": "C(=C=O)C=O", "iupac_name": null, "tanimoto_similarity": 0.21052631578947367 }, { "cid": 17951716, "canonical_smiles": "C1=C(O1)C=O", "iupac_name": "oxirene-2-carbaldehyde", "tanimoto_similarity": 0.13636363636363635 } ]
85	C10H20N2O	-2.06	-3.66804	4.2401420456936965	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NC(N)(O1)CC[C@H1](CCCC2C)C21 FDA Approved: False Molecular Formula: C10H20N2O Molecular Weight: 184.283 DiffDock Confidence: -2.06 GNINA Minimized Affinity: -3.66804 GNINA Scored Affinity: -1.95385 Adjusted Dock Score: 0.6773654545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.2401420456936965 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5682843888835745 Epoxide Ring Present: False PAINS: False logP: 1.172799999999999 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5555274203885648 TPSA: 61.269999999999996 AMES: 0.3423545718193054 BBB Martins: 0.9713386416435241 Bioavailability Ma: 0.9647019863128662 Carcinogens Lagunin: 0.0840696457773447 ClinTox: 0.04422218706458807 Top Similarities: []
86	C7H12N4O2	-0.76	-3.61869	6.0778224529691744	Difficult	0.0	False	False
AI Model: v3 @ 1.0 SMILES: N1COC=NCN[C@H1](C2)C1N2C=O FDA Approved: False Molecular Formula: C7H12N4O2 Molecular Weight: 184.199 DiffDock Confidence: -0.76 GNINA Minimized Affinity: -3.61869 GNINA Scored Affinity: -0.68624 Adjusted Dock Score: 0.7401222727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.0778224529691744 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5682389783178567 Epoxide Ring Present: False PAINS: False logP: -1.6941999999999984 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4769636651057496 TPSA: 65.96000000000001 AMES: 0.7570134282112122 BBB Martins: 0.5840846478939057 Bioavailability Ma: 0.8925961852073669 Carcinogens Lagunin: 0.060543502774089576 ClinTox: 0.050723698711954056 Top Similarities: []
87	C5H11N3O	-1.02	-1.93938	4.394493237994787	Moderate	0.13513513513513514	False	False
AI Model: v2 @ 0.4 SMILES: NCNCC=NCC=O FDA Approved: False Molecular Formula: C5H11N3O Molecular Weight: 129.16299999999998 DiffDock Confidence: -1.02 GNINA Minimized Affinity: -1.93938 GNINA Scored Affinity: 0.745 Adjusted Dock Score: 0.65079 Good Docking Quality: False Synthesis Accessibility Score: 4.394493237994787 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13513513513513514 Overall Score: 0.5678505872037195 Epoxide Ring Present: False PAINS: False logP: -1.2380999999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.21107806665088402 TPSA: 67.47999999999999 AMES: 0.9408601284027099 BBB Martins: 0.5426736563444138 Bioavailability Ma: 0.8717030882835388 Carcinogens Lagunin: 0.8599471926689148 ClinTox: 0.05061282534152269 Top Similarities: [ { "cid": 5324285, "canonical_smiles": "CCC(=NNC(=O)N)C", "iupac_name": "[(Z)-butan-2-ylideneamino]urea", "tanimoto_similarity": 0.13513513513513514 }, { "cid": 80480, "canonical_smiles": "C1CN(C(=O)N1)CCN", "iupac_name": "1-(2-aminoethyl)imidazolidin-2-one", "tanimoto_similarity": 0.10256410256410256 }, { "cid": 68911124, "canonical_smiles": "C1CC(NNC1)C(=O)N", "iupac_name": "diazinane-3-carboxamide", "tanimoto_similarity": 0.10256410256410256 } ]
88	C5H11N3O	-1.26	-3.11921	4.708804155067992	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNN=CC(CC)C=O FDA Approved: False Molecular Formula: C5H11N3O Molecular Weight: 129.16299999999998 DiffDock Confidence: -1.26 GNINA Minimized Affinity: -3.11921 GNINA Scored Affinity: -2.21374 Adjusted Dock Score: 0.6924186363636362 Good Docking Quality: False Synthesis Accessibility Score: 4.708804155067992 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5676542435237415 Epoxide Ring Present: False PAINS: False logP: -0.33940000000000015 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.23602600133296944 TPSA: 67.47999999999999 AMES: 0.9842646956443787 BBB Martins: 0.5616683781147003 Bioavailability Ma: 0.9545960664749146 Carcinogens Lagunin: 0.979154622554779 ClinTox: 0.1940920814871788 Top Similarities: []
89	C9H22N4O3+	-2.46	-3.39715	4.499020777036922	Moderate	0.17307692307692307	False	False
AI Model: v3 @ 0.7 SMILES: CCCCCCNN[N+1]=CCC(N)OOO FDA Approved: False Molecular Formula: C9H22N4O3+ Molecular Weight: 234.29999999999998 DiffDock Confidence: -2.46 GNINA Minimized Affinity: -3.39715 GNINA Scored Affinity: -0.54315 Adjusted Dock Score: 0.6450522727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.499020777036922 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17307692307692307 Overall Score: 0.5674894984667785 Epoxide Ring Present: False PAINS: False logP: 0.07860000000000161 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1326603889604394 TPSA: 102.87 AMES: 0.9839391469955444 BBB Martins: 0.548034417629242 Bioavailability Ma: 0.9260010480880737 Carcinogens Lagunin: 0.9836243391036987 ClinTox: 0.3236160561442375 Top Similarities: [ { "cid": 9495, "canonical_smiles": "CCCCN(CCCC)C(=N)N.[N+](=O)(O)[O-]", "iupac_name": "1,1-dibutylguanidine;nitric acid", "tanimoto_similarity": 0.17307692307692307 }, { "cid": 86271700, "canonical_smiles": "CC(CC(=O)O)O.C(CCN=C(N)N)CN", "iupac_name": "2-(4-aminobutyl)guanidine;3-hydroxybutanoic acid", "tanimoto_similarity": 0.11864406779661017 }, { "cid": 9484, "canonical_smiles": "CC(C)CN(CC(C)C)C(=N)N.[N+](=O)(O)[O-]", "iupac_name": "1,1-bis(2-methylpropyl)guanidine;nitric acid", "tanimoto_similarity": 0.09090909090909091 } ]
90	C12H25N6O4	-1.95	-4.36107	6.068723989586088	Difficult	0.10465116279069768	False	False
AI Model: v2 @ 0.1 SMILES: NNNCC(CC)C[NH1]C1N[C@@H1]1OO[C@H1]2[C@H1]CC[C@@H1](O2)N=O FDA Approved: False Molecular Formula: C12H25N6O4 Molecular Weight: 317.3700000000001 DiffDock Confidence: -1.95 GNINA Minimized Affinity: -4.36107 GNINA Scored Affinity: -2.42072 Adjusted Dock Score: 0.7143668181818181 Good Docking Quality: False Synthesis Accessibility Score: 6.068723989586088 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.10465116279069768 Overall Score: 0.5673977953570957 Epoxide Ring Present: False PAINS: False logP: -0.7930099999999964 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1088631818962485 TPSA: 141.17000000000002 AMES: 0.9995747804641724 BBB Martins: 0.43081607222557067 Bioavailability Ma: 0.9848073482513428 Carcinogens Lagunin: 0.9794808268547058 ClinTox: 0.6747929990291596 Top Similarities: [ { "cid": 102515505, "canonical_smiles": "C1C(N=C(N1C(=O)N)N)CC(CCCC(C(C(=O)[O-])[NH3+])[NH3+])O", "iupac_name": "(2S,3S,7R)-8-(2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-2,3-bis(azaniumyl)-7-hydroxyoctanoate", "tanimoto_similarity": 0.10465116279069768 } ]
91	C12H24N6O3	-1.13	-3.84315	5.875832179853305	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: N1NN=CCCCCCO[NH1]NCO[C@@H1]C[C@H1]2[C@H1]CON21 FDA Approved: False Molecular Formula: C12H24N6O3 Molecular Weight: 300.3630000000001 DiffDock Confidence: -1.13 GNINA Minimized Affinity: -3.84315 GNINA Scored Affinity: 1.46796 Adjusted Dock Score: 0.731825 Good Docking Quality: False Synthesis Accessibility Score: 5.875832179853305 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5673344237810376 Epoxide Ring Present: False PAINS: False logP: -0.07271999999999879 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.4940213784454858 TPSA: 91.41000000000001 AMES: 0.9903035879135131 BBB Martins: 0.27950598299503326 Bioavailability Ma: 0.9891473174095153 Carcinogens Lagunin: 0.7291139245033265 ClinTox: 0.4968964412808418 Top Similarities: []
92	C3H6N4O2	-0.73	-2.87888	5.19128123199107	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNN=C1N(CC=O)O1 FDA Approved: False Molecular Formula: C3H6N4O2 Molecular Weight: 130.107 DiffDock Confidence: -0.73 GNINA Minimized Affinity: -2.87888 GNINA Scored Affinity: -1.68943 Adjusted Dock Score: 0.7079945454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.19128123199107 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5670568716123197 Epoxide Ring Present: False PAINS: False logP: -1.8332000000000002 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2029963814734477 TPSA: 83.02 AMES: 0.9987407088279724 BBB Martins: 0.7676531076431274 Bioavailability Ma: 0.9753846287727356 Carcinogens Lagunin: 0.8718160033226013 ClinTox: 0.21714682830497622 Top Similarities: []
93	C15H31N6O	-2.52	-3.52363	4.204991489054889	Moderate	0.1125	False	False
AI Model: v4 @ 0.7 SMILES: CNC[C@H1]NCNCCCNN=C(CCC)CCC=CN=O FDA Approved: False Molecular Formula: C15H31N6O Molecular Weight: 311.45399999999995 DiffDock Confidence: -2.52 GNINA Minimized Affinity: -3.52363 GNINA Scored Affinity: 14.38635 Adjusted Dock Score: 0.6478013636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.204991489054889 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1125 Overall Score: 0.5667238532735277 Epoxide Ring Present: False PAINS: False logP: 1.7003900000000005 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.11449929069223559 TPSA: 89.91 AMES: 0.9561657190322876 BBB Martins: 0.3687544405460358 Bioavailability Ma: 0.8681213617324829 Carcinogens Lagunin: 0.9581906199455261 ClinTox: 0.2871224403381348 Top Similarities: [ { "cid": 145102039, "canonical_smiles": "CCOCC[NH+](C)CCCNCCNC1=C(C=C(C=N1)N)N", "iupac_name": "3-[2-[(3,5-diaminopyridin-2-yl)amino]ethylamino]propyl-(2-ethoxyethyl)-methylazanium", "tanimoto_similarity": 0.1125 }, { "cid": 143907721, "canonical_smiles": "CC.CCC1=C(N=C(C(=N1)C(=O)NCC[N+](C)(C)C)NC)N", "iupac_name": "2-[[5-amino-6-ethyl-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-trimethylazanium;ethane", "tanimoto_similarity": 0.10810810810810811 } ]
94	C13H23N7O4	-1.67	-4.97591	6.629729913902114	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)NCCC1C[C@H1]1C=C2N3ONN4CCOC4OC=COC23 FDA Approved: False Molecular Formula: C13H23N7O4 Molecular Weight: 341.37200000000007 DiffDock Confidence: -1.67 GNINA Minimized Affinity: -4.97591 GNINA Scored Affinity: -0.94486 Adjusted Dock Score: 0.7563140909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.629729913902114 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5664990498930843 Epoxide Ring Present: False PAINS: False logP: -1.4227999999999963 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 4.0 Lipinski: 3.0 QED: 0.26749634576637765 TPSA: 122.51000000000002 AMES: 0.9936689376831055 BBB Martins: 0.5401867866516114 Bioavailability Ma: 0.9679595828056335 Carcinogens Lagunin: 0.6831675589084625 ClinTox: 0.623540210723877 Top Similarities: []
95	C13H31N2O+	-2.19	-2.6223	3.871937345519613	Easy	0.16666666666666666	False	False
AI Model: v3 @ 0.4 SMILES: CCC(NC)C(C)CCCCCCOC[NH3+1] FDA Approved: False Molecular Formula: C13H31N2O+ Molecular Weight: 231.4039999999999 DiffDock Confidence: -2.19 GNINA Minimized Affinity: -2.6223 GNINA Scored Affinity: 6.36739 Adjusted Dock Score: 0.6233318181818182 Good Docking Quality: False Synthesis Accessibility Score: 3.871937345519613 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.16666666666666666 Overall Score: 0.566344851917746 Epoxide Ring Present: False PAINS: False logP: 1.787 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.42057728704735076 TPSA: 48.9 AMES: 0.009574023634195327 BBB Martins: 0.8747531533241272 Bioavailability Ma: 0.6937186300754548 Carcinogens Lagunin: 0.23176393806934356 ClinTox: 0.0007511984033044428 Top Similarities: [ { "cid": 143839438, "canonical_smiles": "CC.CCC(C)C(=O)NCCC[N+](C)(C)C", "iupac_name": "ethane;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium", "tanimoto_similarity": 0.16666666666666666 }, { "cid": 86665529, "canonical_smiles": "CCCCOCC[N+](C)(C)CCC(C)(C)N", "iupac_name": "(3-amino-3-methylbutyl)-(2-butoxyethyl)-dimethylazanium", "tanimoto_similarity": 0.16 }, { "cid": 58289478, "canonical_smiles": "CC(C[N+](C)(C)CCCCCCN(C)C)O", "iupac_name": "6-(dimethylamino)hexyl-(2-hydroxypropyl)-dimethylazanium", "tanimoto_similarity": 0.12244897959183673 } ]
96	C16H31N6O6	-2.38	-5.37763	6.142276391347708	Difficult	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N1N(N)NCCCCC=C(OCCC(O)NCCC=O)[N+1]CC([O-1])O[C@@H1]CO1 FDA Approved: False Molecular Formula: C16H31N6O6 Molecular Weight: 403.4600000000002 DiffDock Confidence: -2.38 GNINA Minimized Affinity: -5.37763 GNINA Scored Affinity: 10.01046 Adjusted Dock Score: 0.7390740909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.142276391347708 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5661253503942933 Epoxide Ring Present: False PAINS: False logP: -2.4989099999999933 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.1257138863804256 TPSA: 167.49999999999997 AMES: 0.9506017088890075 BBB Martins: 0.05868786689825356 Bioavailability Ma: 0.6785398066043854 Carcinogens Lagunin: 0.5545606791973114 ClinTox: 0.37189142853021623 Top Similarities: []
97	C5H12N2O	-0.94	-2.86238	4.9129069906959915	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1C(N)(C)CC[C@H1]1O FDA Approved: False Molecular Formula: C5H12N2O Molecular Weight: 116.16399999999999 DiffDock Confidence: -0.94 GNINA Minimized Affinity: -2.86238 GNINA Scored Affinity: -1.5828 Adjusted Dock Score: 0.6967445454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.9129069906959915 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5659304658633214 Epoxide Ring Present: False PAINS: False logP: -0.6369000000000007 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3944544195797322 TPSA: 58.28 AMES: 0.15529352792073042 BBB Martins: 0.2292118564248085 Bioavailability Ma: 0.8213265419006348 Carcinogens Lagunin: 0.1664995749015361 ClinTox: 0.016720197547692807 Top Similarities: []
98	C24H47N5O4	-2.2	-3.22036	4.357409703362013	Moderate	0.12	False	False
AI Model: v4 @ 0.4 SMILES: CNCCC=CNCCCCNCC(N(C)OCC=CCCCC[C@@H1]=O)NOCCCC=O FDA Approved: False Molecular Formula: C24H47N5O4 Molecular Weight: 469.67100000000033 DiffDock Confidence: -2.2 GNINA Minimized Affinity: -3.22036 GNINA Scored Affinity: 0.58983 Adjusted Dock Score: 0.6500163636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.357409703362013 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12 Overall Score: 0.5659015318444806 Epoxide Ring Present: False PAINS: False logP: 2.0743000000000023 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.04982054385061629 TPSA: 103.96000000000001 AMES: 0.7990349054336547 BBB Martins: 0.20304433405399322 Bioavailability Ma: 0.47253250181674955 Carcinogens Lagunin: 0.593696802854538 ClinTox: 0.3585108906030655 Top Similarities: [ { "cid": 21498704, "canonical_smiles": "CC(C)C(=O)C(CNCCNCCNCCN)(C(=O)C(C)C)N(C(=O)C(C)C)C(=O)C(C)C", "iupac_name": "N-[4-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-2,6-dimethyl-3,5-dioxoheptan-4-yl]-2-methyl-N-(2-methylpropanoyl)propanamide", "tanimoto_similarity": 0.12 }, { "cid": 67518528, "canonical_smiles": "CCCCC(N(COCCCC)C1=NC(=NC(=N1)N(COCCCC)COCCCC)C)O", "iupac_name": "1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol", "tanimoto_similarity": 0.1111111111111111 }, { "cid": 17849397, "canonical_smiles": "CCCCCCCCCCCCCCCC(=O)NCCN=C(N)N.C1CC(=O)N(C1)C(=O)O", "iupac_name": "N-[2-(diaminomethylideneamino)ethyl]hexadecanamide;2-oxopyrrolidine-1-carboxylic acid", "tanimoto_similarity": 0.07692307692307693 } ]
99	C19H32O4S	-2.45	-3.94382	5.1002340828017605	Moderate	0.1411764705882353	False	False
AI Model: v3 @ 0.4 SMILES: CCC(C)CC(CCCCCCCC1=O)S=COC=C(CC=O)O1 FDA Approved: False Molecular Formula: C19H32O4S Molecular Weight: 356.5280000000001 DiffDock Confidence: -2.45 GNINA Minimized Affinity: -3.94382 GNINA Scored Affinity: -2.36699 Adjusted Dock Score: 0.6704009090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.1002340828017605 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1411764705882353 Overall Score: 0.5658207485461759 Epoxide Ring Present: False PAINS: False logP: 4.750900000000005 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.33415705825335623 TPSA: 52.60000000000001 AMES: 0.12516431733965874 BBB Martins: 0.4081437051296234 Bioavailability Ma: 0.5726616382598877 Carcinogens Lagunin: 0.35987588465213777 ClinTox: 0.043517914786934855 Top Similarities: [ { "cid": 44303523, "canonical_smiles": "CC1=CCC2C(CCCC2(C1CC(CC=C)OS(=O)(=O)O)C)(C)C", "iupac_name": "1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]pent-4-en-2-yl hydrogen sulfate", "tanimoto_similarity": 0.1411764705882353 }, { "cid": 11024715, "canonical_smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCCCCC(C)CO", "iupac_name": "(11-hydroxy-10-methylundecyl) 4-methylbenzenesulfonate", "tanimoto_similarity": 0.12 }, { "cid": 19067593, "canonical_smiles": "CCCCCCCCCCCCC(C1=CC=CC=C1)OS(=O)(=O)O", "iupac_name": "1-phenyltridecyl hydrogen sulfate", "tanimoto_similarity": 0.1111111111111111 } ]
100	C11H26N6O3	-2.23	-3.57427	4.937933036351282	Moderate	0.140625	False	False
AI Model: v4 @ 0.4 SMILES: CNC=NC(CCCNNCNCOCC)OCN=O FDA Approved: False Molecular Formula: C11H26N6O3 Molecular Weight: 290.36800000000005 DiffDock Confidence: -2.23 GNINA Minimized Affinity: -3.57427 GNINA Scored Affinity: 0.99052 Adjusted Dock Score: 0.6646031818181819 Good Docking Quality: False Synthesis Accessibility Score: 4.937933036351282 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.140625 Overall Score: 0.5655761951517898 Epoxide Ring Present: False PAINS: False logP: -0.2837999999999974 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.08196624928324879 TPSA: 108.37 AMES: 0.9940792441368103 BBB Martins: 0.426027899980545 Bioavailability Ma: 0.9656819820404052 Carcinogens Lagunin: 0.9664323091506958 ClinTox: 0.4135542750358582 Top Similarities: [ { "cid": 88723974, "canonical_smiles": "CCCCCC(N=C(N)N)N=C(N)N.CC(C(=O)O)O", "iupac_name": "2-[1-(diaminomethylideneamino)hexyl]guanidine;2-hydroxypropanoic acid", "tanimoto_similarity": 0.140625 }, { "cid": 21534083, "canonical_smiles": "CCCCN(CCCC)C(=NC)N=C(N)N.[N+](=O)(O)[O-]", "iupac_name": "1,1-dibutyl-3-(diaminomethylidene)-2-methylguanidine;nitric acid", "tanimoto_similarity": 0.08571428571428572 }, { "cid": 88621771, "canonical_smiles": "CCC(=NO)N.CC(C)C(=NO)N.C1CC1C(=NO)N", "iupac_name": "N'-hydroxycyclopropanecarboximidamide;N'-hydroxy-2-methylpropanimidamide;N'-hydroxypropanimidamide", "tanimoto_similarity": 0.07462686567164178 } ]
101	C7H15N5O3	-1.29	-2.61031	5.067124204034545	Moderate	0.14516129032258066	False	True
AI Model: v1 @ 0.7 SMILES: NN=NCN(O1)CC[C@H1]1CCNOC=O FDA Approved: False Molecular Formula: C7H15N5O3 Molecular Weight: 217.22899999999998 DiffDock Confidence: -1.29 GNINA Minimized Affinity: -2.61031 GNINA Scored Affinity: -1.58046 Adjusted Dock Score: 0.6677868181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.067124204034545 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14516129032258066 Overall Score: 0.5654550874991345 Epoxide Ring Present: False PAINS: True logP: -0.6566000000000005 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.19293691604459237 TPSA: 101.53999999999999 AMES: 0.9986574649810791 BBB Martins: 0.7091273903846741 Bioavailability Ma: 0.9846170663833618 Carcinogens Lagunin: 0.6392751276493073 ClinTox: 0.3903148829936981 Top Similarities: [ { "cid": 10608798, "canonical_smiles": "C1COCCN1NC(=NCC(=O)O)NN", "iupac_name": "2-[[hydrazinyl-(morpholin-4-ylamino)methylidene]amino]acetic acid", "tanimoto_similarity": 0.14516129032258066 }, { "cid": 192847, "canonical_smiles": "C(CC(C(=O)O)N)CNC(=O)N=C(N)N", "iupac_name": "(2S)-2-amino-5-(diaminomethylidenecarbamoylamino)pentanoic acid", "tanimoto_similarity": 0.0967741935483871 }, { "cid": 493578, "canonical_smiles": "C(CC(C(=O)O)NC(=O)N)CN=C(N)N", "iupac_name": "(2S)-2-(carbamoylamino)-5-(diaminomethylideneamino)pentanoic acid", "tanimoto_similarity": 0.08064516129032258 } ]
102	C10H22N4O3	-2.53	-3.49387	4.546912127676302	Moderate	0.16129032258064516	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)COCC[C@H1](OC)C=C(CN)CC=O FDA Approved: False Molecular Formula: C10H22N4O3 Molecular Weight: 246.31099999999995 DiffDock Confidence: -2.53 GNINA Minimized Affinity: -3.49387 GNINA Scored Affinity: 3.02163 Adjusted Dock Score: 0.6459486363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.546912127676302 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16129032258064516 Overall Score: 0.5652398925195427 Epoxide Ring Present: False PAINS: False logP: -1.1108999999999973 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.111658418862744 TPSA: 116.83000000000001 AMES: 0.923837673664093 BBB Martins: 0.48772382736206055 Bioavailability Ma: 0.9431145310401916 Carcinogens Lagunin: 0.8594626903533935 ClinTox: 0.15749513134360313 Top Similarities: [ { "cid": 11459254, "canonical_smiles": "COCCNC(=NCCCC(C(=O)OC)N)N", "iupac_name": "methyl (2S)-2-amino-5-[[amino-(2-methoxyethylamino)methylidene]amino]pentanoate", "tanimoto_similarity": 0.16129032258064516 }, { "cid": 11357038, "canonical_smiles": "CC(C)OCCNC(=NCCC(C(=O)O)N)N", "iupac_name": "(2S)-2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid", "tanimoto_similarity": 0.140625 }, { "cid": 73659215, "canonical_smiles": "C(CC(C(=O)NCCCC(C(=O)O)N)N)CN", "iupac_name": "(2S)-2-amino-5-[[(2R)-2,5-diaminopentanoyl]amino]pentanoic acid", "tanimoto_similarity": 0.14035087719298245 } ]
103	C6H14N2O	-1.33	-2.60184	4.03254069352953	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NCNCC(CC)C=O FDA Approved: False Molecular Formula: C6H14N2O Molecular Weight: 130.19099999999997 DiffDock Confidence: -1.33 GNINA Minimized Affinity: -2.60184 GNINA Scored Affinity: -1.63088 Adjusted Dock Score: 0.6654018181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.03254069352953 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5651213886286367 Epoxide Ring Present: False PAINS: False logP: -0.2827000000000004 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3972208574070781 TPSA: 55.12 AMES: 0.5659185767173767 BBB Martins: 0.5972264289855957 Bioavailability Ma: 0.9128230690956116 Carcinogens Lagunin: 0.797030222415924 ClinTox: 0.06591869285330176 Top Similarities: []
104	C15H27N3O4	-1.42	-4.61971	6.587320226381022	Difficult	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1C(N)(O2)CC[C@H1]2COCC(O)C(C)CCC=C3CC3NO1 FDA Approved: False Molecular Formula: C15H27N3O4 Molecular Weight: 313.398 DiffDock Confidence: -1.42 GNINA Minimized Affinity: -4.61971 GNINA Scored Affinity: -2.31016 Adjusted Dock Score: 0.7526231818181819 Good Docking Quality: False Synthesis Accessibility Score: 6.587320226381022 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5650423964844622 Epoxide Ring Present: False PAINS: False logP: 0.3097999999999997 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.4778054530683562 TPSA: 98.00000000000001 AMES: 0.9070821523666381 BBB Martins: 0.5149093210697174 Bioavailability Ma: 0.9461718320846557 Carcinogens Lagunin: 0.12807525247335433 ClinTox: 0.29450400173664093 Top Similarities: []
105	C11H20O	-1.84	-2.5449	3.2156508823271963	Easy	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(C)CCCC=C(C)C=O FDA Approved: False Molecular Formula: C11H20O Molecular Weight: 168.28 DiffDock Confidence: -1.84 GNINA Minimized Affinity: -2.5449 GNINA Scored Affinity: -1.00433 Adjusted Dock Score: 0.6373136363636364 Good Docking Quality: False Synthesis Accessibility Score: 3.2156508823271963 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.565017177362426 Epoxide Ring Present: False PAINS: False logP: 3.3480000000000025 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.3375123507754652 TPSA: 17.07 AMES: 0.02516802903264761 BBB Martins: 0.9894478678703308 Bioavailability Ma: 0.6799083769321441 Carcinogens Lagunin: 0.5917503416538239 ClinTox: 0.005199172673746944 Top Similarities: []
106	C5H16N5+	-1.04	-2.57953	5.405680129902564	Moderate	0.14285714285714285	False	False
AI Model: v1 @ 1.0 SMILES: NC(C)NCNCN[C@H1]=[NH2+1] FDA Approved: False Molecular Formula: C5H16N5+ Molecular Weight: 146.21800000000002 DiffDock Confidence: -1.04 GNINA Minimized Affinity: -2.57953 GNINA Scored Affinity: -1.34731 Adjusted Dock Score: 0.6788877272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.405680129902564 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14285714285714285 Overall Score: 0.5648015912691206 Epoxide Ring Present: False PAINS: False logP: -3.2376999999999985 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.11790977215842276 TPSA: 87.7 AMES: 0.9375983595848083 BBB Martins: 0.3919152975082397 Bioavailability Ma: 0.8123384714126587 Carcinogens Lagunin: 0.8473858594894409 ClinTox: 0.0075255231606661255 Top Similarities: [ { "cid": 58831446, "canonical_smiles": "CN(C)NC(=[NH+]N(C)C)N", "iupac_name": "(Z)-[amino-(2,2-dimethylhydrazinyl)methylidene]-(dimethylamino)azanium", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 164057799, "canonical_smiles": "CCCN[N+]1(NCCN1)N", "iupac_name": "2-N'-propyltriazolidin-2-ium-2,2-diamine", "tanimoto_similarity": 0.10256410256410256 }, { "cid": 22977233, "canonical_smiles": "C[NH2+]CCNC(=NC)NN", "iupac_name": "2-[(N-amino-N'-methylcarbamimidoyl)amino]ethyl-methylazanium", "tanimoto_similarity": 0.09523809523809523 } ]
107	C12H30N10O2	-2.45	-3.88027	4.825985648665033	Moderate	0.10606060606060606	False	False
AI Model: v4 @ 0.4 SMILES: CNCCN=CNNNCNNCC(NNCC=O)CNC(C)=O FDA Approved: False Molecular Formula: C12H30N10O2 Molecular Weight: 346.4400000000001 DiffDock Confidence: -2.45 GNINA Minimized Affinity: -3.88027 GNINA Scored Affinity: 2.67722 Adjusted Dock Score: 0.6675122727272726 Good Docking Quality: False Synthesis Accessibility Score: 4.825985648665033 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10606060606060606 Overall Score: 0.5647701648781507 Epoxide Ring Present: False PAINS: False logP: -4.317599999999998 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 9.0 Lipinski: 3.0 QED: 0.03152724750248864 TPSA: 154.77 AMES: 0.9704591631889343 BBB Martins: 0.177279469370842 Bioavailability Ma: 0.8470395803451538 Carcinogens Lagunin: 0.8960065841674805 ClinTox: 0.0876537405885756 Top Similarities: [ { "cid": 160741274, "canonical_smiles": "CCCC(=O)O.CN(C)C(=N)N=C(N)N.CN(C)C(=N)N=C(N)N", "iupac_name": "butanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine", "tanimoto_similarity": 0.10606060606060606 }, { "cid": 91666475, "canonical_smiles": "C1CC(CCC1OC2NC(NC(N2)N)N)OC3NC(NC(N3)N)N", "iupac_name": "(2R,4S)-6-[4-[[(4R,6S)-4,6-diamino-1,3,5-triazinan-2-yl]oxy]cyclohexyl]oxy-1,3,5-triazinane-2,4-diamine", "tanimoto_similarity": 0.0 } ]
108	C14H26N4O4	-2.44	-4.53206	6.070066620945007	Difficult	0.15853658536585366	True	False
AI Model: v2 @ 0.1 SMILES: NNC1CC(CC)C[NH1]CN[C@@H1][C@@H1]1OC[C@H1]C2O[C@@H1]2OC=O FDA Approved: False Molecular Formula: C14H26N4O4 Molecular Weight: 314.3860000000001 DiffDock Confidence: -2.44 GNINA Minimized Affinity: -4.53206 GNINA Scored Affinity: -2.01247 Adjusted Dock Score: 0.6976390909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.070066620945007 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.15853658536585366 Overall Score: 0.5645777497636759 Epoxide Ring Present: True PAINS: False logP: -0.9659199999999961 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.1961064203954394 TPSA: 110.17000000000002 AMES: 0.9745471000671386 BBB Martins: 0.34285845831036565 Bioavailability Ma: 0.9375424146652221 Carcinogens Lagunin: 0.6237922728061676 ClinTox: 0.6720024585723877 Top Similarities: [ { "cid": 505894, "canonical_smiles": "CCN(C(C)C)C(=O)N1CC(C(C1CNC(=O)C)N)C(=O)O", "iupac_name": "(3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid", "tanimoto_similarity": 0.15853658536585366 }, { "cid": 10267656, "canonical_smiles": "CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C1CCCN1", "iupac_name": "(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid", "tanimoto_similarity": 0.12790697674418605 }, { "cid": 71721600, "canonical_smiles": "CC(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O)N", "iupac_name": "(2S)-6-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid", "tanimoto_similarity": 0.11494252873563218 } ]
109	C10H21NO4+	-1.53	-3.10128	4.429014426121024	Moderate	0.0	False	False
AI Model: v3 @ 0.1 SMILES: CCC(C)C[C@H1]CC(=O)OCCOO[NH3+1] FDA Approved: False Molecular Formula: C10H21NO4+ Molecular Weight: 219.28099999999995 DiffDock Confidence: -1.53 GNINA Minimized Affinity: -3.10128 GNINA Scored Affinity: -1.07693 Adjusted Dock Score: 0.6781036363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.429014426121024 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5645670430558964 Epoxide Ring Present: False PAINS: False logP: 0.6652899999999997 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2675402172931507 TPSA: 72.4 AMES: 0.1903725303709507 BBB Martins: 0.7067614018917083 Bioavailability Ma: 0.7361237049102783 Carcinogens Lagunin: 0.48130847215652467 ClinTox: 0.0018639973888639361 Top Similarities: []
110	C11H25N2O3+	-1.56	-2.61305	4.9206283521873635	Moderate	0.17543859649122806	False	False
AI Model: v3 @ 0.7 SMILES: CCC(N)CC(C)(CCC=O)CCOO[NH3+1] FDA Approved: False Molecular Formula: C11H25N2O3+ Molecular Weight: 233.33199999999997 DiffDock Confidence: -1.56 GNINA Minimized Affinity: -2.61305 GNINA Scored Affinity: -1.6385 Adjusted Dock Score: 0.6544113636363635 Good Docking Quality: False Synthesis Accessibility Score: 4.9206283521873635 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.17543859649122806 Overall Score: 0.564558101344268 Epoxide Ring Present: False PAINS: False logP: 0.5944000000000009 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.25006851049458517 TPSA: 89.19000000000001 AMES: 0.2110993504524231 BBB Martins: 0.5142516016960144 Bioavailability Ma: 0.7406567990779876 Carcinogens Lagunin: 0.5204301714897156 ClinTox: 0.0042356020770967 Top Similarities: [ { "cid": 57988432, "canonical_smiles": "CC(=O)NCC[N+](C)(C)CC(COC)OC", "iupac_name": "2-acetamidoethyl-(2,3-dimethoxypropyl)-dimethylazanium", "tanimoto_similarity": 0.17543859649122806 }, { "cid": 21040770, "canonical_smiles": "CC(=O)NCCC[N+](C)(C)CC(COC)O", "iupac_name": "3-acetamidopropyl-(2-hydroxy-3-methoxypropyl)-dimethylazanium", "tanimoto_similarity": 0.15517241379310345 }, { "cid": 58468438, "canonical_smiles": "C(CC=CC(CN)O)CC(CC(C[NH3+])O)O", "iupac_name": "[(E)-11-amino-2,4,10-trihydroxyundec-8-enyl]azanium", "tanimoto_similarity": 0.1206896551724138 } ]
111	C9H18O	-1.79	-2.62599	3.446397881381854	Easy	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(CCC)(C)CC=O FDA Approved: False Molecular Formula: C9H18O Molecular Weight: 142.242 DiffDock Confidence: -1.79 GNINA Minimized Affinity: -2.62599 GNINA Scored Affinity: 0.98152 Adjusted Dock Score: 0.6434995454545455 Good Docking Quality: False Synthesis Accessibility Score: 3.446397881381854 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5639103071814133 Epoxide Ring Present: False PAINS: False logP: 2.791800000000001 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.5393357693386963 TPSA: 17.07 AMES: 0.00650733633665368 BBB Martins: 0.9940165758132935 Bioavailability Ma: 0.770077896118164 Carcinogens Lagunin: 0.559646087884903 ClinTox: 0.0037495997676160187 Top Similarities: []
112	C16H24N6OS	-1.94	-5.19384	6.650847511253589	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: N=1N2N=NN(CC)C3(N)[C@@H1][C@@H1]=C[C@H1][C@H1]CC[C@@H1]C3SCOCC2C=1 FDA Approved: False Molecular Formula: C16H24N6OS Molecular Weight: 348.4760000000001 DiffDock Confidence: -1.94 GNINA Minimized Affinity: -5.19384 GNINA Scored Affinity: 17.01226 Adjusted Dock Score: 0.7527200000000001 Good Docking Quality: False Synthesis Accessibility Score: 6.650847511253589 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5636936108610314 Epoxide Ring Present: False PAINS: False logP: 2.17216 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.7855670032101608 TPSA: 78.81 AMES: 0.9068906784057618 BBB Martins: 0.85847407579422 Bioavailability Ma: 0.962222957611084 Carcinogens Lagunin: 0.27529869973659515 ClinTox: 0.259255388379097 Top Similarities: []
113	C9H17N7O3	-2.65	-4.84274	5.955660177087391	Moderate	0.11842105263157894	False	False
AI Model: v4 @ 1.0 SMILES: CNC1NN=C(N)CNN(C=N)CC1(O)C(=O)C=O FDA Approved: False Molecular Formula: C9H17N7O3 Molecular Weight: 271.28100000000006 DiffDock Confidence: -2.65 GNINA Minimized Affinity: -4.84274 GNINA Scored Affinity: 0.57965 Adjusted Dock Score: 0.7012609090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.955660177087391 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11842105263157894 Overall Score: 0.5634569670907746 Epoxide Ring Present: False PAINS: False logP: -3.679929999999997 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.13206219876834693 TPSA: 155.93 AMES: 0.9671720862388611 BBB Martins: 0.09764910154044629 Bioavailability Ma: 0.9065601587295532 Carcinogens Lagunin: 0.6963502764701843 ClinTox: 0.2461732655763626 Top Similarities: [ { "cid": 90031998, "canonical_smiles": "CCN(C(=O)NC1=NNN=N1)NC(=O)OC(C)(C)C", "iupac_name": "tert-butyl N-[ethyl(2H-tetrazol-5-ylcarbamoyl)amino]carbamate", "tanimoto_similarity": 0.11842105263157894 }, { "cid": 70469619, "canonical_smiles": "C1=NC2=C(N=C(N=C2N1COC(CO)CO)N)N.N", "iupac_name": "azane;2-[(2,6-diaminopurin-9-yl)methoxy]propane-1,3-diol", "tanimoto_similarity": 0.07792207792207792 }, { "cid": 70469618, "canonical_smiles": "C1=NC2=C(N=C(N=C2N1C(O)OCCCO)N)N.N", "iupac_name": "azane;3-[(2,6-diaminopurin-9-yl)-hydroxymethoxy]propan-1-ol", "tanimoto_similarity": 0.0759493670886076 } ]
114	C10H19N3O2	-1.42	-3.08567	4.619771929278796	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CCCC1=[C@H1]C1C(O)CCC=O FDA Approved: False Molecular Formula: C10H19N3O2 Molecular Weight: 213.28099999999998 DiffDock Confidence: -1.42 GNINA Minimized Affinity: -3.08567 GNINA Scored Affinity: -1.51362 Adjusted Dock Score: 0.6828940909090908 Good Docking Quality: False Synthesis Accessibility Score: 4.619771929278796 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5634417828847136 Epoxide Ring Present: False PAINS: False logP: -0.2878000000000003 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.22293274594939116 TPSA: 92.58000000000001 AMES: 0.8494969487190247 BBB Martins: 0.5011657178401947 Bioavailability Ma: 0.9036791920661926 Carcinogens Lagunin: 0.9203474640846252 ClinTox: 0.21553100943565368 Top Similarities: []
115	C21H48N10O3	-2.18	-3.68265	5.288523502804088	Moderate	0.14606741573033707	False	False
AI Model: v4 @ 0.7 SMILES: CNCCNNNN(O)NNC(N)(CCC)CCCONC(C)CCCCNC#CCCC=O FDA Approved: False Molecular Formula: C21H48N10O3 Molecular Weight: 488.6820000000004 DiffDock Confidence: -2.18 GNINA Minimized Affinity: -3.68265 GNINA Scored Affinity: 0.55017 Adjusted Dock Score: 0.6720295454545455 Good Docking Quality: False Synthesis Accessibility Score: 5.288523502804088 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14606741573033707 Overall Score: 0.5634287946204698 Epoxide Ring Present: False PAINS: False logP: -0.735099999999995 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.0205860389659602 TPSA: 172.03 AMES: 0.9480625033378601 BBB Martins: 0.13045867821201682 Bioavailability Ma: 0.7718478560447692 Carcinogens Lagunin: 0.8091582655906677 ClinTox: 0.5990548312664032 Top Similarities: [ { "cid": 88673519, "canonical_smiles": "CCNC(=O)CCNCCNCCNCCN(CCC(=O)NCC)CCC(=O)NCC(N)(N)N", "iupac_name": "N-ethyl-3-[2-[2-[2-[[3-(ethylamino)-3-oxopropyl]-[3-oxo-3-(2,2,2-triaminoethylamino)propyl]amino]ethylamino]ethylamino]ethylamino]propanamide", "tanimoto_similarity": 0.14606741573033707 }, { "cid": 59827653, "canonical_smiles": "C(CNCCN(CCNCCC(=O)NCCN)CCNCCC(=O)NCCN)C(=O)NCCN", "iupac_name": "N-(2-aminoethyl)-3-[2-[bis[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]ethylamino]propanamide", "tanimoto_similarity": 0.10975609756097561 }, { "cid": 158937427, "canonical_smiles": "[HH].[HH].[HH].[HH].COC(=O)C1=CC(=C(C=C1)NC2=NC(=NC(=N2)N3CCCCC3)N4CCCCC4)O.N.N.N.N", "iupac_name": "azane;methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-hydroxybenzoate;molecular hydrogen", "tanimoto_similarity": 0.0784313725490196 } ]
116	C12H29N7O2	-3.37	-3.80584	3.691820543509092	Easy	0.14285714285714285	False	False
AI Model: v4 @ 0.7 SMILES: CNCCN(NNC=O)CNCCCCCNCCN=O FDA Approved: False Molecular Formula: C12H29N7O2 Molecular Weight: 303.41100000000006 DiffDock Confidence: -3.37 GNINA Minimized Affinity: -3.80584 GNINA Scored Affinity: 7.82531 Adjusted Dock Score: 0.618129090909091 Good Docking Quality: False Synthesis Accessibility Score: 3.691820543509092 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.14285714285714285 Overall Score: 0.5633942462192786 Epoxide Ring Present: False PAINS: False logP: -1.2531999999999954 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.07503489913254724 TPSA: 109.88999999999999 AMES: 0.990342664718628 BBB Martins: 0.42355825304985045 Bioavailability Ma: 0.8655731558799744 Carcinogens Lagunin: 0.9862807512283325 ClinTox: 0.4026536285877228 Top Similarities: [ { "cid": 163393174, "canonical_smiles": "C(CNCCNCCNCCNC(=O)C(CC(=O)N)N)N", "iupac_name": "(2S)-2-amino-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]butanediamide", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 124117077, "canonical_smiles": "C(CNC(=O)C(CN)CN)NCCNC(=O)C(CN)CN", "iupac_name": "3-amino-N-[2-[2-[[3-amino-2-(aminomethyl)propanoyl]amino]ethylamino]ethyl]-2-(aminomethyl)propanamide", "tanimoto_similarity": 0.14 } ]
117	C3H8N4O2	-0.83	-3.03882	5.425706667606628	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNNC1N(CC=O)O1 FDA Approved: False Molecular Formula: C3H8N4O2 Molecular Weight: 132.123 DiffDock Confidence: -0.83 GNINA Minimized Affinity: -3.03882 GNINA Scored Affinity: -1.00657 Adjusted Dock Score: 0.7102645454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.425706667606628 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5633229174875295 Epoxide Ring Present: False PAINS: False logP: -2.315999999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.17234648053096688 TPSA: 82.69 AMES: 0.9997204422950745 BBB Martins: 0.45499341636896135 Bioavailability Ma: 0.9799874901771546 Carcinogens Lagunin: 0.9818276643753052 ClinTox: 0.22692522555589675 Top Similarities: []
118	C5H13N3O	-1.51	-1.77235	3.9133656935295305	Easy	0.17142857142857143	False	False
AI Model: v4 @ 0.7 SMILES: CNCCC(N)NC=O FDA Approved: False Molecular Formula: C5H13N3O Molecular Weight: 131.179 DiffDock Confidence: -1.51 GNINA Minimized Affinity: -1.77235 GNINA Scored Affinity: 7.05312 Adjusted Dock Score: 0.6186977272727273 Good Docking Quality: False Synthesis Accessibility Score: 3.9133656935295305 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.17142857142857143 Overall Score: 0.5631263485853467 Epoxide Ring Present: False PAINS: False logP: -1.3732999999999989 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3182655055084448 TPSA: 67.15 AMES: 0.2263819072395563 BBB Martins: 0.5852077662944793 Bioavailability Ma: 0.9032055497169494 Carcinogens Lagunin: 0.5069180190563202 ClinTox: 0.02722015017643571 Top Similarities: [ { "cid": 22877907, "canonical_smiles": "C(CC(C(=O)N)N)CN", "iupac_name": "(2S)-2,5-diaminopentanamide", "tanimoto_similarity": 0.17142857142857143 }, { "cid": 502, "canonical_smiles": "C(CCNC(=O)N)CN", "iupac_name": "4-aminobutylurea", "tanimoto_similarity": 0.1388888888888889 }, { "cid": 2440513, "canonical_smiles": "CN(C)CCC(=O)NN", "iupac_name": "3-(dimethylamino)propanehydrazide", "tanimoto_similarity": 0.13513513513513514 } ]
119	C11H26NO3+	-2.86	-3.10624	4.078154293256282	Moderate	0.225	False	False
AI Model: v3 @ 0.1 SMILES: CCC(C)CC(C)CCOCCOO[NH3+1] FDA Approved: False Molecular Formula: C11H26NO3+ Molecular Weight: 220.33299999999997 DiffDock Confidence: -2.86 GNINA Minimized Affinity: -3.10624 GNINA Scored Affinity: -0.48366 Adjusted Dock Score: 0.6118290909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.078154293256282 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.225 Overall Score: 0.5630354803518807 Epoxide Ring Present: False PAINS: False logP: 1.5704999999999998 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3452623625532953 TPSA: 55.33 AMES: 0.04769378611817956 BBB Martins: 0.9450106620788574 Bioavailability Ma: 0.8633644223213196 Carcinogens Lagunin: 0.5055073797702789 ClinTox: 0.0003636612331320066 Top Similarities: [ { "cid": 20802425, "canonical_smiles": "CCCOCCOCC[N+](C)(C)CCO", "iupac_name": "2-hydroxyethyl-dimethyl-[2-(2-propoxyethoxy)ethyl]azanium", "tanimoto_similarity": 0.225 }, { "cid": 23119016, "canonical_smiles": "CCC([N+](CC)(C(CC)O)C(CC)O)O", "iupac_name": "ethyl-tris(1-hydroxypropyl)azanium", "tanimoto_similarity": 0.14285714285714285 }, { "cid": 23091890, "canonical_smiles": "CCOC(C)[N+](C)(C)C(C)OC(C)OC", "iupac_name": "1-ethoxyethyl-[1-(1-methoxyethoxy)ethyl]-dimethylazanium", "tanimoto_similarity": 0.13953488372093023 } ]
120	C4H9N3O2	-1.42	-3.26603	4.884499282991243	Moderate	0.0	True	False
AI Model: v2 @ 0.1 SMILES: NNNC1C(CC=O)O1 FDA Approved: False Molecular Formula: C4H9N3O2 Molecular Weight: 131.135 DiffDock Confidence: -1.42 GNINA Minimized Affinity: -3.26603 GNINA Scored Affinity: -1.39907 Adjusted Dock Score: 0.6910922727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.884499282991243 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.562887770984033 Epoxide Ring Present: True PAINS: False logP: -1.7317999999999996 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.18270224905549434 TPSA: 79.68 AMES: 0.9989318013191223 BBB Martins: 0.42578160762786865 Bioavailability Ma: 0.9710239052772522 Carcinogens Lagunin: 0.9792091608047485 ClinTox: 0.3375086158514023 Top Similarities: []
121	C6H13N9O	-1.71	-4.39023	6.51471944342171	Difficult	0.078125	False	True
AI Model: v2 @ 1.0 SMILES: N1N2N=NNCNC[NH1].[NH1][C@@H1]1[C@@H1]2[C@@H1]=NC=O FDA Approved: False Molecular Formula: C6H13N9O Molecular Weight: 227.23200000000003 DiffDock Confidence: -1.71 GNINA Minimized Affinity: -4.39023 GNINA Scored Affinity: -0.915 Adjusted Dock Score: 0.7276922727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.51471944342171 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.078125 Overall Score: 0.5621694063078003 Epoxide Ring Present: False PAINS: True logP: -2.3292999999999973 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.11161534257876496 TPSA: 141.07999999999998 AMES: 0.9968657732009888 BBB Martins: 0.36225349009037017 Bioavailability Ma: 0.9542452216148376 Carcinogens Lagunin: 0.7804806947708129 ClinTox: 0.14586988298688083 Top Similarities: [ { "cid": 170444654, "canonical_smiles": "CN1C(=NN=N1)CN(C(=C(C(=O)N)N)N)N", "iupac_name": "(Z)-2,3-diamino-3-[amino-[(1-methyltetrazol-5-yl)methyl]amino]prop-2-enamide", "tanimoto_similarity": 0.078125 }, { "cid": 54598308, "canonical_smiles": "CC(=NN=C(N)N)C=NN=C(N)N.C(#N)O", "iupac_name": "cyanic acid;2-[(E)-[(1E)-1-(diaminomethylidenehydrazinylidene)propan-2-ylidene]amino]guanidine", "tanimoto_similarity": 0.03389830508474576 }, { "cid": 139677739, "canonical_smiles": "CN1C(=NN=N1)C2=NN=NN2[N+](C)(C)C.[OH-]", "iupac_name": "trimethyl-[5-(1-methyltetrazol-5-yl)tetrazol-1-yl]azanium;hydroxide", "tanimoto_similarity": 0.016666666666666666 } ]
122	C8H18N6O5P-	-1.33	-4.12648	6.2141019552413095	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N12N(N)NC3CCC[C@H1]3O.PC1([N+1]([O-1])OC[C@@H1]O2)N[O-1] FDA Approved: False Molecular Formula: C8H18N6O5P- Molecular Weight: 309.243 DiffDock Confidence: -1.33 GNINA Minimized Affinity: -4.12648 GNINA Scored Affinity: 1.11628 Adjusted Dock Score: 0.7347036363636364 Good Docking Quality: False Synthesis Accessibility Score: 6.2141019552413095 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.561688431297668 Epoxide Ring Present: False PAINS: False logP: -1.9526099999999982 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 4.0 Lipinski: 3.0 QED: 0.19970287188836763 TPSA: 147.27 AMES: 0.9552143096923829 BBB Martins: 0.0949630131945014 Bioavailability Ma: 0.9701113343238831 Carcinogens Lagunin: 0.5604366846382618 ClinTox: 0.172157098678872 Top Similarities: []
123	C12H22NO4	-2.13	-2.52238	4.187568314967272	Moderate	0.18867924528301888	False	False
AI Model: v3 @ 0.4 SMILES: CCC(OC)[C@H1]C(=O)CCOCN(CC)C=O FDA Approved: False Molecular Formula: C12H22NO4 Molecular Weight: 244.31099999999992 DiffDock Confidence: -2.13 GNINA Minimized Affinity: -2.52238 GNINA Scored Affinity: -0.8367 Adjusted Dock Score: 0.6217900000000001 Good Docking Quality: False Synthesis Accessibility Score: 4.187568314967272 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18867924528301888 Overall Score: 0.5616305353487357 Epoxide Ring Present: False PAINS: False logP: 1.0272899999999996 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.30928889903366175 TPSA: 55.84 AMES: 0.7502114653587342 BBB Martins: 0.9269951105117797 Bioavailability Ma: 0.9082875490188599 Carcinogens Lagunin: 0.22321585714817047 ClinTox: 0.05898193120956421 Top Similarities: [ { "cid": 135563675, "canonical_smiles": "CCCCCCCCCC(=O)NC(C(=O)[O-])O", "iupac_name": "(2S)-2-(decanoylamino)-2-hydroxyacetate", "tanimoto_similarity": 0.18867924528301888 }, { "cid": 90657634, "canonical_smiles": "CCCCCCCC(=O)NC(CCO)C(=O)[O-]", "iupac_name": "(2S)-4-hydroxy-2-(octanoylamino)butanoate", "tanimoto_similarity": 0.17543859649122806 }, { "cid": 168007612, "canonical_smiles": "CCCCCCCC(CC(=O)[O-])[NH2+]CC(=O)[O-]", "iupac_name": "(3R)-3-(carboxylatomethylazaniumyl)decanoate", "tanimoto_similarity": 0.16071428571428573 } ]
124	C6H12N2O	-0.81	-2.78707	5.206060610602735	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1C(N)(C)C2C[C@H1]2CO1 FDA Approved: False Molecular Formula: C6H12N2O Molecular Weight: 128.17499999999998 DiffDock Confidence: -0.81 GNINA Minimized Affinity: -2.78707 GNINA Scored Affinity: -0.47534 Adjusted Dock Score: 0.6998213636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.206060610602735 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5614158727946867 Epoxide Ring Present: False PAINS: False logP: -0.1678000000000004 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.47597905298837584 TPSA: 47.28 AMES: 0.49981928020715716 BBB Martins: 0.9258257865905761 Bioavailability Ma: 0.9832738757133483 Carcinogens Lagunin: 0.089188845269382 ClinTox: 0.038234203681349756 Top Similarities: []
125	C9H16N2O2	-1.98	-3.47887	4.42999666708203	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NC(N)(C1)CC[C@H1]1COCC=C=O FDA Approved: False Molecular Formula: C9H16N2O2 Molecular Weight: 184.23899999999998 DiffDock Confidence: -1.98 GNINA Minimized Affinity: -3.47887 GNINA Scored Affinity: 10.88313 Adjusted Dock Score: 0.6727668181818183 Good Docking Quality: False Synthesis Accessibility Score: 4.42999666708203 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5610762836608034 Epoxide Ring Present: False PAINS: False logP: -0.19540000000000068 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3602568842007231 TPSA: 78.34 AMES: 0.4098709460347891 BBB Martins: 0.8586389183998108 Bioavailability Ma: 0.9511518120765686 Carcinogens Lagunin: 0.1105162023101002 ClinTox: 0.020452513766940683 Top Similarities: []
126	C9H18NO	-1.76	-3.08699	4.2509589966783	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCC(C)C[C@H1]CC(CC1)O1 FDA Approved: False Molecular Formula: C9H18NO Molecular Weight: 156.24899999999997 DiffDock Confidence: -1.76 GNINA Minimized Affinity: -3.08699 GNINA Scored Affinity: -0.71796 Adjusted Dock Score: 0.665954090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.2509589966783 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5606266258313913 Epoxide Ring Present: False PAINS: False logP: 1.3545900000000002 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.6518928706585406 TPSA: 35.25 AMES: 0.3442356467247009 BBB Martins: 0.9770468831062317 Bioavailability Ma: 0.9637920618057251 Carcinogens Lagunin: 0.2860011786222458 ClinTox: 0.10286969635635615 Top Similarities: []
127	C9H21N4O4P	-2.22	-3.81658	5.423028855603755	Moderate	0.12857142857142856	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)COCC[C@H1]=C=NOC(C)CCO.PO1 FDA Approved: False Molecular Formula: C9H21N4O4P Molecular Weight: 280.26500000000004 DiffDock Confidence: -2.22 GNINA Minimized Affinity: -3.81658 GNINA Scored Affinity: -0.94272 Adjusted Dock Score: 0.6761172727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.423028855603755 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12857142857142856 Overall Score: 0.5604724114339136 Epoxide Ring Present: False PAINS: False logP: -0.319 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.11900347338049216 TPSA: 101.57000000000001 AMES: 0.9709342360496521 BBB Martins: 0.31372499465942383 Bioavailability Ma: 0.9341492414474487 Carcinogens Lagunin: 0.8745574235916138 ClinTox: 0.2176489472389221 Top Similarities: [ { "cid": 88694709, "canonical_smiles": "CCCCCCC(C(=O)NP(=O)(N)NC)[N+](=O)[O-]", "iupac_name": "N-[amino(methylamino)phosphoryl]-2-nitrooctanamide", "tanimoto_similarity": 0.12857142857142856 }, { "cid": 87479801, "canonical_smiles": "CCOP(=O)(CNC(=O)CCN=C(N)N)OCC", "iupac_name": "3-(diaminomethylideneamino)-N-(diethoxyphosphorylmethyl)propanamide", "tanimoto_similarity": 0.11594202898550725 }, { "cid": 20283668, "canonical_smiles": "CCCCCCC(C(=O)N(C)P(=O)(N)N)[N+](=O)[O-]", "iupac_name": "N-diaminophosphoryl-N-methyl-2-nitrooctanamide", "tanimoto_similarity": 0.11428571428571428 } ]
128	C9H19N2O+	-1.77	-2.59079	4.303089387571951	Moderate	0.10416666666666667	False	False
AI Model: v3 @ 0.7 SMILES: CCCC(N)C[N+1]CCCC=O FDA Approved: False Molecular Formula: C9H19N2O+ Molecular Weight: 171.26399999999998 DiffDock Confidence: -1.77 GNINA Minimized Affinity: -2.59079 GNINA Scored Affinity: -1.36408 Adjusted Dock Score: 0.6428995454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.303089387571951 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10416666666666667 Overall Score: 0.5601077181549667 Epoxide Ring Present: False PAINS: False logP: 0.6972999999999998 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.43143364955830793 TPSA: 57.190000000000005 AMES: 0.4814144730567932 BBB Martins: 0.5340497851371765 Bioavailability Ma: 0.6988927662372589 Carcinogens Lagunin: 0.6627174317836761 ClinTox: 0.0738331014290452 Top Similarities: [ { "cid": 156323, "canonical_smiles": "C[N+](C)(C)CCCNC(=O)C=C", "iupac_name": "trimethyl-[3-(prop-2-enoylamino)propyl]azanium", "tanimoto_similarity": 0.10416666666666667 }, { "cid": 3035479, "canonical_smiles": "CC1(CC(C(N1[O])(C)C)CN)C", "iupac_name": null, "tanimoto_similarity": 0.0851063829787234 }, { "cid": 550942, "canonical_smiles": "CC1(CC(CC(N1[O])(C)C)N)C", "iupac_name": null, "tanimoto_similarity": 0.06976744186046512 } ]
129	C14H32N4O3	-2.85	-3.26151	4.155699647175691	Moderate	0.18181818181818182	False	False
AI Model: v4 @ 1.0 SMILES: CCCNCNC(C(O)CNNC)OCCCCCC=O FDA Approved: False Molecular Formula: C14H32N4O3 Molecular Weight: 304.43500000000006 DiffDock Confidence: -2.85 GNINA Minimized Affinity: -3.26151 GNINA Scored Affinity: -0.83015 Adjusted Dock Score: 0.6193868181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.155699647175691 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18181818181818182 Overall Score: 0.5597475002647826 Epoxide Ring Present: False PAINS: False logP: -0.27999999999999714 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.11583338679890773 TPSA: 94.65 AMES: 0.8010091304779052 BBB Martins: 0.26386336907744407 Bioavailability Ma: 0.83591228723526 Carcinogens Lagunin: 0.8322198748588562 ClinTox: 0.27585967183113097 Top Similarities: [ { "cid": 23544793, "canonical_smiles": "CNCCCCC(C(=O)NCCOCCOCCN)NC", "iupac_name": "N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-bis(methylamino)hexanamide", "tanimoto_similarity": 0.18181818181818182 }, { "cid": 54372918, "canonical_smiles": "CCC(CO)C(N(CC(C)O)C1CNCCN1CCN)O", "iupac_name": "1-[[1-(2-aminoethyl)piperazin-2-yl]-(2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol", "tanimoto_similarity": 0.07407407407407407 }, { "cid": 69111162, "canonical_smiles": "C1CN(CCN1)CCO.C1CN(CCN1CCO)CCO", "iupac_name": "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol;2-piperazin-1-ylethanol", "tanimoto_similarity": 0.03389830508474576 } ]
130	C15H29N5O4	-1.84	-3.98924	6.241157277765364	Difficult	0.12643678160919541	False	False
AI Model: v2 @ 0.1 SMILES: NNN1CC(CC)C[NH1]CN[C@@H1][C@@H1]1O[C@@H1][C@H1]CC[C@@H1]COOC=O FDA Approved: False Molecular Formula: C15H29N5O4 Molecular Weight: 343.4280000000001 DiffDock Confidence: -1.84 GNINA Minimized Affinity: -3.98924 GNINA Scored Affinity: 0.73897 Adjusted Dock Score: 0.7029654545454546 Good Docking Quality: False Synthesis Accessibility Score: 6.241157277765364 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.12643678160919541 Overall Score: 0.5594229009678057 Epoxide Ring Present: False PAINS: False logP: -0.19713999999999765 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.12587181990672455 TPSA: 110.11000000000001 AMES: 0.9842696905136108 BBB Martins: 0.2827614225447178 Bioavailability Ma: 0.9077061295509339 Carcinogens Lagunin: 0.7308600723743439 ClinTox: 0.7641163349151612 Top Similarities: [ { "cid": 50997774, "canonical_smiles": "CC(=O)NC1CN(C(C(C1O)O)CO)CCCCCCCN=[N+]=[N-]", "iupac_name": "N-[1-(7-azidoheptyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide", "tanimoto_similarity": 0.12643678160919541 }, { "cid": 44123604, "canonical_smiles": "CC(C=O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)N", "iupac_name": "(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]hexanamide", "tanimoto_similarity": 0.12048192771084337 }, { "cid": 165416279, "canonical_smiles": "CC(C=O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)N", "iupac_name": "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxopropan-2-yl]hexanamide", "tanimoto_similarity": 0.12048192771084337 } ]
131	C8H16N4O2	-1.3	-3.44966	5.462349413834829	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: NN(N1)NCC2CC[C@H1]2COC1C=O FDA Approved: False Molecular Formula: C8H16N4O2 Molecular Weight: 200.242 DiffDock Confidence: -1.3 GNINA Minimized Affinity: -3.44966 GNINA Scored Affinity: -1.90221 Adjusted Dock Score: 0.7054390909090908 Good Docking Quality: False Synthesis Accessibility Score: 5.462349413834829 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5593720887834684 Epoxide Ring Present: False PAINS: False logP: -1.2472999999999999 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.36250766906799253 TPSA: 79.62 AMES: 0.9950574278831482 BBB Martins: 0.576756228506565 Bioavailability Ma: 0.9720842242240906 Carcinogens Lagunin: 0.7554020404815673 ClinTox: 0.1656533569097519 Top Similarities: []
132	C14H31N9O	-2.2	-3.87281	4.726216314469816	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: C1NC=NC=CNNNCCN1N(C)CCCCCNCCN=O FDA Approved: False Molecular Formula: C14H31N9O Molecular Weight: 341.46400000000006 DiffDock Confidence: -2.2 GNINA Minimized Affinity: -3.87281 GNINA Scored Affinity: -1.77098 Adjusted Dock Score: 0.6796731818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.726216314469816 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5589827611936 Epoxide Ring Present: False PAINS: False logP: -0.6794999999999967 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.26274142314219767 TPSA: 108.42000000000002 AMES: 0.9780431151390075 BBB Martins: 0.3723691523075104 Bioavailability Ma: 0.8120063543319702 Carcinogens Lagunin: 0.9034628510475159 ClinTox: 0.5598793923854828 Top Similarities: []
133	C6H18N7O	-1.7	-3.44522	4.891587094567877	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNC[C@H1]NCN(CNNN)CN=O FDA Approved: False Molecular Formula: C6H18N7O Molecular Weight: 204.258 DiffDock Confidence: -1.7 GNINA Minimized Affinity: -3.44522 GNINA Scored Affinity: -2.1867 Adjusted Dock Score: 0.6852372727272726 Good Docking Quality: False Synthesis Accessibility Score: 4.891587094567877 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5589245140601078 Epoxide Ring Present: False PAINS: False logP: -2.1340099999999973 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.09088741817014175 TPSA: 106.81 AMES: 0.9993843078613281 BBB Martins: 0.4010080099105835 Bioavailability Ma: 0.9601325154304504 Carcinogens Lagunin: 0.9991188883781433 ClinTox: 0.15061113629490136 Top Similarities: []
134	C11H23N7O	-1.86	-2.61239	4.637500225575799	Moderate	0.15873015873015872	False	False
AI Model: v4 @ 0.7 SMILES: CNC=CCCNCNCNN=C([C@@H1])NNCC=O FDA Approved: False Molecular Formula: C11H23N7O Molecular Weight: 269.35300000000007 DiffDock Confidence: -1.86 GNINA Minimized Affinity: -2.61239 GNINA Scored Affinity: -0.18156 Adjusted Dock Score: 0.6393813636363637 Good Docking Quality: False Synthesis Accessibility Score: 4.637500225575799 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.15873015873015872 Overall Score: 0.5585740718270313 Epoxide Ring Present: False PAINS: False logP: -1.8889099999999959 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.061497757559962445 TPSA: 101.60999999999999 AMES: 0.9763335585594177 BBB Martins: 0.3138121277093887 Bioavailability Ma: 0.8698877692222595 Carcinogens Lagunin: 0.964420473575592 ClinTox: 0.08857676051557065 Top Similarities: [ { "cid": 129037799, "canonical_smiles": "CNCCC(=C)CN=C(N)NC(=NCC(=O)NC)N", "iupac_name": "2-[[amino-[[N'-[4-(methylamino)-2-methylidenebutyl]carbamimidoyl]amino]methylidene]amino]-N-methylacetamide", "tanimoto_similarity": 0.15873015873015872 }, { "cid": 23872857, "canonical_smiles": "CCCCNC1=NC(=NC(=N1)NCCO)NCCN", "iupac_name": "2-[[4-(2-aminoethylamino)-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethanol", "tanimoto_similarity": 0.0967741935483871 }, { "cid": 145623228, "canonical_smiles": "CC.C1=CC(=C(C=C1CCC(=NNN)N)N)N(N)O", "iupac_name": "3-[3-amino-4-[amino(hydroxy)amino]phenyl]-N'-hydrazinylpropanimidamide;ethane", "tanimoto_similarity": 0.08333333333333333 } ]
135	C9H19NO2	-2.12	-2.71134	3.3217159609985245	Easy	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNCCC(C=O)CCOCC FDA Approved: False Molecular Formula: C9H19NO2 Molecular Weight: 173.25599999999994 DiffDock Confidence: -2.12 GNINA Minimized Affinity: -2.71134 GNINA Scored Affinity: -0.32307 Adjusted Dock Score: 0.6308790909090909 Good Docking Quality: False Synthesis Accessibility Score: 3.3217159609985245 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5584777210687197 Epoxide Ring Present: False PAINS: False logP: 0.8375999999999997 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.43639073105682835 TPSA: 38.33 AMES: 0.14270251169800757 BBB Martins: 0.9020931720733643 Bioavailability Ma: 0.9353291988372803 Carcinogens Lagunin: 0.3956425040960312 ClinTox: 0.05449252463877201 Top Similarities: []
136	C13H29NO3+	-2.06	-3.19827	4.071434075836838	Moderate	0.0	False	False
AI Model: v3 @ 0.1 SMILES: CCC(C)C[C@H1]CCCCCOCCOO[NH3+1] FDA Approved: False Molecular Formula: C13H29NO3+ Molecular Weight: 247.37899999999993 DiffDock Confidence: -2.06 GNINA Minimized Affinity: -3.19827 GNINA Scored Affinity: 0.51375 Adjusted Dock Score: 0.6560122727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.071434075836838 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5581538866985754 Epoxide Ring Present: False PAINS: False logP: 2.30899 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3085560598547852 TPSA: 55.33 AMES: 0.0505796417593956 BBB Martins: 0.8904479503631592 Bioavailability Ma: 0.7104803323745728 Carcinogens Lagunin: 0.5432232171297073 ClinTox: 0.0008318980879266746 Top Similarities: []
137	C9H17N2O4	-1.21	-3.65556	6.866061449514658	Difficult	0.13793103448275862	False	False
AI Model: v1 @ 0.7 SMILES: NC(N1)(C)CCOOCC2C(O)[C@@H1]C1O2 FDA Approved: False Molecular Formula: C9H17N2O4 Molecular Weight: 217.245 DiffDock Confidence: -1.21 GNINA Minimized Affinity: -3.65556 GNINA Scored Affinity: -0.23417 Adjusted Dock Score: 0.7192981818181818 Good Docking Quality: False Synthesis Accessibility Score: 6.866061449514658 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.13793103448275862 Overall Score: 0.5578765522539063 Epoxide Ring Present: False PAINS: False logP: -1.1071099999999996 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.4461913080229728 TPSA: 85.97000000000001 AMES: 0.457429900765419 BBB Martins: 0.6057516723871231 Bioavailability Ma: 0.9235138535499573 Carcinogens Lagunin: 0.08904824201017618 ClinTox: 0.05811830796301365 Top Similarities: [ { "cid": 21589615, "canonical_smiles": "C[N+](C)(C)CC1(CC(C(=O)N1)O)C(=O)O", "iupac_name": "[(2R,4R)-2-carboxy-4-hydroxy-5-oxopyrrolidin-2-yl]methyl-trimethylazanium", "tanimoto_similarity": 0.13793103448275862 }, { "cid": 20675879, "canonical_smiles": "C[N+]1(CC(C1)(C(=O)O)N)CCCC(=O)O", "iupac_name": "3-amino-1-(3-carboxypropyl)-1-methylazetidin-1-ium-3-carboxylic acid", "tanimoto_similarity": 0.125 }, { "cid": 23255680, "canonical_smiles": "C[N+](=C1NC2C(C(C(C2O1)CO)O)O)C", "iupac_name": "[(3aR,4R,5R,6R,6aS)-4,5-dihydroxy-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-ylidene]-dimethylazanium", "tanimoto_similarity": 0.1206896551724138 } ]
138	C14H23N2O2	-1.24	-3.28727	5.413999194963009	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CCCC1CNC[C@H1][C@@H1](OCC=CO1)C(C=2)CN=2 FDA Approved: False Molecular Formula: C14H23N2O2 Molecular Weight: 251.35 DiffDock Confidence: -1.24 GNINA Minimized Affinity: -3.28727 GNINA Scored Affinity: -0.83754 Adjusted Dock Score: 0.7010577272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.413999194963009 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5575986517280948 Epoxide Ring Present: False PAINS: False logP: 1.57869 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.8278543674042873 TPSA: 42.849999999999994 AMES: 0.45792815685272215 BBB Martins: 0.7921918988227844 Bioavailability Ma: 0.9447587609291077 Carcinogens Lagunin: 0.11300701200962067 ClinTox: 0.13439109921455383 Top Similarities: []
139	C15H38N8O2	-2.82	-3.16116	4.176382909479533	Moderate	0.18333333333333332	False	False
AI Model: v4 @ 0.7 SMILES: CNCCCNCNCC[NH1]NOCCN(C)CCCC(N)CN=O FDA Approved: False Molecular Formula: C15H38N8O2 Molecular Weight: 362.5230000000002 DiffDock Confidence: -2.82 GNINA Minimized Affinity: -3.16116 GNINA Scored Affinity: 5.48181 Adjusted Dock Score: 0.6163254545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.176382909479533 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.18333333333333332 Overall Score: 0.5575252585772225 Epoxide Ring Present: False PAINS: False logP: -1.4358999999999935 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.06678428954174175 TPSA: 128.07 AMES: 0.9828949332237243 BBB Martins: 0.20515730902552604 Bioavailability Ma: 0.8927142024040222 Carcinogens Lagunin: 0.9609154105186463 ClinTox: 0.5167369663715362 Top Similarities: [ { "cid": 91571258, "canonical_smiles": "C(CCCNC(=O)CN)CCNC(=O)CN.C(CNCNCCN)N", "iupac_name": "2-amino-N-[6-[(2-aminoacetyl)amino]hexyl]acetamide;N'-[(2-aminoethylamino)methyl]ethane-1,2-diamine", "tanimoto_similarity": 0.18333333333333332 }, { "cid": 57867207, "canonical_smiles": "C(CNCCN(CCNC(=O)NCCO)CCN(CCN)CCN)N", "iupac_name": "1-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethyl]-3-(2-hydroxyethyl)urea", "tanimoto_similarity": 0.13043478260869565 } ]
140	C24H55N11O2	-2.37	-3.70056	4.821046241275935	Moderate	0.07368421052631578	False	False
AI Model: v4 @ 0.1 SMILES: CNCCNNNCCCNNNC(N(CCCC)CCCC)CNCCC#CCNONCCC=O FDA Approved: False Molecular Formula: C24H55N11O2 Molecular Weight: 529.7790000000006 DiffDock Confidence: -2.37 GNINA Minimized Affinity: -3.70056 GNINA Scored Affinity: -1.66434 Adjusted Dock Score: 0.6633436363636362 Good Docking Quality: False Synthesis Accessibility Score: 4.821046241275935 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.07368421052631578 Overall Score: 0.5573138565202901 Epoxide Ring Present: False PAINS: False logP: -1.3802999999999968 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.018248327121319352 TPSA: 149.83999999999997 AMES: 0.942604947090149 BBB Martins: 0.16563977375626565 Bioavailability Ma: 0.5641442507505416 Carcinogens Lagunin: 0.8957102656364441 ClinTox: 0.45165025144815446 Top Similarities: [ { "cid": 160832012, "canonical_smiles": "[HH].[HH].[HH].[HH].COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC(=NC(=N3)N4CCCCC4)N5CCCCC5.N.N.N.N", "iupac_name": "azane;N-(2-methoxy-4-morpholin-4-ylphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen", "tanimoto_similarity": 0.07368421052631578 }, { "cid": 169426649, "canonical_smiles": "[HH].[HH].[HH].[HH].CC(C)(C)C(=O)NC1=C(C=C(C=C1)NC2=NC(=NC(=N2)N3CCCCC3)N4CCCCC4)O.N.N.N.N", "iupac_name": "azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,2-dimethylpropanamide;molecular hydrogen", "tanimoto_similarity": 0.07368421052631578 } ]
141	C6H14N2O	-1.51	-2.76831	4.353524326469503	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NC(N)(C)C1C[C@H1]1CO FDA Approved: False Molecular Formula: C6H14N2O Molecular Weight: 130.191 DiffDock Confidence: -1.51 GNINA Minimized Affinity: -2.76831 GNINA Scored Affinity: -0.19041 Adjusted Dock Score: 0.6639686363636363 Good Docking Quality: False Synthesis Accessibility Score: 4.353524326469503 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5570568508259303 Epoxide Ring Present: False PAINS: False logP: -0.7516000000000005 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.4305011671809345 TPSA: 72.27 AMES: 0.04352553109492874 BBB Martins: 0.7374175310134887 Bioavailability Ma: 0.9302377820014953 Carcinogens Lagunin: 0.133447958889883 ClinTox: 0.005212180307717062 Top Similarities: []
142	C9H21N2O3+	-2.22	-2.81208	4.170066496848182	Moderate	0.11764705882352941	False	False
AI Model: v3 @ 1.0 SMILES: NCC(CCCCC=O)OCOC[NH3+1] FDA Approved: False Molecular Formula: C9H21N2O3+ Molecular Weight: 205.27799999999996 DiffDock Confidence: -2.22 GNINA Minimized Affinity: -2.81208 GNINA Scored Affinity: 1.39161 Adjusted Dock Score: 0.6304581818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.170066496848182 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11764705882352941 Overall Score: 0.5569989548531659 Epoxide Ring Present: False PAINS: False logP: -0.7368999999999981 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2792137242674764 TPSA: 89.19000000000001 AMES: 0.563188236951828 BBB Martins: 0.5787695467472076 Bioavailability Ma: 0.6705282330513 Carcinogens Lagunin: 0.3324761241674423 ClinTox: 0.0030124356504529714 Top Similarities: [ { "cid": 439460, "canonical_smiles": "C[N+](C)(C)CCCC(C(C(=O)O)N)O", "iupac_name": "[(5S)-5-amino-5-carboxy-4-hydroxypentyl]-trimethylazanium", "tanimoto_similarity": 0.11764705882352941 }, { "cid": 132849242, "canonical_smiles": "C[N+](C)(C)CCCC(C(C(=O)O)N)O", "iupac_name": "[(4S,5S)-5-amino-5-carboxy-4-hydroxypentyl]-trimethylazanium", "tanimoto_similarity": 0.11764705882352941 }, { "cid": 86706901, "canonical_smiles": "C[N+](C)(C)CCCCC(C(=O)O)NO", "iupac_name": "[(5S)-5-carboxy-5-(hydroxyamino)pentyl]-trimethylazanium", "tanimoto_similarity": 0.11764705882352941 } ]
143	C16H32N5O5	-1.78	-4.80048	6.701513230630973	Difficult	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N1N(N)COCN[C@H1]CCCOC2(C)CCNOOOCCCC3CC321 FDA Approved: False Molecular Formula: C16H32N5O5 Molecular Weight: 374.4620000000002 DiffDock Confidence: -1.78 GNINA Minimized Affinity: -4.80048 GNINA Scored Affinity: -2.14926 Adjusted Dock Score: 0.74284 Good Docking Quality: False Synthesis Accessibility Score: 6.701513230630973 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5561457059859783 Epoxide Ring Present: False PAINS: False logP: 0.24579000000000284 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.3475688154297422 TPSA: 111.50000000000001 AMES: 0.9334600090980529 BBB Martins: 0.3987515226006508 Bioavailability Ma: 0.9685353875160218 Carcinogens Lagunin: 0.41719303727149964 ClinTox: 0.6509365439414978 Top Similarities: []
144	C7H10N2O2-	-1.24	-2.88503	4.956368028604922	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NCC#CN[C@H1]CC(C[O-1])=O FDA Approved: False Molecular Formula: C7H10N2O2- Molecular Weight: 154.16899999999998 DiffDock Confidence: -1.24 GNINA Minimized Affinity: -2.88503 GNINA Scored Affinity: -1.67909 Adjusted Dock Score: 0.6827740909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.956368028604922 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5558838695663553 Epoxide Ring Present: False PAINS: False logP: -2.023109999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2781073758102996 TPSA: 78.18 AMES: 0.5126337826251983 BBB Martins: 0.39406520426273345 Bioavailability Ma: 0.7901394963264465 Carcinogens Lagunin: 0.5405740350484848 ClinTox: 0.04532809965312481 Top Similarities: []
145	C5H10N2O2	-1.52	-2.53092	4.08057993030248	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: CNNCC(C=O)C=O FDA Approved: False Molecular Formula: C5H10N2O2 Molecular Weight: 130.147 DiffDock Confidence: -1.52 GNINA Minimized Affinity: -2.53092 GNINA Scored Affinity: -1.19973 Adjusted Dock Score: 0.6526781818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.08057993030248 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5557834863973187 Epoxide Ring Present: False PAINS: False logP: -1.2756 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.27645175965662006 TPSA: 58.199999999999996 AMES: 0.9199436902999878 BBB Martins: 0.4364216268062592 Bioavailability Ma: 0.9135689496994018 Carcinogens Lagunin: 0.9672220945358276 ClinTox: 0.08802677169442177 Top Similarities: []
146	C12H24NO+	-2.07	-2.97731	5.257047369242635	Moderate	0.2	False	False
AI Model: v3 @ 0.4 SMILES: CC1C(C)CC(C)(CCC=O)C1C[NH3+1] FDA Approved: False Molecular Formula: C12H24NO+ Molecular Weight: 198.33 DiffDock Confidence: -2.07 GNINA Minimized Affinity: -2.97731 GNINA Scored Affinity: -0.74559 Adjusted Dock Score: 0.6454686363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.257047369242635 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.2 Overall Score: 0.5549535609865274 Epoxide Ring Present: False PAINS: False logP: 1.5057999999999998 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.6836755303917769 TPSA: 44.71 AMES: 0.03661593645811081 BBB Martins: 0.9132178425788879 Bioavailability Ma: 0.6873757004737854 Carcinogens Lagunin: 0.10517615526914596 ClinTox: 0.0009229158400557935 Top Similarities: [ { "cid": 57408063, "canonical_smiles": "CCC1(CCC(C(N1[O])(C)CC)C)C", "iupac_name": null, "tanimoto_similarity": 0.2 }, { "cid": 42627314, "canonical_smiles": "CCCCCCCCCCCC=[N+]=O", "iupac_name": "(E)-dodecylidene(oxo)azanium", "tanimoto_similarity": 0.12195121951219512 }, { "cid": 15657839, "canonical_smiles": "C[N+](C)(C)CCC(=O)C1CCCCC1", "iupac_name": "(3-cyclohexyl-3-oxopropyl)-trimethylazanium", "tanimoto_similarity": 0.10638297872340426 } ]
147	C10H23N3O3+	-2.4	-3.65063	5.2521628699951375	Moderate	0.13793103448275862	False	False
AI Model: v3 @ 1.0 SMILES: NCC(C)N[C@H1]C(CCC=O)CCOO[NH3+1] FDA Approved: False Molecular Formula: C10H23N3O3+ Molecular Weight: 233.31199999999995 DiffDock Confidence: -2.4 GNINA Minimized Affinity: -3.65063 GNINA Scored Affinity: -0.49223 Adjusted Dock Score: 0.6595740909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.2521628699951375 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13793103448275862 Overall Score: 0.5549203060412088 Epoxide Ring Present: False PAINS: False logP: -0.8245099999999976 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.18715761200088635 TPSA: 101.22 AMES: 0.5433008164167404 BBB Martins: 0.13943107500672342 Bioavailability Ma: 0.7558500051498414 Carcinogens Lagunin: 0.6559612572193145 ClinTox: 0.005548896477557718 Top Similarities: [ { "cid": 65396, "canonical_smiles": "C(CCNCC(CCN)O)CC(C(=O)O)N", "iupac_name": "(2S)-2-amino-6-[[(2S)-4-amino-2-hydroxybutyl]amino]hexanoic acid", "tanimoto_similarity": 0.13793103448275862 }, { "cid": 10922432, "canonical_smiles": "C(CCNCC(CCN)O)CC(C(=O)O)N", "iupac_name": "(2S)-2-amino-6-[[(2R)-4-amino-2-hydroxybutyl]amino]hexanoic acid", "tanimoto_similarity": 0.13793103448275862 }, { "cid": 21878228, "canonical_smiles": "C(CCNCC(CCN)O)CC(C(=O)O)N", "iupac_name": "2-amino-6-[(4-amino-2-hydroxybutyl)amino]hexanoic acid", "tanimoto_similarity": 0.13793103448275862 } ]
148	C17H28N2O	-1.41	-3.40486	5.457630136354641	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NC(N)(C)CC1=[C@H1]C12C(O)(C(C)CCCC)CC=3CC=32 FDA Approved: False Molecular Formula: C17H28N2O Molecular Weight: 276.424 DiffDock Confidence: -1.41 GNINA Minimized Affinity: -3.40486 GNINA Scored Affinity: -0.6872 Adjusted Dock Score: 0.6979027272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.457630136354641 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5545783252527252 Epoxide Ring Present: False PAINS: False logP: 2.5979 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5155692709789907 TPSA: 72.27 AMES: 0.06352915521711111 BBB Martins: 0.9751232743263245 Bioavailability Ma: 0.7911632299423218 Carcinogens Lagunin: 0.17464375644922256 ClinTox: 0.11141088530421257 Top Similarities: []
149	C6H14N2O	-2.13	-2.98396	3.8820618473756845	Easy	0.0	False	False
AI Model: v2 @ 0.1 SMILES: NNCCC(CC)C=O FDA Approved: False Molecular Formula: C6H14N2O Molecular Weight: 130.19099999999997 DiffDock Confidence: -2.13 GNINA Minimized Affinity: -2.98396 GNINA Scored Affinity: -1.1406 Adjusted Dock Score: 0.6427709090909091 Good Docking Quality: False Synthesis Accessibility Score: 3.8820618473756845 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5537552720785202 Epoxide Ring Present: False PAINS: False logP: 0.06489999999999974 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.31427118790350306 TPSA: 55.12 AMES: 0.8708107829093933 BBB Martins: 0.6489160418510437 Bioavailability Ma: 0.9635436415672303 Carcinogens Lagunin: 0.9703000903129577 ClinTox: 0.23957187235355376 Top Similarities: []
150	C11H30N12O	-1.69	-3.46473	5.168992758741149	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNC=NNNNNCCNN(C)NN(C)CCC=CNCN=O FDA Approved: False Molecular Formula: C11H30N12O Molecular Weight: 346.4440000000001 DiffDock Confidence: -1.69 GNINA Minimized Affinity: -3.46473 GNINA Scored Affinity: -1.5058 Adjusted Dock Score: 0.6866240909090908 Good Docking Quality: False Synthesis Accessibility Score: 5.168992758741149 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.553661375563328 Epoxide Ring Present: False PAINS: False logP: -2.7423999999999946 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.04563118799612045 TPSA: 144.51 AMES: 0.9940427899360657 BBB Martins: 0.277472323179245 Bioavailability Ma: 0.8893450379371644 Carcinogens Lagunin: 0.9884297013282776 ClinTox: 0.324796649813652 Top Similarities: []
151	C10H22N4O5	-2.22	-3.76764	5.574406367414517	Moderate	0.11267605633802817	True	False
AI Model: v2 @ 0.7 SMILES: NNNC1C(C[NH1]C(O)COC[C@H1]CO[C@@H1]CO)O1 FDA Approved: False Molecular Formula: C10H22N4O5 Molecular Weight: 278.30899999999997 DiffDock Confidence: -2.22 GNINA Minimized Affinity: -3.76764 GNINA Scored Affinity: 1.3645 Adjusted Dock Score: 0.6738927272727273 Good Docking Quality: False Synthesis Accessibility Score: 5.574406367414517 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11267605633802817 Overall Score: 0.5532782063465432 Epoxide Ring Present: True PAINS: False logP: -3.0212199999999956 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.06839768754562005 TPSA: 133.56 AMES: 0.9820176005363465 BBB Martins: 0.10903067775070667 Bioavailability Ma: 0.9449227929115296 Carcinogens Lagunin: 0.912740969657898 ClinTox: 0.3530078291893005 Top Similarities: [ { "cid": 122192320, "canonical_smiles": "CN(CC(=O)O)NC(=O)CC(CC(C(CO)N)O)N", "iupac_name": "2-[[[(3R,5R,6S)-3,6-diamino-5,7-dihydroxyheptanoyl]amino]-methylamino]acetic acid", "tanimoto_similarity": 0.11267605633802817 }, { "cid": 122192321, "canonical_smiles": "CN(CC(=O)O)NC(=O)CC(CC(C(CO)N)O)N", "iupac_name": "2-[[[(3R,5R,6R)-3,6-diamino-5,7-dihydroxyheptanoyl]amino]-methylamino]acetic acid", "tanimoto_similarity": 0.11267605633802817 }, { "cid": 9993690, "canonical_smiles": "CC(CC(=O)O)O.C(CC(C(=O)O)N)CN=C(N)N", "iupac_name": "2-amino-5-(diaminomethylideneamino)pentanoic acid;3-hydroxybutanoic acid", "tanimoto_similarity": 0.10144927536231885 } ]
152	C7H15N3O	-1.14	-2.67561	4.945521273221551	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NCN(N[C@@H1][C@H1]CC1)CC1O FDA Approved: False Molecular Formula: C7H15N3O Molecular Weight: 157.217 DiffDock Confidence: -1.14 GNINA Minimized Affinity: -2.67561 GNINA Scored Affinity: -2.1705 Adjusted Dock Score: 0.6782549999999999 Good Docking Quality: False Synthesis Accessibility Score: 4.945521273221551 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5531874994839655 Epoxide Ring Present: False PAINS: False logP: -0.7700199999999999 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.4675547995268211 TPSA: 61.519999999999996 AMES: 0.8472775340080261 BBB Martins: 0.14745133891701698 Bioavailability Ma: 0.9173949360847473 Carcinogens Lagunin: 0.6769483685493469 ClinTox: 0.2585090294480324 Top Similarities: []
153	C11H17N3O2	-1.92	-3.60348	5.060382467366036	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1N(N)CCC2C3[C@H1]2C31CC(=O)CCC=O FDA Approved: False Molecular Formula: C11H17N3O2 Molecular Weight: 223.27599999999993 DiffDock Confidence: -1.92 GNINA Minimized Affinity: -3.60348 GNINA Scored Affinity: 4.1113 Adjusted Dock Score: 0.6814309090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.060382467366036 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5526993694120679 Epoxide Ring Present: False PAINS: False logP: -0.3767000000000005 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.49080107620997204 TPSA: 75.43 AMES: 0.9280582070350647 BBB Martins: 0.7383021771907806 Bioavailability Ma: 0.9474618434906006 Carcinogens Lagunin: 0.49857896864414214 ClinTox: 0.42033296823501587 Top Similarities: []
154	C5H10N2O2	-1.36	-2.44523	4.3538315906835505	Moderate	0.0	True	False
AI Model: v2 @ 0.1 SMILES: NNCC1C(CC=O)O1 FDA Approved: False Molecular Formula: C5H10N2O2 Molecular Weight: 130.147 DiffDock Confidence: -1.36 GNINA Minimized Affinity: -2.44523 GNINA Scored Affinity: -1.55717 Adjusted Dock Score: 0.6567831818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.3538315906835505 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5523794772777393 Epoxide Ring Present: True PAINS: False logP: -1.1939 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.21710141967659724 TPSA: 67.64999999999999 AMES: 0.9956679463386535 BBB Martins: 0.6190334796905518 Bioavailability Ma: 0.9592042922973633 Carcinogens Lagunin: 0.9420257687568665 ClinTox: 0.23350414633750916 Top Similarities: []
155	C12H22N8O	-1.25	-3.22993	5.572912394306305	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NNNCNNCC1CN=[C@H1]C2=C1C(NC[NH1]C=O)C=C2 FDA Approved: False Molecular Formula: C12H22N8O Molecular Weight: 294.36300000000006 DiffDock Confidence: -1.25 GNINA Minimized Affinity: -3.22993 GNINA Scored Affinity: -0.35359 Adjusted Dock Score: 0.6979513636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.572912394306305 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5520481109346074 Epoxide Ring Present: False PAINS: False logP: -2.7652999999999963 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.07640600468040501 TPSA: 127.63 AMES: 0.9854567289352417 BBB Martins: 0.4101999893784523 Bioavailability Ma: 0.8788119673728942 Carcinogens Lagunin: 0.927672290802002 ClinTox: 0.2157179057598114 Top Similarities: []
156	C10H16N4O3	-1.36	-3.42992	5.678550628752923	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNC=CC(C1)CNC2C(N(N)O2)([C@H1]=O)C1=O FDA Approved: False Molecular Formula: C10H16N4O3 Molecular Weight: 240.26299999999998 DiffDock Confidence: -1.36 GNINA Minimized Affinity: -3.42992 GNINA Scored Affinity: 2.67954 Adjusted Dock Score: 0.701541818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.678550628752923 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5520343900681168 Epoxide Ring Present: False PAINS: False logP: -1.7171999999999985 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.30664821521807006 TPSA: 96.69 AMES: 0.9913591384887696 BBB Martins: 0.6734912753105163 Bioavailability Ma: 0.9832844018936158 Carcinogens Lagunin: 0.6913197278976441 ClinTox: 0.4069092333316803 Top Similarities: []
157	C5H15N5O	-2.39	-3.3047	4.5877455908394165	Moderate	0.0851063829787234	False	False
AI Model: v1 @ 0.7 SMILES: N1N(N)NCNCC[C@H1]1CO FDA Approved: False Molecular Formula: C5H15N5O Molecular Weight: 161.209 DiffDock Confidence: -2.39 GNINA Minimized Affinity: -3.3047 GNINA Scored Affinity: -1.32646 Adjusted Dock Score: 0.64435 Good Docking Quality: False Synthesis Accessibility Score: 4.5877455908394165 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0851063829787234 Overall Score: 0.5518657776503771 Epoxide Ring Present: False PAINS: False logP: -2.516999999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.2729701155204807 TPSA: 85.58 AMES: 0.9944206118583679 BBB Martins: 0.10369456224143506 Bioavailability Ma: 0.8875261664390564 Carcinogens Lagunin: 0.696062296628952 ClinTox: 0.04116793571956805 Top Similarities: [ { "cid": 140570810, "canonical_smiles": "C(CNCC(N)NC(=O)N)N", "iupac_name": "[1-amino-2-(2-aminoethylamino)ethyl]urea", "tanimoto_similarity": 0.0851063829787234 }, { "cid": 141395574, "canonical_smiles": "CCCC(C(N)(N)N)(N)N=O", "iupac_name": "2-nitrosopentane-1,1,1,2-tetramine", "tanimoto_similarity": 0.06976744186046512 }, { "cid": 55279619, "canonical_smiles": "CC(C)(CNNC(=NN)N)O", "iupac_name": "2-amino-1-[(2-hydroxy-2-methylpropyl)amino]guanidine", "tanimoto_similarity": 0.06521739130434782 } ]
158	C5H12N4O	-1.98	-2.63616	3.7344160699722178	Easy	0.0	False	True
AI Model: v3 @ 0.7 SMILES: NCCCCNN=NC=O FDA Approved: False Molecular Formula: C5H12N4O Molecular Weight: 144.178 DiffDock Confidence: -1.98 GNINA Minimized Affinity: -2.63616 GNINA Scored Affinity: -0.19072 Adjusted Dock Score: 0.6344618181818182 Good Docking Quality: False Synthesis Accessibility Score: 3.7344160699722178 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5516353802632437 Epoxide Ring Present: False PAINS: True logP: -0.16149999999999992 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.23507273220547037 TPSA: 79.84 AMES: 0.9908352613449096 BBB Martins: 0.952245032787323 Bioavailability Ma: 0.9457350373268127 Carcinogens Lagunin: 0.8980991244316101 ClinTox: 0.08294034749269485 Top Similarities: []
159	C16H28N4O3	-3.59	-4.77912	4.242677616047212	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NC(N)NC1CCC[C@H1]1COCCN(O)C(=O)CCC2C=3CC=32 FDA Approved: False Molecular Formula: C16H28N4O3 Molecular Weight: 324.4250000000001 DiffDock Confidence: -3.59 GNINA Minimized Affinity: -4.77912 GNINA Scored Affinity: 0.62542 Adjusted Dock Score: 0.6513690909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.242677616047212 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5513304065120822 Epoxide Ring Present: False PAINS: False logP: 0.29040000000000066 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.15097283493464386 TPSA: 113.84 AMES: 0.9165032744407654 BBB Martins: 0.7235038161277771 Bioavailability Ma: 0.9308434009552002 Carcinogens Lagunin: 0.2840286910533905 ClinTox: 0.6853408634662628 Top Similarities: []
160	C20H38N4O	-3.08	-4.40911	5.599118905374854	Moderate	0.16216216216216217	False	False
AI Model: v1 @ 0.4 SMILES: NC(N)NCCCC1CC(C2CCCCC12CC3CC=O)C[NH1]C3C FDA Approved: False Molecular Formula: C20H38N4O Molecular Weight: 350.55100000000004 DiffDock Confidence: -3.08 GNINA Minimized Affinity: -4.40911 GNINA Scored Affinity: 10.28809 Adjusted Dock Score: 0.6600504545454545 Good Docking Quality: False Synthesis Accessibility Score: 5.599118905374854 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.16216216216216217 Overall Score: 0.5511544774372064 Epoxide Ring Present: False PAINS: False logP: 1.9568999999999985 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.31989615149267603 TPSA: 93.16999999999999 AMES: 0.49446929097175596 BBB Martins: 0.5100100338459015 Bioavailability Ma: 0.7900428891181945 Carcinogens Lagunin: 0.16870810687541962 ClinTox: 0.30195377916097643 Top Similarities: [ { "cid": 44346832, "canonical_smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)NCCCNCCCNCCCN", "iupac_name": "N-[3-[3-(3-aminopropylamino)propylamino]propyl]adamantane-1-carboxamide", "tanimoto_similarity": 0.16216216216216217 }, { "cid": 45222226, "canonical_smiles": "CCN1CCN(CC1)CC(=O)NC2CCCN(C2)CC3CCCCC3", "iupac_name": "N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-ethylpiperazin-1-yl)acetamide", "tanimoto_similarity": 0.13095238095238096 }, { "cid": 60168612, "canonical_smiles": "CC(=CCCC(=CC(=O)NCCCN1CCN(CC1)CCCN)C)C", "iupac_name": "(2E)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3,7-dimethylocta-2,6-dienamide", "tanimoto_similarity": 0.11627906976744186 } ]
161	C24H58N10O2	-2.49	-3.29928	4.920543341799757	Moderate	0.14925373134328357	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNC(N(CCCC)CCCC)CNC(C)CC(N)ONCCC=O FDA Approved: False Molecular Formula: C24H58N10O2 Molecular Weight: 518.7960000000005 DiffDock Confidence: -2.49 GNINA Minimized Affinity: -3.29928 GNINA Scored Affinity: 3.58355 Adjusted Dock Score: 0.6391036363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.920543341799757 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14925373134328357 Overall Score: 0.5506822379645282 Epoxide Ring Present: False PAINS: False logP: -0.32949999999999346 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.027588556876673543 TPSA: 151.79999999999998 AMES: 0.9574172496795654 BBB Martins: 0.2480243980884552 Bioavailability Ma: 0.6331430822610855 Carcinogens Lagunin: 0.8730199456214904 ClinTox: 0.5313929200172425 Top Similarities: [ { "cid": 154512100, "canonical_smiles": "CCCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCC(=O)O", "iupac_name": "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(butylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetic acid", "tanimoto_similarity": 0.14925373134328357 }, { "cid": 123332124, "canonical_smiles": "C(CC(C(NCCNC(=O)C(CCCNCCCN)NCCCN)O)NCCCN)CNCCCN", "iupac_name": "2,5-bis(3-aminopropylamino)-N-[2-[[2,5-bis(3-aminopropylamino)-1-hydroxypentyl]amino]ethyl]pentanamide", "tanimoto_similarity": 0.14814814814814814 }, { "cid": 161916449, "canonical_smiles": "CCNC(=NC)N.CCN(C)C.CC#C.CC(=O)C.CC(=NC)N.CC(=NO)N.CC(=NC)N(C)C", "iupac_name": "N,N-dimethylethanamine;1-ethyl-2-methylguanidine;N'-hydroxyethanimidamide;N'-methylethanimidamide;propan-2-one;prop-1-yne;N,N,N'-trimethylethanimidamide", "tanimoto_similarity": 0.09195402298850575 } ]
162	C11H16N6O3	-1.67	-3.73796	6.5108143439052775	Difficult	0.11904761904761904	False	True
AI Model: v2 @ 0.4 SMILES: NNN=NC(C=O)C1N[C@@H1]=[C@@H1]O[C@@H1]2[C@H1]CC[C@@H1]C12N=O FDA Approved: False Molecular Formula: C11H16N6O3 Molecular Weight: 280.288 DiffDock Confidence: -1.67 GNINA Minimized Affinity: -3.73796 GNINA Scored Affinity: 0.29411 Adjusted Dock Score: 0.7000436363636364 Good Docking Quality: False Synthesis Accessibility Score: 6.5108143439052775 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.11904761904761904 Overall Score: 0.5504229655178338 Epoxide Ring Present: False PAINS: True logP: -0.07981999999999978 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.21213965451055927 TPSA: 130.53 AMES: 0.9979089379310608 BBB Martins: 0.2722007483243942 Bioavailability Ma: 0.9550160527229309 Carcinogens Lagunin: 0.920245099067688 ClinTox: 0.24810633361339568 Top Similarities: [ { "cid": 117552, "canonical_smiles": "C1CC(=O)NC1C(=O)NC(CC2=CN=CN2)C(=O)NN", "iupac_name": "(2S)-N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide", "tanimoto_similarity": 0.11904761904761904 }, { "cid": 6474190, "canonical_smiles": "C1C(C(C(C1N2C=NC3=C(N=C(N=C32)N)N)O)O)CO", "iupac_name": "(1R,2S,3R,5R)-3-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol", "tanimoto_similarity": 0.1 }, { "cid": 130346, "canonical_smiles": "C1C(C(C(C1N2C=NC3=C(N=C(N=C32)N)N)O)O)CO", "iupac_name": "3-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol", "tanimoto_similarity": 0.1 } ]
163	C9H15N2O4	-1.51	-3.37812	6.291936872072656	Difficult	0.12280701754385964	False	False
AI Model: v2 @ 0.7 SMILES: C1NNCC(CCC=O)C2[C@@H1]OO[C@@H1]1O2 FDA Approved: False Molecular Formula: C9H15N2O4 Molecular Weight: 215.22899999999998 DiffDock Confidence: -1.51 GNINA Minimized Affinity: -3.37812 GNINA Scored Affinity: -0.97952 Adjusted Dock Score: 0.6916872727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.291936872072656 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.12280701754385964 Overall Score: 0.5504191827471361 Epoxide Ring Present: False PAINS: False logP: -0.4756100000000003 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4895253216505207 TPSA: 68.82000000000001 AMES: 0.9901513934135437 BBB Martins: 0.6529985159635544 Bioavailability Ma: 0.9667737126350403 Carcinogens Lagunin: 0.6271888136863708 ClinTox: 0.24700140058994294 Top Similarities: [ { "cid": 165361804, "canonical_smiles": "C(CC=O)CNC(=O)CCC(C(=O)[O-])N", "iupac_name": "2-amino-5-oxo-5-(4-oxobutylamino)pentanoate", "tanimoto_similarity": 0.12280701754385964 }, { "cid": 57094319, "canonical_smiles": "CC(=C)C(=O)O[N+]1(CCNC1=O)CCO", "iupac_name": "[1-(2-hydroxyethyl)-2-oxoimidazolidin-1-ium-1-yl] 2-methylprop-2-enoate", "tanimoto_similarity": 0.07936507936507936 }, { "cid": 122164814, "canonical_smiles": "CC(=O)NCCCC(C(=O)[O-])NC(=O)C", "iupac_name": "(2S)-2,5-diacetamidopentanoate", "tanimoto_similarity": 0.034482758620689655 } ]
164	C22H55N11O3	-2.33	-3.98969	5.126893115555413	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNC(NC(O)CCCCCC)CNC(C)CN(N)ONCCC=O FDA Approved: False Molecular Formula: C22H55N11O3 Molecular Weight: 521.7560000000005 DiffDock Confidence: -2.33 GNINA Minimized Affinity: -3.98969 GNINA Scored Affinity: 1.18809 Adjusted Dock Score: 0.678485909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.126893115555413 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5493071050078595 Epoxide Ring Present: False PAINS: False logP: -1.9374999999999976 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.017173833586457046 TPSA: 184.05999999999997 AMES: 0.9553640484809875 BBB Martins: 0.09587887525558472 Bioavailability Ma: 0.5699810653924942 Carcinogens Lagunin: 0.8741939067840576 ClinTox: 0.42548191398382185 Top Similarities: []
165	C23H57N11O2	-3.22	-4.05228	4.864327263057044	Moderate	0.140625	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNC(N(CCCC)CCCC)CNC(C)CN(N)ONCCC=O FDA Approved: False Molecular Formula: C23H57N11O2 Molecular Weight: 519.7840000000004 DiffDock Confidence: -3.22 GNINA Minimized Affinity: -4.05228 GNINA Scored Affinity: -0.58281 Adjusted Dock Score: 0.636830909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.864327263057044 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.140625 Overall Score: 0.5491599017300455 Epoxide Ring Present: False PAINS: False logP: -0.9136999999999944 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.01969450976169769 TPSA: 155.03999999999996 AMES: 0.966218090057373 BBB Martins: 0.23504604399204254 Bioavailability Ma: 0.6414881348609924 Carcinogens Lagunin: 0.8999882578849793 ClinTox: 0.5211603254079819 Top Similarities: [ { "cid": 87757754, "canonical_smiles": "CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCC(=O)O", "iupac_name": "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetic acid", "tanimoto_similarity": 0.140625 }, { "cid": 163697286, "canonical_smiles": "C.C.C.CC.CN.CN.CN.CN=NCN.CN=NCN=NCN.C1=CC2=C(C=CC=C2O)C(=C1)O", "iupac_name": "ethane;methanamine;methane;(methyldiazenyl)methanamine;[(methyldiazenyl)methyldiazenyl]methanamine;naphthalene-1,5-diol", "tanimoto_similarity": 0.036585365853658534 } ]
166	C10H26N10O3	-2.18	-3.51572	4.724002968240106	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCCCNNCCNNN=CN(N(C=O)CNC)ON=O FDA Approved: False Molecular Formula: C10H26N10O3 Molecular Weight: 334.38500000000016 DiffDock Confidence: -2.18 GNINA Minimized Affinity: -3.51572 GNINA Scored Affinity: 9.63843 Adjusted Dock Score: 0.6644418181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.724002968240106 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.549131560301735 Epoxide Ring Present: False PAINS: False logP: -2.807099999999994 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.031323957135107106 TPSA: 146.74999999999997 AMES: 0.9904317736625672 BBB Martins: 0.42708720564842223 Bioavailability Ma: 0.9370183825492859 Carcinogens Lagunin: 0.9380917906761169 ClinTox: 0.35060880333185196 Top Similarities: []
167	C9H15N5O3	-2.38	-4.57117	5.8530438876872894	Moderate	0.0	True	True
AI Model: v1 @ 0.4 SMILES: NN=NCN1NC2OCC[C@H1]2C3OC13CC=O FDA Approved: False Molecular Formula: C9H15N5O3 Molecular Weight: 241.25099999999995 DiffDock Confidence: -2.38 GNINA Minimized Affinity: -4.57117 GNINA Scored Affinity: 9.3353 Adjusted Dock Score: 0.7024168181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.8530438876872894 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5487255120917977 Epoxide Ring Present: True PAINS: True logP: -0.8633000000000002 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.21797679789494656 TPSA: 104.84 AMES: 0.9977328062057496 BBB Martins: 0.6374294817447662 Bioavailability Ma: 0.9645722866058349 Carcinogens Lagunin: 0.5883805930614472 ClinTox: 0.4798660069704056 Top Similarities: []
168	C6H12N3O2	-1.48	-2.38191	5.2038694681423205	Moderate	0.14	False	False
AI Model: v2 @ 0.4 SMILES: NNC1[C@H1]C(CC[NH1]1)OC=O FDA Approved: False Molecular Formula: C6H12N3O2 Molecular Weight: 158.181 DiffDock Confidence: -1.48 GNINA Minimized Affinity: -2.38191 GNINA Scored Affinity: 7.98763 Adjusted Dock Score: 0.647905 Good Docking Quality: False Synthesis Accessibility Score: 5.2038694681423205 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14 Overall Score: 0.5487189284857262 Epoxide Ring Present: False PAINS: False logP: -1.4850099999999997 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.26501612715401274 TPSA: 76.38 AMES: 0.973336148262024 BBB Martins: 0.5789515122771263 Bioavailability Ma: 0.9602853536605835 Carcinogens Lagunin: 0.8402403950691223 ClinTox: 0.2288841687142849 Top Similarities: [ { "cid": 134974713, "canonical_smiles": "C1=C(NC([NH2+]1)N)C(=O)CCO", "iupac_name": "1-(2-amino-2,3-dihydro-1H-imidazol-1-ium-4-yl)-3-hydroxypropan-1-one", "tanimoto_similarity": 0.14 }, { "cid": 137349243, "canonical_smiles": "C1C(NC(=[NH+]1)N)CCC(=O)O", "iupac_name": "3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]propanoic acid", "tanimoto_similarity": 0.11764705882352941 }, { "cid": 20637432, "canonical_smiles": "C1CNC(=[N+](C1)CC(=O)O)N", "iupac_name": "2-(2-amino-1,4,5,6-tetrahydropyrimidin-3-ium-3-yl)acetic acid", "tanimoto_similarity": 0.09803921568627451 } ]
169	C16H31N3O2-	-2.38	-3.16944	4.033022081970631	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N[C@H1](N)CCCC[C@H1]CCCCCC=C[NH1]OCC=C[O-1] FDA Approved: False Molecular Formula: C16H31N3O2- Molecular Weight: 297.443 DiffDock Confidence: -2.38 GNINA Minimized Affinity: -3.16944 GNINA Scored Affinity: 0.63021 Adjusted Dock Score: 0.6387018181818181 Good Docking Quality: False Synthesis Accessibility Score: 4.033022081970631 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5477556911077234 Epoxide Ring Present: False PAINS: False logP: 1.8539899999999987 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.18546136963418033 TPSA: 96.36 AMES: 0.829066276550293 BBB Martins: 0.5938953995704651 Bioavailability Ma: 0.7788882255554199 Carcinogens Lagunin: 0.8477923035621643 ClinTox: 0.2755160517990589 Top Similarities: []
170	C10H23N7O2	-1.56	-3.16143	5.734060931235203	Moderate	0.06666666666666667	False	False
AI Model: v4 @ 1.0 SMILES: CN1C=NCCCNNOC(C)C1NCNNC=O FDA Approved: False Molecular Formula: C10H23N7O2 Molecular Weight: 273.34100000000007 DiffDock Confidence: -1.56 GNINA Minimized Affinity: -3.16143 GNINA Scored Affinity: 2.84305 Adjusted Dock Score: 0.6793377272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.734060931235203 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06666666666666667 Overall Score: 0.5463681686998239 Epoxide Ring Present: False PAINS: False logP: -2.1116999999999955 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1690148602029545 TPSA: 102.05000000000001 AMES: 0.9488701939582824 BBB Martins: 0.17876199558377265 Bioavailability Ma: 0.9457420706748962 Carcinogens Lagunin: 0.7435345768928527 ClinTox: 0.13448599316179752 Top Similarities: [ { "cid": 54214506, "canonical_smiles": "CN(C)C(CCCCN(C(=N)N)N=C(N)N)C(=O)O", "iupac_name": "(2S)-6-[carbamimidoyl-(diaminomethylideneamino)amino]-2-(dimethylamino)hexanoic acid", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 87376814, "canonical_smiles": "CCCNC(C(CCN=C(N)N)N=C(N)N)C(=O)O", "iupac_name": "(2S)-3,5-bis(diaminomethylideneamino)-2-(propylamino)pentanoic acid", "tanimoto_similarity": 0.06666666666666667 }, { "cid": 21110104, "canonical_smiles": "C(CC(C(=O)O)NCCCN=C(N)N)CN=C(N)N", "iupac_name": "(2S)-5-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propylamino]pentanoic acid", "tanimoto_similarity": 0.056338028169014086 } ]
171	C25H58N12O2	-2.93	-4.03486	4.44929669098512	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCNNNCCCNNNCCNN(CCCC)CCCCCNCCC#CCNONCCC=O FDA Approved: False Molecular Formula: C25H58N12O2 Molecular Weight: 558.8210000000005 DiffDock Confidence: -2.93 GNINA Minimized Affinity: -4.03486 GNINA Scored Affinity: -0.69809 Adjusted Dock Score: 0.6505390909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.44929669098512 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.546199371513462 Epoxide Ring Present: False PAINS: False logP: -1.8316000000000003 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.01934707798072618 TPSA: 161.86999999999998 AMES: 0.9453824996948242 BBB Martins: 0.149897600710392 Bioavailability Ma: 0.5515347599983216 Carcinogens Lagunin: 0.8716978549957275 ClinTox: 0.3973297134041786 Top Similarities: []
172	C7H14N2O	-1.65	-2.29026	4.012668027056585	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: N1CCC1CN[C@@H1](C)C=O FDA Approved: False Molecular Formula: C7H14N2O Molecular Weight: 142.202 DiffDock Confidence: -1.65 GNINA Minimized Affinity: -2.29026 GNINA Scored Affinity: -0.84462 Adjusted Dock Score: 0.6352390909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.012668027056585 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5459572307118739 Epoxide Ring Present: False PAINS: False logP: -0.4747000000000001 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5211168387722809 TPSA: 41.129999999999995 AMES: 0.6153601944446564 BBB Martins: 0.34823708087205885 Bioavailability Ma: 0.8571119427680969 Carcinogens Lagunin: 0.3158609926700592 ClinTox: 0.050940520130097866 Top Similarities: []
173	C7H15N3O2	-1.72	-2.41457	4.08754191739507	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)CCCC[C@H1]1COC=O FDA Approved: False Molecular Formula: C7H15N3O2 Molecular Weight: 173.21599999999998 DiffDock Confidence: -1.72 GNINA Minimized Affinity: -2.41457 GNINA Scored Affinity: -0.83192 Adjusted Dock Score: 0.6373895454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.08754191739507 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5456911619366752 Epoxide Ring Present: False PAINS: False logP: -0.6078000000000006 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.44007605616742995 TPSA: 67.59 AMES: 0.9760436058044434 BBB Martins: 0.6964129358530045 Bioavailability Ma: 0.9824189901351928 Carcinogens Lagunin: 0.7722066402435303 ClinTox: 0.39159043729305265 Top Similarities: []
174	C5H11N3O	-2.44	-2.70312	4.314014545687096	Moderate	0.13157894736842105	False	False
AI Model: v4 @ 0.7 SMILES: CNC=NN(C)CC=O FDA Approved: False Molecular Formula: C5H11N3O Molecular Weight: 129.16299999999998 DiffDock Confidence: -2.44 GNINA Minimized Affinity: -2.70312 GNINA Scored Affinity: -0.89265 Adjusted Dock Score: 0.6145054545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.314014545687096 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13157894736842105 Overall Score: 0.5455206198778731 Epoxide Ring Present: False PAINS: False logP: -0.7202000000000004 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2356633181015042 TPSA: 44.7 AMES: 0.5092003226280213 BBB Martins: 0.8462210774421692 Bioavailability Ma: 0.8766573309898377 Carcinogens Lagunin: 0.5162810236215591 ClinTox: 0.03707619085907936 Top Similarities: [ { "cid": 5324285, "canonical_smiles": "CCC(=NNC(=O)N)C", "iupac_name": "[(Z)-butan-2-ylideneamino]urea", "tanimoto_similarity": 0.13157894736842105 }, { "cid": 27826, "canonical_smiles": "CN1CCN(CC1)N=O", "iupac_name": "1-methyl-4-nitrosopiperazine", "tanimoto_similarity": 0.12121212121212122 }, { "cid": 80480, "canonical_smiles": "C1CN(C(=O)N1)CCN", "iupac_name": "1-(2-aminoethyl)imidazolidin-2-one", "tanimoto_similarity": 0.1 } ]
175	C9H21N2O2+	-2.07	-3.05031	5.147519096671886	Moderate	0.10416666666666667	False	False
AI Model: v3 @ 0.7 SMILES: NCC(C)C[C@H1](CC1C)C1OO[NH3+1] FDA Approved: False Molecular Formula: C9H21N2O2+ Molecular Weight: 189.279 DiffDock Confidence: -2.07 GNINA Minimized Affinity: -3.05031 GNINA Scored Affinity: 0.74483 Adjusted Dock Score: 0.6487868181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.147519096671886 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10416666666666667 Overall Score: 0.5451693407810289 Epoxide Ring Present: False PAINS: False logP: 0.10100000000000103 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.47573651640655845 TPSA: 72.12 AMES: 0.26128254160284997 BBB Martins: 0.8135872840881347 Bioavailability Ma: 0.8946186304092407 Carcinogens Lagunin: 0.16871064454317092 ClinTox: 0.002280338853597641 Top Similarities: [ { "cid": 440121, "canonical_smiles": "C[N+](C)(C)CCCCC(C(=O)O)N", "iupac_name": "[(5S)-5-amino-5-carboxypentyl]-trimethylazanium", "tanimoto_similarity": 0.10416666666666667 }, { "cid": 159660, "canonical_smiles": "C[N+](C)(C)CCCCC(C(=O)O)N", "iupac_name": "(5-amino-5-carboxypentyl)-trimethylazanium", "tanimoto_similarity": 0.10416666666666667 }, { "cid": 6992003, "canonical_smiles": "C[N+](C)(C)CCCCC(C(=O)[O-])[NH3+]", "iupac_name": "(2S)-2-azaniumyl-6-(trimethylazaniumyl)hexanoate", "tanimoto_similarity": 0.10204081632653061 } ]
176	C7H11NO	-1.92	-2.67066	4.163073089979235	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: N1CC=CC[C@H1]1CC=O FDA Approved: False Molecular Formula: C7H11NO Molecular Weight: 125.17099999999999 DiffDock Confidence: -1.92 GNINA Minimized Affinity: -2.67066 GNINA Scored Affinity: -0.03337 Adjusted Dock Score: 0.63903 Good Docking Quality: False Synthesis Accessibility Score: 4.163073089979235 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5450789868893503 Epoxide Ring Present: False PAINS: False logP: 0.49350000000000005 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.4296932365855353 TPSA: 29.1 AMES: 0.546445620059967 BBB Martins: 0.7988526225090027 Bioavailability Ma: 0.8544666290283203 Carcinogens Lagunin: 0.3399936109781265 ClinTox: 0.036366552114486694 Top Similarities: []
177	C17H35N7O2	-2.81	-4.59442	6.141432232909839	Difficult	0.10638297872340426	False	False
AI Model: v4 @ 0.7 SMILES: CCC=CNCNCCCNNNC(C1)CNC(C)ONCCC#CO1 FDA Approved: False Molecular Formula: C17H35N7O2 Molecular Weight: 369.51400000000024 DiffDock Confidence: -2.81 GNINA Minimized Affinity: -4.59442 GNINA Scored Affinity: 4.88336 Adjusted Dock Score: 0.6819736363636364 Good Docking Quality: False Synthesis Accessibility Score: 6.141432232909839 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.10638297872340426 Overall Score: 0.5449862608246556 Epoxide Ring Present: False PAINS: False logP: -0.7576999999999954 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.10962387598327357 TPSA: 102.67 AMES: 0.9802333235740661 BBB Martins: 0.295818679779768 Bioavailability Ma: 0.9015070199966431 Carcinogens Lagunin: 0.9042920351028443 ClinTox: 0.5600252449512482 Top Similarities: [ { "cid": 57940119, "canonical_smiles": "CNCCCCCCNC(=O)C1CN(C(C(=O)N1)CCCN=C(N)N)C", "iupac_name": "(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide", "tanimoto_similarity": 0.10638297872340426 }, { "cid": 163886133, "canonical_smiles": "CCCCCCNC=C(C(=O)NC(CC)(CC)NNC(=O)C(=CN)N)N", "iupac_name": "(E)-2-amino-N-[3-[2-[(E)-2,3-diaminoprop-2-enoyl]hydrazinyl]pentan-3-yl]-3-(hexylamino)prop-2-enamide", "tanimoto_similarity": 0.09195402298850575 }, { "cid": 167209948, "canonical_smiles": "CC(C)(CCNC(=O)CCN1CCN(CC1)CCC(=O)N)CN=C(N)N", "iupac_name": "3-[4-[3-[[4-(diaminomethylideneamino)-3,3-dimethylbutyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide", "tanimoto_similarity": 0.05555555555555555 } ]
178	C4H7NO	-1.07	-1.7316	4.169294971363083	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CCC=NC=O FDA Approved: False Molecular Formula: C4H7NO Molecular Weight: 85.10599999999998 DiffDock Confidence: -1.07 GNINA Minimized Affinity: -1.7316 GNINA Scored Affinity: -1.09456 Adjusted Dock Score: 0.6388454545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.169294971363083 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5448207683131436 Epoxide Ring Present: False PAINS: False logP: 0.6236 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.3568147955806332 TPSA: 29.43 AMES: 0.4987650543451309 BBB Martins: 0.9920961737632752 Bioavailability Ma: 0.9376575469970703 Carcinogens Lagunin: 0.37528932094573975 ClinTox: 0.013067765906453133 Top Similarities: []
179	C7H12N4O+	-1.14	-4.19423	7.351014047005145	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: N1N2NCC(C[NH2+1])=CC1O[C@@H1][C@@H1]2 FDA Approved: False Molecular Formula: C7H12N4O+ Molecular Weight: 168.20000000000002 DiffDock Confidence: -1.14 GNINA Minimized Affinity: -4.19423 GNINA Scored Affinity: -1.81019 Adjusted Dock Score: 0.7472831818181818 Good Docking Quality: False Synthesis Accessibility Score: 7.351014047005145 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.544600422692815 Epoxide Ring Present: False PAINS: False logP: -2.0548199999999976 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.3941860914650742 TPSA: 61.83 AMES: 0.9898116230964661 BBB Martins: 0.35383170023560523 Bioavailability Ma: 0.9516032218933106 Carcinogens Lagunin: 0.7104081735014915 ClinTox: 0.06335910515335855 Top Similarities: []
180	C14H23NO3	-1.53	-3.34315	5.650988554003558	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CCC(C)CNCC1C2(C(O)COO2)CC3C=C13 FDA Approved: False Molecular Formula: C14H23NO3 Molecular Weight: 253.34199999999998 DiffDock Confidence: -1.53 GNINA Minimized Affinity: -3.34315 GNINA Scored Affinity: 0.44859 Adjusted Dock Score: 0.6890977272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.650988554003558 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5445582215271937 Epoxide Ring Present: False PAINS: False logP: 1.2596999999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5719238871761154 TPSA: 50.72 AMES: 0.3790041536092758 BBB Martins: 0.9524760723114014 Bioavailability Ma: 0.8728202104568481 Carcinogens Lagunin: 0.0771380539983511 ClinTox: 0.35849801301956175 Top Similarities: []
181	C6H14N2O	-1.66	-2.66659	4.57276512914509	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NC(N1)(C)CC[C@H1]1CO FDA Approved: False Molecular Formula: C6H14N2O Molecular Weight: 130.191 DiffDock Confidence: -1.66 GNINA Minimized Affinity: -2.66659 GNINA Scored Affinity: -1.11102 Adjusted Dock Score: 0.651845 Good Docking Quality: False Synthesis Accessibility Score: 4.57276512914509 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5443044693523313 Epoxide Ring Present: False PAINS: False logP: -0.5944000000000007 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.44424741016222663 TPSA: 58.28 AMES: 0.18466281853616237 BBB Martins: 0.3416420489549637 Bioavailability Ma: 0.8902866959571838 Carcinogens Lagunin: 0.1512989288661629 ClinTox: 0.016266507731052114 Top Similarities: []
182	C22H34N7O9	-2.67	-4.92355	6.126663387592188	Difficult	0.0	False	True
AI Model: v2 @ 0.7 SMILES: N1CN=NC2(CC)C[NH1]2.[NH1]3[C@H1](C[C@H1](N)[C@H1](OO1)[C@@H1]3)C(=O)OC(=O)[C@@H1](C)OCCC=CONC(=O)C=[C@@H1]C=O FDA Approved: False Molecular Formula: C22H34N7O9 Molecular Weight: 540.5540000000004 DiffDock Confidence: -2.67 GNINA Minimized Affinity: -4.92355 GNINA Scored Affinity: 0.83321 Adjusted Dock Score: 0.7039340909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.126663387592188 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5436313060333049 Epoxide Ring Present: False PAINS: True logP: -1.0404099999999914 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 5.0 Lipinski: 2.0 QED: 0.014217296834075542 TPSA: 223.19999999999996 AMES: 0.9890724420547485 BBB Martins: 0.24410212226212025 Bioavailability Ma: 0.5986798584461213 Carcinogens Lagunin: 0.43732824325561526 ClinTox: 0.501242458820343 Top Similarities: []
183	C12H26NO5-	-2.57	-3.07866	3.8281938815266585	Easy	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCN(CC)[C@H1](C)CCCCOOCCOO[O-1] FDA Approved: False Molecular Formula: C12H26NO5- Molecular Weight: 264.3419999999999 DiffDock Confidence: -2.57 GNINA Minimized Affinity: -3.07866 GNINA Scored Affinity: 5.1566 Adjusted Dock Score: 0.6250754545454545 Good Docking Quality: False Synthesis Accessibility Score: 3.8281938815266585 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5434502925317308 Epoxide Ring Present: False PAINS: False logP: 1.0586999999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.28145771795166047 TPSA: 63.22 AMES: 0.6096488237380981 BBB Martins: 0.9295748591423034 Bioavailability Ma: 0.9015607476234436 Carcinogens Lagunin: 0.44219795018434527 ClinTox: 0.1087797962129116 Top Similarities: []
184	C12H24N8O3	-2.73	-4.18861	5.969667932650589	Moderate	0.13253012048192772	False	False
AI Model: v2 @ 0.4 SMILES: NNC=NN(NC)C[NH1]CN=[C@@H1]CO[C@H1][C@H1]CC[C@@H1](O[C@@H1])N=O FDA Approved: False Molecular Formula: C12H24N8O3 Molecular Weight: 328.37700000000007 DiffDock Confidence: -2.73 GNINA Minimized Affinity: -4.18861 GNINA Scored Affinity: -0.41575 Adjusted Dock Score: 0.6675277272727274 Good Docking Quality: False Synthesis Accessibility Score: 5.969667932650589 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13253012048192772 Overall Score: 0.5433354756295489 Epoxide Ring Present: False PAINS: False logP: -0.6546299999999963 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.05573064915736287 TPSA: 137.96 AMES: 0.9984789371490479 BBB Martins: 0.366974838078022 Bioavailability Ma: 0.9550822019577027 Carcinogens Lagunin: 0.9768893241882324 ClinTox: 0.42831302583217623 Top Similarities: [ { "cid": 162390774, "canonical_smiles": "C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)C(=O)NNC(=O)N", "iupac_name": "[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]urea", "tanimoto_similarity": 0.13253012048192772 } ]
185	C12H18N4OS	-1.21	-3.91068	6.943512437393442	Difficult	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N1N(N)CC2CN3[C@H1]=C1CCCCC=4S3(C=O)C=42 FDA Approved: False Molecular Formula: C12H18N4OS Molecular Weight: 266.36999999999995 DiffDock Confidence: -1.21 GNINA Minimized Affinity: -3.91068 GNINA Scored Affinity: -2.92736 Adjusted Dock Score: 0.7308945454545455 Good Docking Quality: False Synthesis Accessibility Score: 6.943512437393442 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5430034003811559 Epoxide Ring Present: False PAINS: False logP: 1.1624999999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.550763568345456 TPSA: 61.6 AMES: 0.4620682686567307 BBB Martins: 0.7067805647850036 Bioavailability Ma: 0.8942580223083496 Carcinogens Lagunin: 0.42406263053417204 ClinTox: 0.24997358173131942 Top Similarities: []
186	C6H13N3	-2.08	-3.0776	4.56506676444889	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: NN(N)CC1CC2[C@H1]1C2 FDA Approved: False Molecular Formula: C6H13N3 Molecular Weight: 127.19099999999997 DiffDock Confidence: -2.08 GNINA Minimized Affinity: -3.0776 GNINA Scored Affinity: 0.92302 Adjusted Dock Score: 0.6495272727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.56506676444889 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5429690213960853 Epoxide Ring Present: False PAINS: False logP: -0.3082000000000005 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3950365881917681 TPSA: 55.28 AMES: 0.7227395087480545 BBB Martins: 0.866072165966034 Bioavailability Ma: 0.9626465916633606 Carcinogens Lagunin: 0.6444406330585479 ClinTox: 0.11008241623640061 Top Similarities: []
187	C13H26N5O3	-1.61	-3.19953	5.950418239500569	Moderate	0.075	False	False
AI Model: v2 @ 0.1 SMILES: NNNCC(CC[NH1]CN[C@@H1]=[C@@H1]O[C@@H1][C@H1]C1C[C@@H1]CO)O1 FDA Approved: False Molecular Formula: C13H26N5O3 Molecular Weight: 300.3830000000001 DiffDock Confidence: -1.61 GNINA Minimized Affinity: -3.19953 GNINA Scored Affinity: 4.13481 Adjusted Dock Score: 0.6785695454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.950418239500569 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.075 Overall Score: 0.5423109103343308 Epoxide Ring Present: False PAINS: False logP: -1.3109299999999968 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.264761596469318 TPSA: 112.83000000000001 AMES: 0.9406195998191833 BBB Martins: 0.09939435869455338 Bioavailability Ma: 0.9235105872154236 Carcinogens Lagunin: 0.8905906319618225 ClinTox: 0.27619307935237886 Top Similarities: [ { "cid": 110191027, "canonical_smiles": "CCN(CC)C(=O)N1CC[N+](CC1)(C)CC(=O)NC(=O)N", "iupac_name": "4-[2-(carbamoylamino)-2-oxoethyl]-N,N-diethyl-4-methylpiperazin-4-ium-1-carboxamide", "tanimoto_similarity": 0.075 }, { "cid": 1789166, "canonical_smiles": "C1CCC(CC1)(C(=O)NC(CCC[NH+]=C(N)N)C(=O)[O-])[NH3+]", "iupac_name": "(2S)-2-[(1-azaniumylcyclohexanecarbonyl)amino]-5-(diaminomethylideneazaniumyl)pentanoate", "tanimoto_similarity": 0.07228915662650602 }, { "cid": 154219938, "canonical_smiles": "C(CCC[N+](=O)[O-])CCN=C(CCCCCN=C(N)N)[O-]", "iupac_name": "6-(diaminomethylideneamino)-N-(6-nitrohexyl)hexanimidate", "tanimoto_similarity": 0.06578947368421052 } ]
188	C7H22N8O4	-2.2	-3.82086	5.407657931603639	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNCCN(N)N(C)NNONOCC(O)N=CO FDA Approved: False Molecular Formula: C7H22N8O4 Molecular Weight: 282.305 DiffDock Confidence: -2.2 GNINA Minimized Affinity: -3.82086 GNINA Scored Affinity: 8.03519 Adjusted Dock Score: 0.6773118181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.407657931603639 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5423047277825455 Epoxide Ring Present: False PAINS: False logP: -3.4899999999999958 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 7.0 Lipinski: 2.0 QED: 0.06274199432185334 TPSA: 151.9 AMES: 0.9635492205619812 BBB Martins: 0.20805823504924775 Bioavailability Ma: 0.9428878545761108 Carcinogens Lagunin: 0.9303597807884216 ClinTox: 0.2703068435192108 Top Similarities: []
189	C7H15N5O2	-2.08	-3.62882	5.789762406330139	Moderate	0.06666666666666667	False	False
AI Model: v2 @ 0.1 SMILES: N1NNCC(CC[NH1]C2N[C@@H1]21)OC=O FDA Approved: False Molecular Formula: C7H15N5O2 Molecular Weight: 201.23000000000002 DiffDock Confidence: -2.08 GNINA Minimized Affinity: -3.62882 GNINA Scored Affinity: 34.97372 Adjusted Dock Score: 0.6745827272727274 Good Docking Quality: False Synthesis Accessibility Score: 5.789762406330139 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06666666666666667 Overall Score: 0.5420396081421586 Epoxide Ring Present: False PAINS: False logP: -2.6244999999999967 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.24633199358770055 TPSA: 96.36000000000001 AMES: 0.9969875812530518 BBB Martins: 0.3532728999853134 Bioavailability Ma: 0.958534586429596 Carcinogens Lagunin: 0.6539004176855088 ClinTox: 0.120514457396348 Top Similarities: [ { "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": 0.06666666666666667 }, { "cid": 9577155, "canonical_smiles": "CCCCCCN(C(=NN=O)N)N=O", "iupac_name": "1-hexyl-1,2-dinitrosoguanidine", "tanimoto_similarity": 0.03508771929824561 }, { "cid": 10778684, "canonical_smiles": "CCOC(=O)CCN=C(N)N=C(N)N", "iupac_name": "ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate", "tanimoto_similarity": 0.03508771929824561 } ]
190	C10H22N6O4	-3.27	-4.2247	5.235608103083745	Moderate	0.12162162162162163	False	False
AI Model: v2 @ 0.7 SMILES: NNCNN([C@@H1]C)O[NH1]CC[C@@H1]=[C@@H1]OCO[C@@H1]CN=O FDA Approved: False Molecular Formula: C10H22N6O4 Molecular Weight: 290.324 DiffDock Confidence: -3.27 GNINA Minimized Affinity: -4.2247 GNINA Scored Affinity: -1.5713 Adjusted Dock Score: 0.6421681818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.235608103083745 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12162162162162163 Overall Score: 0.5415279369120893 Epoxide Ring Present: False PAINS: False logP: -0.34561999999999937 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.08000880328635412 TPSA: 122.47 AMES: 0.9994632840156555 BBB Martins: 0.3548653110861778 Bioavailability Ma: 0.9664304733276368 Carcinogens Lagunin: 0.9941380500793457 ClinTox: 0.4124303311109543 Top Similarities: [ { "cid": 44176481, "canonical_smiles": "C(CCO[N+](=O)[O-])CNC(=O)C(CCCN=C(N)N)N", "iupac_name": "4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butyl nitrate", "tanimoto_similarity": 0.12162162162162163 }, { "cid": 44317527, "canonical_smiles": "CN(CC(=O)O)NC(=O)CC(CC(CN=C(N)N)O)N", "iupac_name": "2-[[[(3R,5R)-3-amino-6-(diaminomethylideneamino)-5-hydroxyhexanoyl]amino]-methylamino]acetic acid", "tanimoto_similarity": 0.10810810810810811 }, { "cid": 139061036, "canonical_smiles": "C1CCC(C(C1)C(=O)[O-])C(=O)[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N", "iupac_name": "(1R,2S)-cyclohexane-1,2-dicarboxylate;diaminomethylideneazanium", "tanimoto_similarity": 0.08620689655172414 } ]
191	C9H15N	-2.16	-3.16934	4.653157052979488	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: CCC(C)N[C@H1][C@@H1]C#CC FDA Approved: False Molecular Formula: C9H15N Molecular Weight: 137.22599999999997 DiffDock Confidence: -2.16 GNINA Minimized Affinity: -3.16934 GNINA Scored Affinity: 4.1545 Adjusted Dock Score: 0.6496972727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.653157052979488 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5411219594287386 Epoxide Ring Present: False PAINS: False logP: 1.76388 Hydrogen Bond Acceptors: 1.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.4596729783852287 TPSA: 12.03 AMES: 0.05496832802891731 BBB Martins: 0.8173487901687622 Bioavailability Ma: 0.8215743184089661 Carcinogens Lagunin: 0.5740365147590637 ClinTox: 0.018037076853215695 Top Similarities: []
192	C17H34N3O3P	-2.23	-3.44012	4.911215757009905	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N12N(C)NCCCC[C@@H1]=C1CCCCCC(OC=O)CCC.PO2 FDA Approved: False Molecular Formula: C17H34N3O3P Molecular Weight: 359.4510000000001 DiffDock Confidence: -2.23 GNINA Minimized Affinity: -3.44012 GNINA Scored Affinity: -1.2486 Adjusted Dock Score: 0.6585054545454545 Good Docking Quality: False Synthesis Accessibility Score: 4.911215757009905 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5411126397432142 Epoxide Ring Present: False PAINS: False logP: 3.7215000000000034 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.34467896383962027 TPSA: 54.040000000000006 AMES: 0.937435257434845 BBB Martins: 0.6861151337623597 Bioavailability Ma: 0.806646192073822 Carcinogens Lagunin: 0.8498625993728638 ClinTox: 0.7860859572887421 Top Similarities: []
193	C15H25N9O5	-2.32	-5.59262	7.646577867616582	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: N1=CN=CNNNCC2CCNN[C@@H1][C@@H1]([C@H1]O3)O[C@@H1]1OC2=O.[NH1][C@@H1]OC[C@H1]3C=N FDA Approved: False Molecular Formula: C15H25N9O5 Molecular Weight: 411.4230000000001 DiffDock Confidence: -2.32 GNINA Minimized Affinity: -5.59262 GNINA Scored Affinity: -1.74865 Adjusted Dock Score: 0.7518463636363637 Good Docking Quality: False Synthesis Accessibility Score: 7.646577867616582 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5409984059721568 Epoxide Ring Present: False PAINS: False logP: -2.241359999999993 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.19744393439992272 TPSA: 186.51000000000002 AMES: 0.976875650882721 BBB Martins: 0.2585820570588112 Bioavailability Ma: 0.8357073783874511 Carcinogens Lagunin: 0.37759910225868226 ClinTox: 0.7955070853233337 Top Similarities: []
194	CH7N4O-	-1.52	-2.56175	5.4005705482861615	Moderate	0.09090909090909091	False	False
AI Model: v1 @ 0.4 SMILES: NN(N)NC[O-1] FDA Approved: False Molecular Formula: CH7N4O- Molecular Weight: 91.094 DiffDock Confidence: -1.52 GNINA Minimized Affinity: -2.56175 GNINA Scored Affinity: 1.61764 Adjusted Dock Score: 0.6540795454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.4005705482861615 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09090909090909091 Overall Score: 0.5409976115532369 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 } ]
195	C10H26N8O	-2.65	-3.13332	4.693050998478709	Moderate	0.11475409836065574	False	False
AI Model: v4 @ 0.7 SMILES: CNCCCNN(C)NNNC(N)NCC=CC=O FDA Approved: False Molecular Formula: C10H26N8O Molecular Weight: 274.37300000000005 DiffDock Confidence: -2.65 GNINA Minimized Affinity: -3.13332 GNINA Scored Affinity: 2.54508 Adjusted Dock Score: 0.62356 Good Docking Quality: False Synthesis Accessibility Score: 4.693050998478709 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.11475409836065574 Overall Score: 0.5404593147879049 Epoxide Ring Present: False PAINS: False logP: -2.866899999999996 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.06250779338564316 TPSA: 118.50999999999999 AMES: 0.9946836948394775 BBB Martins: 0.3402697242796421 Bioavailability Ma: 0.9380104184150696 Carcinogens Lagunin: 0.9854804515838623 ClinTox: 0.14989402899518608 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": 0.11475409836065574 }, { "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": 0.07017543859649122 } ]
196	C19H35N5O3	-1.83	-4.22318	7.364896617884219	Difficult	0.11702127659574468	True	False
AI Model: v1 @ 0.7 SMILES: N1N(N)CC2CC[C@H1](CCOCC)C3OC32NC(C4)CCCCC45N(C5)O1 FDA Approved: False Molecular Formula: C19H35N5O3 Molecular Weight: 381.5210000000003 DiffDock Confidence: -1.83 GNINA Minimized Affinity: -4.22318 GNINA Scored Affinity: 0.07546 Adjusted Dock Score: 0.7140990909090909 Good Docking Quality: False Synthesis Accessibility Score: 7.364896617884219 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.11702127659574468 Overall Score: 0.540275453516177 Epoxide Ring Present: True PAINS: False logP: 1.0515000000000008 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.37845738411191066 TPSA: 87.32000000000001 AMES: 0.8693476319313049 BBB Martins: 0.7028981566429138 Bioavailability Ma: 0.944402551651001 Carcinogens Lagunin: 0.13427862972021104 ClinTox: 0.7467339277267456 Top Similarities: [ { "cid": 22252016, "canonical_smiles": "CCC(C)NC(=O)CN(C(=O)CNCCN1CCCC1)C(=O)CNC2CC2", "iupac_name": "N-[2-(butan-2-ylamino)-2-oxoethyl]-N-[2-(cyclopropylamino)acetyl]-2-(2-pyrrolidin-1-ylethylamino)acetamide", "tanimoto_similarity": 0.11702127659574468 }, { "cid": 44506074, "canonical_smiles": "CCCN(C)CC1C(CN(C(=O)CCCN2C(=CN=N2)CO1)C(C)CO)C", "iupac_name": "(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one", "tanimoto_similarity": 0.09174311926605505 }, { "cid": 54631268, "canonical_smiles": "CCCN(C)CC1C(CN(C(=O)CCCN2C=C(CO1)N=N2)C(C)CO)C", "iupac_name": "(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one", "tanimoto_similarity": 0.09174311926605505 } ]
197	C13H28NO3-	-2.38	-3.15267	4.34886335913078	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(N)C[C@H1](C)C(C)CCCCOOC[O-1] FDA Approved: False Molecular Formula: C13H28NO3- Molecular Weight: 246.3709999999999 DiffDock Confidence: -2.38 GNINA Minimized Affinity: -3.15267 GNINA Scored Affinity: -1.06214 Adjusted Dock Score: 0.6379395454545455 Good Docking Quality: False Synthesis Accessibility Score: 4.34886335913078 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5402415187869928 Epoxide Ring Present: False PAINS: False logP: 1.8222999999999998 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.26123987690320266 TPSA: 67.54 AMES: 0.05503162015229464 BBB Martins: 0.9665274739265441 Bioavailability Ma: 0.9206302881240844 Carcinogens Lagunin: 0.4358526527881622 ClinTox: 0.04908978305757046 Top Similarities: []
198	C8H19N3O7	-1.98	-3.42069	5.758359932867638	Moderate	0.06896551724137931	False	False
AI Model: v2 @ 1.0 SMILES: N1NNCC(CCCC1O[C@@H1](O)OCO)OOO FDA Approved: False Molecular Formula: C8H19N3O7 Molecular Weight: 269.25399999999996 DiffDock Confidence: -1.98 GNINA Minimized Affinity: -3.42069 GNINA Scored Affinity: 3.53942 Adjusted Dock Score: 0.6701222727272728 Good Docking Quality: False Synthesis Accessibility Score: 5.758359932867638 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06896551724137931 Overall Score: 0.5401829730174312 Epoxide Ring Present: False PAINS: False logP: -1.8560999999999974 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.18513962784983132 TPSA: 133.70000000000002 AMES: 0.9850509524345398 BBB Martins: 0.3424113690853119 Bioavailability Ma: 0.9653242945671081 Carcinogens Lagunin: 0.7548021078109741 ClinTox: 0.4842731118202209 Top Similarities: [ { "cid": 18639730, "canonical_smiles": "CC(C(=O)O)N.C(C(C(=O)O)N)O.C(C(=O)O)N", "iupac_name": "2-aminoacetic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid", "tanimoto_similarity": 0.06896551724137931 }, { "cid": 21972343, "canonical_smiles": "CC(C(=O)O)N.C(C(C(=O)O)N)O.C(C(=O)O)N", "iupac_name": "2-aminoacetic acid;2-amino-3-hydroxypropanoic acid;2-aminopropanoic acid", "tanimoto_similarity": 0.06896551724137931 }, { "cid": 87756120, "canonical_smiles": "CC(C(=O)O)N.C(C(C(=O)O)N)O.C(C(=O)O)N", "iupac_name": "2-aminoacetic acid;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-2-aminopropanoic acid", "tanimoto_similarity": 0.06896551724137931 } ]
199	C12H21N4O5P-	-2.61	-3.86271	5.6308889753948925	Moderate	0.09523809523809523	True	False
AI Model: v1 @ 1.0 SMILES: NN(N)NCCOC[C@H1]C1=C2CO2.POC=COCC1=C[O-1] FDA Approved: False Molecular Formula: C12H21N4O5P- Molecular Weight: 332.2970000000001 DiffDock Confidence: -2.61 GNINA Minimized Affinity: -3.86271 GNINA Scored Affinity: 17.32471 Adjusted Dock Score: 0.6587140909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.6308889753948925 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09523809523809523 Overall Score: 0.5395412294789591 Epoxide Ring Present: True PAINS: False logP: -1.4157099999999991 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.09840905233933726 TPSA: 130.59 AMES: 0.9862213373184204 BBB Martins: 0.38317718878388407 Bioavailability Ma: 0.9085603594779968 Carcinogens Lagunin: 0.8695318818092346 ClinTox: 0.28644106090068816 Top Similarities: [ { "cid": 89669664, "canonical_smiles": "CC(C)(C)OC(=O)N1CCC(C1)C(=O)NC(=NC(=O)OP)N", "iupac_name": "tert-butyl (3S)-3-[(N'-phosphanyloxycarbonylcarbamimidoyl)carbamoyl]pyrrolidine-1-carboxylate", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 136045461, "canonical_smiles": "CCOC(=O)C1=CN2CC(CNC2=N1)CNP(=O)(O)OCC", "iupac_name": "ethoxy-N-[(2-ethoxycarbonyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phosphonamidic acid", "tanimoto_similarity": 0.08695652173913043 }, { "cid": 135446205, "canonical_smiles": "CC1=NC=C(C(=C1O)C(=NCCCCN)N)COP(=O)(O)O", "iupac_name": "[4-[N'-(4-aminobutyl)carbamimidoyl]-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate", "tanimoto_similarity": 0.07954545454545454 } ]
200	C7H15N5	-1.44	-2.61151	5.058967283666135	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NC(N)NCCC1N[C@H1]1C2C=N2 FDA Approved: False Molecular Formula: C7H15N5 Molecular Weight: 169.23200000000003 DiffDock Confidence: -1.44 GNINA Minimized Affinity: -2.61151 GNINA Scored Affinity: -0.84727 Adjusted Dock Score: 0.6603413636363635 Good Docking Quality: False Synthesis Accessibility Score: 5.058967283666135 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5390226133932777 Epoxide Ring Present: False PAINS: False logP: -2.0394999999999976 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.2813618439449073 TPSA: 98.36999999999999 AMES: 0.9267396688461303 BBB Martins: 0.1904015035368502 Bioavailability Ma: 0.936290979385376 Carcinogens Lagunin: 0.38122035264968873 ClinTox: 0.09797227074741385 Top Similarities: []
201	C27H60N11O2	-2.67	-4.72571	6.075920189275252	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNC[C@H1]CNNNCCNNNC(C)CC1COCCC12NCNCC2COCCNCNC3CCCCC3 FDA Approved: False Molecular Formula: C27H60N11O2 Molecular Weight: 570.8520000000001 DiffDock Confidence: -2.67 GNINA Minimized Affinity: -4.72571 GNINA Scored Affinity: 2.29193 Adjusted Dock Score: 0.6949413636363636 Good Docking Quality: False Synthesis Accessibility Score: 6.075920189275252 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5389136599352974 Epoxide Ring Present: False PAINS: False logP: -1.5859099999999993 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.04130207776061169 TPSA: 150.79 AMES: 0.6806215882301331 BBB Martins: 0.27989560887217524 Bioavailability Ma: 0.5384023725986481 Carcinogens Lagunin: 0.4306307822465897 ClinTox: 0.2802667930722237 Top Similarities: []
202	C19H33N4O7-	-2.84	-4.37344	6.227456807413553	Difficult	0.12727272727272726	False	False
AI Model: v1 @ 0.4 SMILES: NC(N)N1COCC[C@H1](CC=CC2C)C2C(OCCC3=O)C31NOOC(COC)[O-1] FDA Approved: False Molecular Formula: C19H33N4O7- Molecular Weight: 429.49400000000026 DiffDock Confidence: -2.84 GNINA Minimized Affinity: -4.37344 GNINA Scored Affinity: -1.41329 Adjusted Dock Score: 0.6704290909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.227456807413553 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.12727272727272726 Overall Score: 0.5387041113504059 Epoxide Ring Present: False PAINS: False logP: -1.4644999999999941 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.1881303793266781 TPSA: 153.59 AMES: 0.9661348462104797 BBB Martins: 0.580462646484375 Bioavailability Ma: 0.9399413228034973 Carcinogens Lagunin: 0.14421406015753746 ClinTox: 0.7006689190864563 Top Similarities: [ { "cid": 91434868, "canonical_smiles": "CC1=C[N+](C(=O)NC1=O)(C2CC(C(O2)CO)O)C3CN(CC(O3)CO)CCCCN", "iupac_name": "1-[4-(4-aminobutyl)-6-(hydroxymethyl)morpholin-2-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione", "tanimoto_similarity": 0.12727272727272726 }, { "cid": 59933156, "canonical_smiles": "CC(CCC(C(=O)O)N)C[N+]1=CC(=C(C(=C1)CCC(C(O)O)N)CC(C(=O)O)N)O", "iupac_name": "2-amino-6-[4-(2-amino-2-carboxyethyl)-3-(3-amino-4,4-dihydroxybutyl)-5-hydroxypyridin-1-ium-1-yl]-5-methylhexanoic acid", "tanimoto_similarity": 0.10679611650485436 }, { "cid": 102026523, "canonical_smiles": "C1=C(C(=C(C=[N+]1CCCCCC(C(=O)O)[NH3+])O)CC(C(=O)O)N)CCC(C(=O)O)[NH3+]", "iupac_name": "[(1S)-3-[4-[(2S)-2-amino-2-carboxyethyl]-1-[(6S)-6-azaniumyl-6-carboxyhexyl]-5-hydroxypyridin-1-ium-3-yl]-1-carboxypropyl]azanium", "tanimoto_similarity": 0.08823529411764706 } ]
203	C30H58N6O4	-3.57	-3.91594	4.673464299910336	Moderate	0.1452991452991453	False	False
AI Model: v4 @ 0.4 SMILES: CCCCCNCCNCNNOC(N(C)C1CCCCC1)NCCC#CCC(CCC=O)CCOCCC=O FDA Approved: False Molecular Formula: C30H58N6O4 Molecular Weight: 566.8320000000006 DiffDock Confidence: -3.57 GNINA Minimized Affinity: -3.91594 GNINA Scored Affinity: 1.64807 Adjusted Dock Score: 0.6131336363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.673464299910336 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1452991452991453 Overall Score: 0.538699195433228 Epoxide Ring Present: False PAINS: False logP: 2.8514000000000044 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.03342040092352226 TPSA: 115.99000000000001 AMES: 0.7680512547492981 BBB Martins: 0.39194491505622864 Bioavailability Ma: 0.4841057538986206 Carcinogens Lagunin: 0.5952414810657501 ClinTox: 0.4527777314186096 Top Similarities: [ { "cid": 144840230, "canonical_smiles": "CCNC(=O)CN.CC=CC(=CC=C)C.CC(C)C.CN.C1CNCCC1C=O.C1=CC(=C(C=C1O)O)C(N)N", "iupac_name": "2-amino-N-ethylacetamide;4-(diaminomethyl)benzene-1,3-diol;methanamine;(3Z,5Z)-4-methylhepta-1,3,5-triene;2-methylpropane;piperidine-4-carbaldehyde", "tanimoto_similarity": 0.1452991452991453 }, { "cid": 140515779, "canonical_smiles": "CC(C)(C)OC(=O)CNC(=O)C1CCC(CC1)C2CNC(NC2)NC3CCC(CC3)OCCN(C)CCN(C)C", "iupac_name": "tert-butyl 2-[[4-[2-[[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate", "tanimoto_similarity": 0.09482758620689655 }, { "cid": 145798930, "canonical_smiles": "CC1CC(C(C(C1)(CN)NN2C(CC(N(C2(C)C)C(=O)O)(C)C)C)N3C(CC(N(C3(C)C)C(=O)O)(C)C)C)(C)C", "iupac_name": "3-[2-(aminomethyl)-2-[(3-carboxy-2,2,4,4,6-pentamethyl-1,3-diazinan-1-yl)amino]-4,6,6-trimethylcyclohexyl]-2,2,4,6,6-pentamethyl-1,3-diazinane-1-carboxylic acid", "tanimoto_similarity": 0.08490566037735849 } ]
204	C15H31N6O2P-	-2.48	-4.2931	5.799732288241306	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N=1N(N)NCOCC[C@H1]C=1CNCCCCCCC2C=[NH1].PC2[O-1] FDA Approved: False Molecular Formula: C15H31N6O2P- Molecular Weight: 358.42699999999996 DiffDock Confidence: -2.48 GNINA Minimized Affinity: -4.2931 GNINA Scored Affinity: -0.9189 Adjusted Dock Score: 0.6847772727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.799732288241306 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5384445097562538 Epoxide Ring Present: False PAINS: False logP: -0.027839999999998588 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.17809856670710575 TPSA: 121.82 AMES: 0.8923651695251464 BBB Martins: 0.249581977725029 Bioavailability Ma: 0.7949790835380555 Carcinogens Lagunin: 0.7787957787513733 ClinTox: 0.4488492250442505 Top Similarities: []
205	C23H48N7O2	-2.4	-3.57447	4.994303925721258	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNCCCNNC(N)NCC(N(CCCC)CC)CNC(C)([C@@H1]C=CCCC=O)C=O FDA Approved: False Molecular Formula: C23H48N7O2 Molecular Weight: 454.68400000000025 DiffDock Confidence: -2.4 GNINA Minimized Affinity: -3.57447 GNINA Scored Affinity: 2.10351 Adjusted Dock Score: 0.6561122727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.994303925721258 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5377106678122548 Epoxide Ring Present: False PAINS: False logP: 0.2993900000000058 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.05597252196530637 TPSA: 123.54999999999998 AMES: 0.8491801023483276 BBB Martins: 0.18800758719444274 Bioavailability Ma: 0.6383818000555038 Carcinogens Lagunin: 0.8311074256896973 ClinTox: 0.38285272717475893 Top Similarities: []
206	C22H46BN9O	-2.66	-5.5054	7.192280084922056	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: C1NC=NCC(N)CNCN(NNCB2C=CCC)C2N[C@H1](CC)C(NC3)CCCCC3O1 FDA Approved: False Molecular Formula: C22H46BN9O Molecular Weight: 463.4840000000003 DiffDock Confidence: -2.66 GNINA Minimized Affinity: -5.5054 GNINA Scored Affinity: -1.1628 Adjusted Dock Score: 0.7308818181818182 Good Docking Quality: False Synthesis Accessibility Score: 7.192280084922056 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5374669577088028 Epoxide Ring Present: False PAINS: False logP: -0.5350999999999944 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.27684551739071456 TPSA: 123.03 AMES: 0.740256917476654 BBB Martins: 0.1607146430760622 Bioavailability Ma: 0.6306782484054565 Carcinogens Lagunin: 0.2401750672608614 ClinTox: 0.4696966394782066 Top Similarities: []
207	C9H18N6O2	-2.44	-4.1843	5.761213851602524	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: C1NCCN=CNC2NC2NN1COCC=O FDA Approved: False Molecular Formula: C9H18N6O2 Molecular Weight: 242.283 DiffDock Confidence: -2.44 GNINA Minimized Affinity: -4.1843 GNINA Scored Affinity: 2.2828 Adjusted Dock Score: 0.6818318181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.761213851602524 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.537385929560348 Epoxide Ring Present: False PAINS: False logP: -2.599999999999996 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.24357439291826477 TPSA: 99.93 AMES: 0.9850826859474182 BBB Martins: 0.2345709165558219 Bioavailability Ma: 0.9057976603507996 Carcinogens Lagunin: 0.5863806247711182 ClinTox: 0.07407077867537737 Top Similarities: []
208	C3H6N3O-	-1.17	-2.46853	5.59517176466173	Moderate	0.030303030303030304	False	False
AI Model: v1 @ 1.0 SMILES: NC=NC=NC[O-1] FDA Approved: False Molecular Formula: C3H6N3O- Molecular Weight: 100.101 DiffDock Confidence: -1.17 GNINA Minimized Affinity: -2.46853 GNINA Scored Affinity: 2.5657 Adjusted Dock Score: 0.6673422727272726 Good Docking Quality: False Synthesis Accessibility Score: 5.59517176466173 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.030303030303030304 Overall Score: 0.5362030037145877 Epoxide Ring Present: False PAINS: False logP: -1.6805 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.33219327070931925 TPSA: 73.8 AMES: 0.7757038712501526 BBB Martins: 0.7525572896003723 Bioavailability Ma: 0.9015663743019104 Carcinogens Lagunin: 0.38617301881313326 ClinTox: 0.04963534390553832 Top Similarities: [ { "cid": 20242341, "canonical_smiles": "C1=C(C(=O)NN1)[NH3+]", "iupac_name": "(3-oxo-1,2-dihydropyrazol-4-yl)azanium", "tanimoto_similarity": 0.030303030303030304 }, { "cid": 91605683, "canonical_smiles": "C1C[N+](=O)C(=N1)N", "iupac_name": "1-oxo-4,5-dihydroimidazol-1-ium-2-amine", "tanimoto_similarity": 0.029411764705882353 }, { "cid": 199860, "canonical_smiles": "C[N+]1=NOC(=C1)N", "iupac_name": "3-methyloxadiazol-3-ium-5-amine", "tanimoto_similarity": 0.02857142857142857 } ]
209	C16H32N2O3	-2.11	-3.06181	4.831135384261516	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(N)C[C@H1][C@@H1]C(CCC)COCN(C)COCC=O FDA Approved: False Molecular Formula: C16H32N2O3 Molecular Weight: 300.443 DiffDock Confidence: -2.11 GNINA Minimized Affinity: -3.06181 GNINA Scored Affinity: -0.73373 Adjusted Dock Score: 0.6473095454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.831135384261516 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5356148626729764 Epoxide Ring Present: False PAINS: False logP: 2.0175799999999997 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2846601575374298 TPSA: 64.78999999999999 AMES: 0.2947057217359543 BBB Martins: 0.7055388450622558 Bioavailability Ma: 0.8606636643409729 Carcinogens Lagunin: 0.496560725569725 ClinTox: 0.17075245678424836 Top Similarities: []
210	C8H16N2O3	-1.72	-2.77903	5.025762633928991	Moderate	0.0	True	False
AI Model: v1 @ 0.4 SMILES: NC(C)(O)CC[C@H1](O1)C1(CN)C=O FDA Approved: False Molecular Formula: C8H16N2O3 Molecular Weight: 188.22699999999998 DiffDock Confidence: -1.72 GNINA Minimized Affinity: -2.77903 GNINA Scored Affinity: -1.02055 Adjusted Dock Score: 0.6539559090909092 Good Docking Quality: False Synthesis Accessibility Score: 5.025762633928991 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5356099490440023 Epoxide Ring Present: True PAINS: False logP: -1.2709999999999997 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.28345037744068907 TPSA: 101.87 AMES: 0.6414977610111237 BBB Martins: 0.69517742395401 Bioavailability Ma: 0.868546187877655 Carcinogens Lagunin: 0.18720346093177795 ClinTox: 0.09922982100397348 Top Similarities: []
211	C18H38N6O3	-1.99	-3.86896	6.094702684880469	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: NN(N)NCOCC[C@H1](CCCC1)CC21OCNC[NH1]OCCCC23CC3 FDA Approved: False Molecular Formula: C18H38N6O3 Molecular Weight: 386.54100000000017 DiffDock Confidence: -1.99 GNINA Minimized Affinity: -3.86896 GNINA Scored Affinity: -2.36425 Adjusted Dock Score: 0.6899981818181817 Good Docking Quality: False Synthesis Accessibility Score: 6.094702684880469 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5352832029622522 Epoxide Ring Present: False PAINS: False logP: 0.8401000000000014 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.1957241016096455 TPSA: 119.06000000000002 AMES: 0.9387921094894409 BBB Martins: 0.46678699254989625 Bioavailability Ma: 0.9385438203811646 Carcinogens Lagunin: 0.3888636603951454 ClinTox: 0.6849774181842804 Top Similarities: []
212	C23H45N3O4S2	-2.28	-3.89938	5.713151172007777	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: C1CCC1C[C@H1][C@@H1]C(CCC)CCC(C(=CC)CS=NO)CON(OC)COSCNC FDA Approved: False Molecular Formula: C23H45N3O4S2 Molecular Weight: 491.7640000000002 DiffDock Confidence: -2.28 GNINA Minimized Affinity: -3.89938 GNINA Scored Affinity: 2.4684 Adjusted Dock Score: 0.6768809090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.713151172007777 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.535235898197807 Epoxide Ring Present: False PAINS: False logP: 5.326080000000005 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 3.0 QED: 0.050049316746732055 TPSA: 75.55000000000001 AMES: 0.7216457486152649 BBB Martins: 0.7624154210090637 Bioavailability Ma: 0.7518996477127076 Carcinogens Lagunin: 0.3060554087162018 ClinTox: 0.4914210498332977 Top Similarities: []
213	C10H21N3O2	-1.81	-3.00067	5.22216256334965	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: CCC=NCCNC[N+1]C(C)COC[O-1] FDA Approved: False Molecular Formula: C10H21N3O2 Molecular Weight: 215.29699999999997 DiffDock Confidence: -1.81 GNINA Minimized Affinity: -3.00067 GNINA Scored Affinity: 4.39722 Adjusted Dock Score: 0.6595304545454544 Good Docking Quality: False Synthesis Accessibility Score: 5.22216256334965 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.534868960713442 Epoxide Ring Present: False PAINS: False logP: -0.6583999999999981 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.29868586493786425 TPSA: 70.78 AMES: 0.727879524230957 BBB Martins: 0.4789045423269272 Bioavailability Ma: 0.8622286200523377 Carcinogens Lagunin: 0.5747642189264297 ClinTox: 0.05335852168500423 Top Similarities: []
214	C11H24N7O4	-1.9	-3.74378	6.0879060005531125	Difficult	0.0	False	False
AI Model: v2 @ 0.1 SMILES: NNNCN(CC)C[NH1]C1N[C@@H1]1OOC2[C@H1]CC[C@@H1](O2)N=O FDA Approved: False Molecular Formula: C11H24N7O4 Molecular Weight: 318.3580000000001 DiffDock Confidence: -1.9 GNINA Minimized Affinity: -3.74378 GNINA Scored Affinity: 1.75384 Adjusted Dock Score: 0.6888081818181819 Good Docking Quality: False Synthesis Accessibility Score: 6.0879060005531125 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5346607403917492 Epoxide Ring Present: False PAINS: False logP: -1.5823099999999952 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.07551641070407944 TPSA: 144.41 AMES: 0.9997003674507141 BBB Martins: 0.4493327736854553 Bioavailability Ma: 0.9781955361366272 Carcinogens Lagunin: 0.981644070148468 ClinTox: 0.5584286689758301 Top Similarities: []
215	C6H16N5O2+	-1.77	-2.45642	5.262264269239596	Moderate	0.1	False	True
AI Model: v2 @ 1.0 SMILES: CCC=NN=NCC=O.O.[NH1][C@@H1][NH3+1] FDA Approved: False Molecular Formula: C6H16N5O2+ Molecular Weight: 190.227 DiffDock Confidence: -1.77 GNINA Minimized Affinity: -2.45642 GNINA Scored Affinity: 0.33331 Adjusted Dock Score: 0.6367918181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.262264269239596 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1 Overall Score: 0.5341976980573019 Epoxide Ring Present: False PAINS: True logP: -1.1609099999999997 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.25398321043197436 TPSA: 137.09 AMES: 0.9781057476997376 BBB Martins: 0.16269921958446504 Bioavailability Ma: 0.7911956071853637 Carcinogens Lagunin: 0.8520343184471131 ClinTox: 0.01873186230659485 Top Similarities: [ { "cid": 425320, "canonical_smiles": "C[N+](C)(C)CCN=C(N)N[N+](=O)[O-]", "iupac_name": "2-[[amino(nitramido)methylidene]amino]ethyl-trimethylazanium", "tanimoto_similarity": 0.1 }, { "cid": 6331961, "canonical_smiles": "CN(C)CCCN=C(N)N[N+](=O)O", "iupac_name": "[[N'-[3-(dimethylamino)propyl]carbamimidoyl]amino]-hydroxy-oxoazanium", "tanimoto_similarity": 0.1 }, { "cid": 44569167, "canonical_smiles": "C(CN)CN(CCCN)N(N=O)[O-]", "iupac_name": "N-[bis(3-aminopropyl)amino]-N-oxidonitrous amide", "tanimoto_similarity": 0.09090909090909091 } ]
216	C14H29NO3-	-2.44	-3.00831	4.349035317142217	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(C)CN[C@@H1]C(CCCC)OCCOC[O-1] FDA Approved: False Molecular Formula: C14H29NO3- Molecular Weight: 259.38999999999993 DiffDock Confidence: -2.44 GNINA Minimized Affinity: -3.00831 GNINA Scored Affinity: -1.1906 Adjusted Dock Score: 0.6283777272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.349035317142217 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5340225156796679 Epoxide Ring Present: False PAINS: False logP: 1.6936899999999997 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.4038597028627896 TPSA: 53.55 AMES: 0.06252086386084557 BBB Martins: 0.8710714697837829 Bioavailability Ma: 0.838504695892334 Carcinogens Lagunin: 0.4613508939743042 ClinTox: 0.029612116515636444 Top Similarities: []
217	C4H9N5O5	-1.8	-3.11432	5.969728355156195	Moderate	0.08	False	False
AI Model: v2 @ 0.7 SMILES: N12NN=N1.C.[NH1][C@@H1](O2)OOO[C@@H1]C=O FDA Approved: False Molecular Formula: C4H9N5O5 Molecular Weight: 207.146 DiffDock Confidence: -1.8 GNINA Minimized Affinity: -3.11432 GNINA Scored Affinity: -0.6709 Adjusted Dock Score: 0.6651963636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.969728355156195 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08 Overall Score: 0.5339392284712765 Epoxide Ring Present: False PAINS: False logP: -1.5221099999999994 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.18900867032374646 TPSA: 124.29000000000002 AMES: 0.9953303933143616 BBB Martins: 0.8135786771774292 Bioavailability Ma: 0.9171108722686767 Carcinogens Lagunin: 0.6243120729923248 ClinTox: 0.2546751335263252 Top Similarities: [ { "cid": 158030599, "canonical_smiles": "C.C(C(=O)N=C(N)N)([N+](=O)[O-])[N+](=O)[O-]", "iupac_name": "N-(diaminomethylidene)-2,2-dinitroacetamide;methane", "tanimoto_similarity": 0.08 }, { "cid": 119095833, "canonical_smiles": "CC(CN[N+](=O)[O-])NC(=O)N[N+](=O)[O-]", "iupac_name": "1-(1-nitramidopropan-2-yl)-3-nitrourea", "tanimoto_similarity": 0.05357142857142857 }, { "cid": 15920414, "canonical_smiles": "C(=O)(N)NC(=O)N.C(=O)(N)NC(=O)O", "iupac_name": "carbamoylcarbamic acid;carbamoylurea", "tanimoto_similarity": 0.045454545454545456 } ]
218	C26H52N7O3	-2.99	-4.0577	4.945795683341242	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CCCCC(CNCNNNCCNCCCCC)CC=C(C)C#COC[C@@H1]CNONCCC=O FDA Approved: False Molecular Formula: C26H52N7O3 Molecular Weight: 510.7480000000004 DiffDock Confidence: -2.99 GNINA Minimized Affinity: -4.0577 GNINA Scored Affinity: 9.55072 Adjusted Dock Score: 0.6485772727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.945795683341242 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5338908787540331 Epoxide Ring Present: False PAINS: False logP: 1.8514900000000039 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 7.0 Lipinski: 2.0 QED: 0.02899480820339269 TPSA: 119.74000000000001 AMES: 0.9009409308433532 BBB Martins: 0.23235818073153497 Bioavailability Ma: 0.45422104001045227 Carcinogens Lagunin: 0.8468879222869873 ClinTox: 0.39204121530056 Top Similarities: []
219	C11H25NO2+	-2.28	-3.20518	4.879898679271589	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(C)C[C@H1]CC(C)CCOO[NH3+1] FDA Approved: False Molecular Formula: C11H25NO2+ Molecular Weight: 203.32599999999996 DiffDock Confidence: -2.28 GNINA Minimized Affinity: -3.20518 GNINA Scored Affinity: -1.15109 Adjusted Dock Score: 0.6453263636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.879898679271589 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5332421657131566 Epoxide Ring Present: False PAINS: False logP: 2.14829 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.3543917609918229 TPSA: 46.1 AMES: 0.022976562939584257 BBB Martins: 0.9156041264533996 Bioavailability Ma: 0.7816758036613465 Carcinogens Lagunin: 0.655117255449295 ClinTox: 0.0005217950296355411 Top Similarities: []
220	C8H26BN9O	-1.98	-2.92835	4.957710481986055	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNCCCNNCNCNNN(N)NCBC=O FDA Approved: False Molecular Formula: C8H26BN9O Molecular Weight: 275.1700000000001 DiffDock Confidence: -1.98 GNINA Minimized Affinity: -2.92835 GNINA Scored Affinity: 0.31202 Adjusted Dock Score: 0.6477431818181818 Good Docking Quality: False Synthesis Accessibility Score: 4.957710481986055 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5330839463599059 Epoxide Ring Present: False PAINS: False logP: -4.531599999999998 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 8.0 Lipinski: 3.0 QED: 0.036913831008608386 TPSA: 130.54 AMES: 0.9959766626358032 BBB Martins: 0.3675971977412701 Bioavailability Ma: 0.9427943348884582 Carcinogens Lagunin: 0.9811182618141174 ClinTox: 0.06968019723426551 Top Similarities: []
221	C11H23NO4	-1.84	-3.19618	5.548266779015499	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CCCC(C1)C(C)(C(C)O)COCNOO1 FDA Approved: False Molecular Formula: C11H23NO4 Molecular Weight: 233.30799999999996 DiffDock Confidence: -1.84 GNINA Minimized Affinity: -3.19618 GNINA Scored Affinity: 4.7981 Adjusted Dock Score: 0.6669172727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.548266779015499 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.532423632183494 Epoxide Ring Present: False PAINS: False logP: 1.2303 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.7179573069551999 TPSA: 59.95 AMES: 0.874273705482483 BBB Martins: 0.8587780594825745 Bioavailability Ma: 0.9850695729255676 Carcinogens Lagunin: 0.2880506724119186 ClinTox: 0.13007185906171798 Top Similarities: []
222	C14H18N2O2	-1.89	-4.16936	6.770949205334856	Difficult	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1C(N2)(O)C3C4[C@H1]2C4C(=O)C(C)C=CCC5CC513 FDA Approved: False Molecular Formula: C14H18N2O2 Molecular Weight: 246.30999999999997 DiffDock Confidence: -1.89 GNINA Minimized Affinity: -4.16936 GNINA Scored Affinity: 9.59155 Adjusted Dock Score: 0.7086527272727274 Good Docking Quality: False Synthesis Accessibility Score: 6.770949205334856 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5323809570531649 Epoxide Ring Present: False PAINS: False logP: -0.006500000000000616 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5262978291370358 TPSA: 61.36 AMES: 0.2817732244729996 BBB Martins: 0.9141919732093811 Bioavailability Ma: 0.8967406511306762 Carcinogens Lagunin: 0.018040631804615258 ClinTox: 0.16133858114480973 Top Similarities: []
223	C23H59N13O2	-3.5	-4.53068	4.898453998991785	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCNCNNNCCNN(CCCC)CCCCCNC(C)CN(N)ONCCC=O FDA Approved: False Molecular Formula: C23H59N13O2 Molecular Weight: 549.8140000000005 DiffDock Confidence: -3.5 GNINA Minimized Affinity: -4.53068 GNINA Scored Affinity: -0.12962 Adjusted Dock Score: 0.6445763636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.898453998991785 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.53234232527493 Epoxide Ring Present: False PAINS: False logP: -2.2505000000000024 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.014233276847313864 TPSA: 179.09999999999997 AMES: 0.9778321266174317 BBB Martins: 0.2136732116341591 Bioavailability Ma: 0.6368568331003189 Carcinogens Lagunin: 0.8900978446006775 ClinTox: 0.4256322309374809 Top Similarities: []
224	C7H12NO	-2.07	-2.64577	4.829236847375685	Moderate	0.05	False	False
AI Model: v2 @ 0.7 SMILES: C=CNCC([C@@H1]C)C=O FDA Approved: False Molecular Formula: C7H12NO Molecular Weight: 126.17899999999997 DiffDock Confidence: -2.07 GNINA Minimized Affinity: -2.64577 GNINA Scored Affinity: -1.38491 Adjusted Dock Score: 0.6303986363636365 Good Docking Quality: False Synthesis Accessibility Score: 4.829236847375685 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.05 Overall Score: 0.5321649614724595 Epoxide Ring Present: False PAINS: False logP: 0.7587899999999999 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5508565525870196 TPSA: 29.1 AMES: 0.6264283657073975 BBB Martins: 0.8384864807128907 Bioavailability Ma: 0.8407783746719361 Carcinogens Lagunin: 0.7364346623420716 ClinTox: 0.026021576859056948 Top Similarities: [ { "cid": 6932007, "canonical_smiles": "CC1=CC(=C(O1)C)C[NH3+]", "iupac_name": "(2,5-dimethylfuran-3-yl)methylazanium", "tanimoto_similarity": 0.05 }, { "cid": 58107243, "canonical_smiles": "C1CC2CCC(C1)N2[O]", "iupac_name": null, "tanimoto_similarity": 0.02857142857142857 }, { "cid": 102187490, "canonical_smiles": "C1C[NH+]2CCC1CC2=O", "iupac_name": "1-azoniabicyclo[2.2.2]octan-2-one", "tanimoto_similarity": 0.02631578947368421 } ]
225	C6H12N3O4	-2.15	-2.66587	5.057462051697415	Moderate	0.08888888888888889	False	False
AI Model: v2 @ 0.7 SMILES: NCN[C@H1]C(CC=O)OCON=O FDA Approved: False Molecular Formula: C6H12N3O4 Molecular Weight: 190.17899999999997 DiffDock Confidence: -2.15 GNINA Minimized Affinity: -2.66587 GNINA Scored Affinity: -1.04772 Adjusted Dock Score: 0.6273122727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.057462051697415 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08888888888888889 Overall Score: 0.530920487235007 Epoxide Ring Present: False PAINS: False logP: -0.7163099999999998 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.16344832540578913 TPSA: 103.00999999999999 AMES: 0.9944446206092834 BBB Martins: 0.6584628820419312 Bioavailability Ma: 0.9220432996749878 Carcinogens Lagunin: 0.9169312119483948 ClinTox: 0.17831700146198273 Top Similarities: [ { "cid": 139591971, "canonical_smiles": "C(CNC(=O)[O-])[NH2+]CCNC(=O)[O-]", "iupac_name": "N-[2-[2-(carboxylatoamino)ethylazaniumyl]ethyl]carbamate", "tanimoto_similarity": 0.08888888888888889 }, { "cid": 139591981, "canonical_smiles": "C(CN(CCNC(=O)[O-])C(=O)[O-])[NH3+]", "iupac_name": "N-(2-azaniumylethyl)-N-[2-(carboxylatoamino)ethyl]carbamate", "tanimoto_similarity": 0.0784313725490196 }, { "cid": 44552577, "canonical_smiles": "CC1C(C(C(C(O1)N=[N+]=N)O)O)O", "iupac_name": "imino-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]iminoazanium", "tanimoto_similarity": 0.057692307692307696 } ]
226	C12H21N4O+	-1.95	-3.79374	6.873784585807424	Difficult	0.09230769230769231	False	False
AI Model: v3 @ 1.0 SMILES: C1CC=NC=NCC[N+1]CC(CCC2[O-1])C12[NH3+1] FDA Approved: False Molecular Formula: C12H21N4O+ Molecular Weight: 237.32699999999997 DiffDock Confidence: -1.95 GNINA Minimized Affinity: -3.79374 GNINA Scored Affinity: 8.03627 Adjusted Dock Score: 0.6885790909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.873784585807424 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.09230769230769231 Overall Score: 0.5308940165857868 Epoxide Ring Present: False PAINS: False logP: -1.3966999999999965 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.5516071142508897 TPSA: 89.52 AMES: 0.10435775611549616 BBB Martins: 0.2425391912460327 Bioavailability Ma: 0.5912128031253815 Carcinogens Lagunin: 0.008465294959023595 ClinTox: 0.001916371897641511 Top Similarities: [ { "cid": 9506892, "canonical_smiles": "CN1CCC(CC1)N(C)C(=O)N2C=C[N+](=C2)C", "iupac_name": "N,3-dimethyl-N-(1-methylpiperidin-4-yl)imidazol-3-ium-1-carboxamide", "tanimoto_similarity": 0.09230769230769231 }, { "cid": 23382223, "canonical_smiles": "CCC1C(=O)N(CCC[N+]12C=NN=C2C)CC", "iupac_name": "6,8-diethyl-4-methyl-2,3,8-triaza-5-azoniaspiro[4.6]undeca-1,3-dien-7-one", "tanimoto_similarity": 0.06944444444444445 }, { "cid": 90015342, "canonical_smiles": "CC1=C(N=C(N1)C)C.C[N+]1=CN(C=C1)CCO", "iupac_name": "2-(3-methylimidazol-3-ium-1-yl)ethanol;2,4,5-trimethyl-1H-imidazole", "tanimoto_similarity": 0.057971014492753624 } ]
227	C14H37N11O	-2.86	-3.68346	4.795821917601144	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNCNN=CNNNCNNNC(N(CCCC)CCCN)C(C)=O FDA Approved: False Molecular Formula: C14H37N11O Molecular Weight: 375.5260000000003 DiffDock Confidence: -2.86 GNINA Minimized Affinity: -3.68346 GNINA Scored Affinity: -1.34272 Adjusted Dock Score: 0.6380663636363636 Good Docking Quality: False Synthesis Accessibility Score: 4.795821917601144 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5303915381947221 Epoxide Ring Present: False PAINS: False logP: -2.782699999999995 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.03783150192194376 TPSA: 154.93 AMES: 0.9723221659660339 BBB Martins: 0.38038369119167326 Bioavailability Ma: 0.8922459125518799 Carcinogens Lagunin: 0.9420264601707459 ClinTox: 0.3718370020389557 Top Similarities: []
228	C9H20N2O	-2.39	-2.38576	3.7606969525581393	Easy	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NCC(CC)[C@H1](N)CCCC=O FDA Approved: False Molecular Formula: C9H20N2O Molecular Weight: 172.272 DiffDock Confidence: -2.39 GNINA Minimized Affinity: -2.38576 GNINA Scored Affinity: 0.30394 Adjusted Dock Score: 0.60258 Good Docking Quality: False Synthesis Accessibility Score: 3.7606969525581393 Synthesis Accessibility Difficulty: Easy Similarity Score: 0.0 Overall Score: 0.5303281788320413 Epoxide Ring Present: False PAINS: False logP: 0.6678000000000003 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4377837713761293 TPSA: 69.11 AMES: 0.09026620090007782 BBB Martins: 0.803065812587738 Bioavailability Ma: 0.8619528651237488 Carcinogens Lagunin: 0.5028133034706116 ClinTox: 0.10601503737270832 Top Similarities: []
229	C7H15N3O	-2.33	-2.74416	4.33324956706646	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: CNNCN([C@@H1])CCCC=O FDA Approved: False Molecular Formula: C7H15N3O Molecular Weight: 157.21699999999998 DiffDock Confidence: -2.33 GNINA Minimized Affinity: -2.74416 GNINA Scored Affinity: -1.27776 Adjusted Dock Score: 0.6218709090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.33324956706646 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.530143878307614 Epoxide Ring Present: False PAINS: False logP: -0.3824099999999997 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.17372819679398083 TPSA: 44.37 AMES: 0.918869948387146 BBB Martins: 0.583256459236145 Bioavailability Ma: 0.8536995649337769 Carcinogens Lagunin: 0.9446859002113343 ClinTox: 0.19142200499773027 Top Similarities: []
230	C24H60N12O2	-3.42	-3.85348	4.682597541687622	Moderate	0.06796116504854369	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNCCNN(CCCC)CCCCCNC(C)CN(N)ONCCC=O FDA Approved: False Molecular Formula: C24H60N12O2 Molecular Weight: 548.8260000000005 DiffDock Confidence: -3.42 GNINA Minimized Affinity: -3.85348 GNINA Scored Affinity: 2.37953 Adjusted Dock Score: 0.6177945454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.682597541687622 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.06796116504854369 Overall Score: 0.5299251283763445 Epoxide Ring Present: False PAINS: False logP: -1.3649999999999995 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.02070088119514413 TPSA: 167.06999999999996 AMES: 0.9682977199554443 BBB Martins: 0.22299238815903663 Bioavailability Ma: 0.6253374338150024 Carcinogens Lagunin: 0.8744259476661682 ClinTox: 0.47292961478233336 Top Similarities: [ { "cid": 159326556, "canonical_smiles": "C.C.C.C.CC1=NCCN1.CC1=NC=NN1.CC1=NCCN1C.CC(=N)C.CC(=NON)C.CC(=NO)N", "iupac_name": "1,2-dimethyl-4,5-dihydroimidazole;N'-hydroxyethanimidamide;methane;2-methyl-4,5-dihydro-1H-imidazole;5-methyl-1H-1,2,4-triazole;propan-2-imine;O-(propan-2-ylideneamino)hydroxylamine", "tanimoto_similarity": 0.06796116504854369 } ]
231	C5H9N4O	-1.96	-2.78577	5.54192266337881	Moderate	0.08888888888888889	False	False
AI Model: v2 @ 0.7 SMILES: N1=CCN[C@H1]NC=O.[NH1][C@@H1]1 FDA Approved: False Molecular Formula: C5H9N4O Molecular Weight: 141.154 DiffDock Confidence: -1.96 GNINA Minimized Affinity: -2.78577 GNINA Scored Affinity: 11.25873 Adjusted Dock Score: 0.6422622727272727 Good Docking Quality: False Synthesis Accessibility Score: 5.54192266337881 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.08888888888888889 Overall Score: 0.5298721958643092 Epoxide Ring Present: False PAINS: False logP: -1.0857199999999991 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.28003445411160405 TPSA: 77.29 AMES: 0.928578770160675 BBB Martins: 0.5030908823013306 Bioavailability Ma: 0.9271607995033264 Carcinogens Lagunin: 0.8186121702194213 ClinTox: 0.06789031624794006 Top Similarities: [ { "cid": 54266814, "canonical_smiles": "CN1C=[N+](C(=N1)CN=O)C", "iupac_name": "1,4-dimethyl-3-(nitrosomethyl)-1,2,4-triazol-4-ium", "tanimoto_similarity": 0.08888888888888889 }, { "cid": 6421006, "canonical_smiles": "CC1(C(=NC(=N)[N+]1=O)N)C", "iupac_name": "2-imino-5,5-dimethyl-1-oxoimidazol-1-ium-4-amine", "tanimoto_similarity": 0.046511627906976744 }, { "cid": 189033, "canonical_smiles": "CC1(C(=NC(=N)N1[O])N)C", "iupac_name": null, "tanimoto_similarity": 0.045454545454545456 } ]
232	C6H13NO3	-1.8	-2.06878	4.229331411953847	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: CCC(OCNCO)C=O FDA Approved: False Molecular Formula: C6H13NO3 Molecular Weight: 147.174 DiffDock Confidence: -1.8 GNINA Minimized Affinity: -2.06878 GNINA Scored Affinity: 0.05326 Adjusted Dock Score: 0.6176718181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.229331411953847 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5297237615525408 Epoxide Ring Present: False PAINS: False logP: -0.5226000000000002 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3012784967507317 TPSA: 58.559999999999995 AMES: 0.9103601574897766 BBB Martins: 0.5305156767368316 Bioavailability Ma: 0.8660438418388366 Carcinogens Lagunin: 0.7173412680625916 ClinTox: 0.026630688970908523 Top Similarities: []
233	C21H48N10O4	-3.07	-3.50037	5.267771646247321	Moderate	0.14473684210526316	False	False
AI Model: v4 @ 0.4 SMILES: CNC=NN(NCCNNNCNNCCCCCCCCC)C(C)OOC(NCCC=O)C=O FDA Approved: False Molecular Formula: C21H48N10O4 Molecular Weight: 504.68100000000044 DiffDock Confidence: -3.07 GNINA Minimized Affinity: -3.50037 GNINA Scored Affinity: 0.97529 Adjusted Dock Score: 0.6192440909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.267771646247321 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.14473684210526316 Overall Score: 0.5293798154900915 Epoxide Ring Present: False PAINS: False logP: -0.6453999999999929 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 8.0 Lipinski: 1.0 QED: 0.012906316185561931 TPSA: 164.44 AMES: 0.9345333099365234 BBB Martins: 0.2049790069460869 Bioavailability Ma: 0.5608142912387848 Carcinogens Lagunin: 0.8874600410461426 ClinTox: 0.3668697729706764 Top Similarities: [ { "cid": 144010224, "canonical_smiles": "C(CN(CCC(=O)NCCN)CCN(CCC(=O)NCCN)CCC(=O)NCN)C=O.C(CN)N", "iupac_name": "N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)-3-oxopropyl]amino]ethyl-(3-oxopropyl)amino]propanamide;ethane-1,2-diamine", "tanimoto_similarity": 0.14473684210526316 } ]
234	C13H23NO3+	-2.16	-3.13274	5.142036528741077	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CCC=CC[C@H1]CC[N+1]1(CCC=O)COCO1 FDA Approved: False Molecular Formula: C13H23NO3+ Molecular Weight: 241.33099999999996 DiffDock Confidence: -2.16 GNINA Minimized Affinity: -3.13274 GNINA Scored Affinity: -1.9111 Adjusted Dock Score: 0.6480336363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.142036528741077 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5291766074421176 Epoxide Ring Present: False PAINS: False logP: 2.21969 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.26862304964414674 TPSA: 35.53 AMES: 0.9259961724281311 BBB Martins: 0.5624645411968231 Bioavailability Ma: 0.5109545707702636 Carcinogens Lagunin: 0.5068403571844101 ClinTox: 0.03951236191496719 Top Similarities: []
235	C10H15N2O4	-1.51	-3.18682	6.175844052802607	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: CNC1=C[C@@H1](OO)[C@@H1][C@H1]CC[C@@H1]C1ON=O FDA Approved: False Molecular Formula: C10H15N2O4 Molecular Weight: 227.23999999999995 DiffDock Confidence: -1.51 GNINA Minimized Affinity: -3.18682 GNINA Scored Affinity: -1.78503 Adjusted Dock Score: 0.6829918181818182 Good Docking Quality: False Synthesis Accessibility Score: 6.175844052802607 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5289259250892351 Epoxide Ring Present: False PAINS: False logP: 1.4211699999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.4310641200045154 TPSA: 80.15 AMES: 0.951432716846466 BBB Martins: 0.8003204584121704 Bioavailability Ma: 0.9734911441802978 Carcinogens Lagunin: 0.62797771692276 ClinTox: 0.15360981747508048 Top Similarities: []
236	C7H17N2O4P	-2.68	-3.10662	5.236599153566358	Moderate	0.12962962962962962	False	False
AI Model: v1 @ 0.4 SMILES: N1N(C)CCC2C[C@H1]2CO.POOO1 FDA Approved: False Molecular Formula: C7H17N2O4P Molecular Weight: 224.19699999999997 DiffDock Confidence: -2.68 GNINA Minimized Affinity: -3.10662 GNINA Scored Affinity: 2.45547 Adjusted Dock Score: 0.6208463636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.236599153566358 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.12962962962962962 Overall Score: 0.5288479329510507 Epoxide Ring Present: False PAINS: False logP: 0.02619999999999989 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2622797709459295 TPSA: 63.19000000000001 AMES: 0.8636464715003968 BBB Martins: 0.6556456387042999 Bioavailability Ma: 0.9588164925575257 Carcinogens Lagunin: 0.7013917624950409 ClinTox: 0.39118227660655974 Top Similarities: [ { "cid": 156173, "canonical_smiles": "CCCC(C(=O)NC(C)P(=O)(O)O)N", "iupac_name": "[(1R)-1-[[(2S)-2-aminopentanoyl]amino]ethyl]phosphonic acid", "tanimoto_similarity": 0.12962962962962962 }, { "cid": 127131, "canonical_smiles": "CCN(CC)P1(=O)NC(CCO1)OO", "iupac_name": "N,N-diethyl-4-hydroperoxy-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine", "tanimoto_similarity": 0.12280701754385964 }, { "cid": 127048834, "canonical_smiles": "C1CC(OC1)CNCC(N)P(=O)(O)O", "iupac_name": "[1-amino-2-(oxolan-2-ylmethylamino)ethyl]phosphonic acid", "tanimoto_similarity": 0.1 } ]
237	C9H14O7-	-2.9	-3.22091	5.157357140673285	Moderate	0.13725490196078433	False	False
AI Model: v3 @ 1.0 SMILES: CCOC(C[C@H1]C(C)=COO[O-1])OOC=O FDA Approved: False Molecular Formula: C9H14O7- Molecular Weight: 234.20399999999998 DiffDock Confidence: -2.9 GNINA Minimized Affinity: -3.22091 GNINA Scored Affinity: 0.48263 Adjusted Dock Score: 0.6150413636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.157357140673285 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.13725490196078433 Overall Score: 0.52797940742057 Epoxide Ring Present: False PAINS: False logP: 0.17528999999999995 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.17499604325341386 TPSA: 86.28 AMES: 0.9428810358047486 BBB Martins: 0.9629350185394288 Bioavailability Ma: 0.9610101103782653 Carcinogens Lagunin: 0.6774289786815644 ClinTox: 0.061929072812199594 Top Similarities: [ { "cid": 57483158, "canonical_smiles": "CC(C)OC(=O)C(CC(=O)O)(CC(=O)O)O", "iupac_name": "3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid", "tanimoto_similarity": 0.13725490196078433 }, { "cid": 9816081, "canonical_smiles": "CC(C)OC(=O)CC(CC(=O)O)(C(=O)O)O", "iupac_name": "2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid", "tanimoto_similarity": 0.12962962962962962 }, { "cid": 74112, "canonical_smiles": "COC(=O)CC(CC(=O)OC)(C(=O)OC)O", "iupac_name": "trimethyl 2-hydroxypropane-1,2,3-tricarboxylate", "tanimoto_similarity": 0.1 } ]
238	C7H15N3O3	-2.61	-3.8347	5.4804441393780365	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N12C3(N)NCCCC[C@H1]1O3.COO2 FDA Approved: False Molecular Formula: C7H15N3O3 Molecular Weight: 189.21499999999997 DiffDock Confidence: -2.61 GNINA Minimized Affinity: -3.8347 GNINA Scored Affinity: 5.85196 Adjusted Dock Score: 0.6574409090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.4804441393780365 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.527771165589579 Epoxide Ring Present: False PAINS: False logP: -0.5188000000000001 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.44982354762638344 TPSA: 68.98 AMES: 0.9937979817390442 BBB Martins: 0.8235249519348145 Bioavailability Ma: 0.9927273273468018 Carcinogens Lagunin: 0.393961076438427 ClinTox: 0.13000503480434417 Top Similarities: []
239	C10H16N3O6P	-1.94	-3.89232	6.542685756442672	Difficult	0.0	True	False
AI Model: v1 @ 0.7 SMILES: N12N(N)C3CCC4[C@H1]3CC1OC4C5OC5=O.POOO2 FDA Approved: False Molecular Formula: C10H16N3O6P Molecular Weight: 305.2270000000001 DiffDock Confidence: -1.94 GNINA Minimized Affinity: -3.89232 GNINA Scored Affinity: 0.19326 Adjusted Dock Score: 0.6935600000000001 Good Docking Quality: False Synthesis Accessibility Score: 6.542685756442672 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5276432054123852 Epoxide Ring Present: True PAINS: False logP: -0.5872000000000003 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2401138761758429 TPSA: 99.02000000000002 AMES: 0.9932155728340148 BBB Martins: 0.7398565173149109 Bioavailability Ma: 0.978335177898407 Carcinogens Lagunin: 0.2839445874094963 ClinTox: 0.7633187174797058 Top Similarities: []
240	C10H21N5O2	-2.06	-2.8815	5.027046575836838	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNC=NC(CC)C[NH1]N[C@@H1][C@@H1]CCO[C@@H1]=O FDA Approved: False Molecular Formula: C10H21N5O2 Molecular Weight: 243.311 DiffDock Confidence: -2.06 GNINA Minimized Affinity: -2.8815 GNINA Scored Affinity: 1.53962 Adjusted Dock Score: 0.6416136363636363 Good Docking Quality: False Synthesis Accessibility Score: 5.027046575836838 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5275589397288784 Epoxide Ring Present: False PAINS: False logP: -0.7200199999999988 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.09009693651790182 TPSA: 100.77000000000001 AMES: 0.9353647232055664 BBB Martins: 0.5150062739849091 Bioavailability Ma: 0.9437763214111328 Carcinogens Lagunin: 0.9522974491119385 ClinTox: 0.40967895090579987 Top Similarities: []
241	C13H24N7O2	-1.74	-3.78804	6.706920236416181	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNNN1C=NCC[NH1]CN[C@@H1][C@@H1]C1[C@H1][C@H1]C2C[C@@H1]COO2 FDA Approved: False Molecular Formula: C13H24N7O2 Molecular Weight: 310.3820000000001 DiffDock Confidence: -1.74 GNINA Minimized Affinity: -3.78804 GNINA Scored Affinity: 4.10411 Adjusted Dock Score: 0.69882 Good Docking Quality: False Synthesis Accessibility Score: 6.706920236416181 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5274125503018626 Epoxide Ring Present: False PAINS: False logP: -1.5820499999999953 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.2351592222208186 TPSA: 108.20000000000002 AMES: 0.9654196500778198 BBB Martins: 0.1753979805856943 Bioavailability Ma: 0.9691638469696044 Carcinogens Lagunin: 0.7836035311222076 ClinTox: 0.4286214828491211 Top Similarities: []
242	C11H22N2NaO5+	-1.86	-2.80339	5.238743531507398	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: CNCCCC(C)OO.[Na+1][C@H1][C@@H1][C@@H1]C(O)NO[C@@H1]=O FDA Approved: False Molecular Formula: C11H22N2NaO5+ Molecular Weight: 285.2960000000001 DiffDock Confidence: -1.86 GNINA Minimized Affinity: -2.80339 GNINA Scored Affinity: -0.97379 Adjusted Dock Score: 0.6480631818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.238743531507398 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5270467674816538 Epoxide Ring Present: False PAINS: False logP: -3.029829999999995 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.07999527690147101 TPSA: 100.05000000000001 AMES: 0.816710638999939 BBB Martins: 0.23611935675144197 Bioavailability Ma: 0.7604286909103394 Carcinogens Lagunin: 0.5408343076705933 ClinTox: 0.32476048469543456 Top Similarities: []
243	C13H24N2O4	-3.13	-3.28166	4.019172020447594	Moderate	0.0	False	False
AI Model: v2 @ 0.7 SMILES: N=CCCN(CC)C[C@@H1][C@@H1]COCCOCOC=O FDA Approved: False Molecular Formula: C13H24N2O4 Molecular Weight: 272.34499999999997 DiffDock Confidence: -3.13 GNINA Minimized Affinity: -3.28166 GNINA Scored Affinity: -0.67069 Adjusted Dock Score: 0.6063027272727273 Good Docking Quality: False Synthesis Accessibility Score: 4.019172020447594 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5270040611617707 Epoxide Ring Present: False PAINS: False logP: 0.92025 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.20764736263807068 TPSA: 71.85000000000002 AMES: 0.7430306017398834 BBB Martins: 0.8837267637252808 Bioavailability Ma: 0.7283844172954559 Carcinogens Lagunin: 0.48775510489940643 ClinTox: 0.35991665422916413 Top Similarities: []
244	C29H62N12O3	-2.71	-4.01783	5.619294518423027	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNC=NC(CNCCNN(N)NN)CCCCCCNCCNC(C)NC[C@@H1](N=CC1CC)CCC1C(=O)OCCC=O FDA Approved: False Molecular Formula: C29H62N12O3 Molecular Weight: 626.8960000000003 DiffDock Confidence: -2.71 GNINA Minimized Affinity: -4.01783 GNINA Scored Affinity: -0.47288 Adjusted Dock Score: 0.660765 Good Docking Quality: False Synthesis Accessibility Score: 5.619294518423027 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5268462607017106 Epoxide Ring Present: False PAINS: False logP: -0.6759999999999973 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.007723508137594433 TPSA: 207.57999999999996 AMES: 0.8795031309127808 BBB Martins: 0.14896089592948555 Bioavailability Ma: 0.4674746781587601 Carcinogens Lagunin: 0.6018013894557953 ClinTox: 0.6075205862522125 Top Similarities: []
245	C14H25N5O4S	-1.78	-3.77813	7.474116985838793	Difficult	0.11956521739130435	False	False
AI Model: v1 @ 0.4 SMILES: N12C(N3)(C)CC[C@H1]3C1(N(O4)C4C)COC2CS=C[NH1]O[C@@H1]=NCO FDA Approved: False Molecular Formula: C14H25N5O4S Molecular Weight: 359.452 DiffDock Confidence: -1.78 GNINA Minimized Affinity: -3.77813 GNINA Scored Affinity: 5.31261 Adjusted Dock Score: 0.6963695454545455 Good Docking Quality: False Synthesis Accessibility Score: 7.474116985838793 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.11956521739130435 Overall Score: 0.526705720802177 Epoxide Ring Present: False PAINS: False logP: -0.8594999999999979 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.088765226624162 TPSA: 93.89000000000001 AMES: 0.8821623921394348 BBB Martins: 0.5375430285930634 Bioavailability Ma: 0.7722774982452393 Carcinogens Lagunin: 0.04300842802040279 ClinTox: 0.35913857221603396 Top Similarities: [ { "cid": 138756772, "canonical_smiles": "C1C2C(C(S1)CCCCC(=O)NCCNC(=O)CON)NC(=O)N2", "iupac_name": "5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[(2-aminooxyacetyl)amino]ethyl]pentanamide", "tanimoto_similarity": 0.11956521739130435 }, { "cid": 44070925, "canonical_smiles": "CC(C)NC(=O)CN1C(=O)N(C(=N1)C2CCN(CC2)S(=O)(=O)C)C", "iupac_name": "2-[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide", "tanimoto_similarity": 0.10752688172043011 }, { "cid": 72841675, "canonical_smiles": "CC1=NON=C1CC(=O)N2CC(C(C2)NS(=O)(=O)N(C)C)C(C)C", "iupac_name": "3-[2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole", "tanimoto_similarity": 0.09375 } ]
246	C5H6N6NaO4+	-1.73	-4.47247	7.664061281862849	Difficult	0.0	False	False
AI Model: v2 @ 1.0 SMILES: N12NC=NN3N4C=O.[Na+1]1C43N[C@@H1]O[C@H1]OO2 FDA Approved: False Molecular Formula: C5H6N6NaO4+ Molecular Weight: 237.131 DiffDock Confidence: -1.73 GNINA Minimized Affinity: -4.47247 GNINA Scored Affinity: -2.25672 Adjusted Dock Score: 0.7304304545454546 Good Docking Quality: False Synthesis Accessibility Score: 7.664061281862849 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5266895447464822 Epoxide Ring Present: False PAINS: False logP: -5.224219999999998 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2022788493146942 TPSA: 90.44000000000001 AMES: 0.7925480306148529 BBB Martins: 0.733634090423584 Bioavailability Ma: 0.926835811138153 Carcinogens Lagunin: 0.2522501304745674 ClinTox: 0.031750885250221475 Top Similarities: []
247	C4H8N2O	-2.03	-2.12419	4.1209134650665895	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NC=NCCC=O FDA Approved: False Molecular Formula: C4H8N2O Molecular Weight: 100.121 DiffDock Confidence: -2.03 GNINA Minimized Affinity: -2.12419 GNINA Scored Affinity: 1.30588 Adjusted Dock Score: 0.6086904545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.1209134650665895 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5262951628975101 Epoxide Ring Present: False PAINS: False logP: -0.4376 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.2261207929135652 TPSA: 55.449999999999996 AMES: 0.901599383354187 BBB Martins: 0.6609014868736267 Bioavailability Ma: 0.801736855506897 Carcinogens Lagunin: 0.7010275006294251 ClinTox: 0.06177749708294868 Top Similarities: []
248	C6H14N4O2	-1.63	-2.58968	5.970733228781915	Moderate	0.09523809523809523	True	False
AI Model: v2 @ 1.0 SMILES: CNNNC([C@@H1]C)O[NH1]C(O1)[C@@H1]1 FDA Approved: False Molecular Formula: C6H14N4O2 Molecular Weight: 174.204 DiffDock Confidence: -1.63 GNINA Minimized Affinity: -2.58968 GNINA Scored Affinity: -1.01401 Adjusted Dock Score: 0.6498490909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.970733228781915 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.09523809523809523 Overall Score: 0.5262268849592475 Epoxide Ring Present: True PAINS: False logP: -1.1954199999999988 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.22082754887940068 TPSA: 69.88 AMES: 0.9969963192939758 BBB Martins: 0.3890437848865986 Bioavailability Ma: 0.9874190807342529 Carcinogens Lagunin: 0.9397079825401307 ClinTox: 0.40585476756095884 Top Similarities: [ { "cid": 22478, "canonical_smiles": "CC(C)C(NC(=O)N)NC(=O)N", "iupac_name": "[1-(carbamoylamino)-2-methylpropyl]urea", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 6322, "canonical_smiles": "C(CC(C(=O)O)N)CN=C(N)N", "iupac_name": "(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid", "tanimoto_similarity": 0.0392156862745098 }, { "cid": 71070, "canonical_smiles": "C(CC(C(=O)O)N)CN=C(N)N", "iupac_name": "(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid", "tanimoto_similarity": 0.0392156862745098 } ]
249	C8H17N3O	-1.95	-2.84491	5.224814955993809	Moderate	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N1C(N)NCCCC[C@H1]C[C@@H1]O1 FDA Approved: False Molecular Formula: C8H17N3O Molecular Weight: 171.244 DiffDock Confidence: -1.95 GNINA Minimized Affinity: -2.84491 GNINA Scored Affinity: -1.00632 Adjusted Dock Score: 0.6454504545454546 Good Docking Quality: False Synthesis Accessibility Score: 5.224814955993809 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5256580186546831 Epoxide Ring Present: False PAINS: False logP: 0.2795799999999995 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.4897406870214623 TPSA: 59.31 AMES: 0.9572916030883789 BBB Martins: 0.4390269756317139 Bioavailability Ma: 0.9720070242881775 Carcinogens Lagunin: 0.6436337172985077 ClinTox: 0.16698199063539504 Top Similarities: []
250	C10H29N10O2	-2.55	-3.32184	5.003437501107352	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNNCN(CN)NNCON(CCN[C@@H1]CNC)NC=O FDA Approved: False Molecular Formula: C10H29N10O2 Molecular Weight: 321.41 DiffDock Confidence: -2.55 GNINA Minimized Affinity: -3.32184 GNINA Scored Affinity: -0.57213 Adjusted Dock Score: 0.637129090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.003437501107352 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5251686312885235 Epoxide Ring Present: False PAINS: False logP: -4.2818099999999975 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.05704244897122765 TPSA: 143.01 AMES: 0.9950177907943726 BBB Martins: 0.2666541986167431 Bioavailability Ma: 0.9441435098648071 Carcinogens Lagunin: 0.9760283827781677 ClinTox: 0.254936146363616 Top Similarities: []
251	C14H31N3O3+	-2.89	-3.60656	4.885329840387893	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCCCCNNC[C@@H1]C(C=O)OCC([NH3+1])OCCC FDA Approved: False Molecular Formula: C14H31N3O3+ Molecular Weight: 289.4200000000001 DiffDock Confidence: -2.89 GNINA Minimized Affinity: -3.60656 GNINA Scored Affinity: 0.98398 Adjusted Dock Score: 0.6330709090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.885329840387893 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.52515542778936 Epoxide Ring Present: False PAINS: False logP: 0.05379000000000289 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.1716211919000406 TPSA: 87.23 AMES: 0.8585158705711364 BBB Martins: 0.1918390393257141 Bioavailability Ma: 0.6908865153789521 Carcinogens Lagunin: 0.8355615735054016 ClinTox: 0.01623203493654728 Top Similarities: []
252	C12H24N2O3S	-2.32	-2.66833	4.472661128270193	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CCCCCCC[C@H1](C(N)C=O)C(O)SCN=O FDA Approved: False Molecular Formula: C12H24N2O3S Molecular Weight: 276.402 DiffDock Confidence: -2.32 GNINA Minimized Affinity: -2.66833 GNINA Scored Affinity: 0.2983 Adjusted Dock Score: 0.618924090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.472661128270193 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5251304117960159 Epoxide Ring Present: False PAINS: False logP: 2.2648 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.2467347694718237 TPSA: 92.75 AMES: 0.8840912222862244 BBB Martins: 0.590863037109375 Bioavailability Ma: 0.8521882772445679 Carcinogens Lagunin: 0.7790393948554992 ClinTox: 0.1438363902270794 Top Similarities: []
253	C8H14N2O2	-1.94	-3.33507	5.941307449600476	Moderate	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N1C(N)(C2)CC[C@H1]2COC1C=O FDA Approved: False Molecular Formula: C8H14N2O2 Molecular Weight: 170.21200000000002 DiffDock Confidence: -1.94 GNINA Minimized Affinity: -3.33507 GNINA Scored Affinity: -0.22276 Adjusted Dock Score: 0.6682304545454546 Good Docking Quality: False Synthesis Accessibility Score: 5.941307449600476 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5245429632412015 Epoxide Ring Present: False PAINS: False logP: -0.4137000000000006 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5248386149343722 TPSA: 64.35 AMES: 0.7306342363357544 BBB Martins: 0.8220231294631958 Bioavailability Ma: 0.9629160284996032 Carcinogens Lagunin: 0.08105481024831533 ClinTox: 0.037062117177993056 Top Similarities: []
254	C5H16BN9O3	-2.75	-3.84355	5.446864656761146	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNC=NN(N)NCNNOC(NNBC=O)=O FDA Approved: False Molecular Formula: C5H16BN9O3 Molecular Weight: 261.05500000000006 DiffDock Confidence: -2.75 GNINA Minimized Affinity: -3.84355 GNINA Scored Affinity: -2.03054 Adjusted Dock Score: 0.6508431818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.446864656761146 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5242288535871261 Epoxide Ring Present: False PAINS: False logP: -4.431399999999997 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 7.0 Lipinski: 3.0 QED: 0.02988395092172788 TPSA: 157.17000000000002 AMES: 0.9984673738479615 BBB Martins: 0.6897590398788452 Bioavailability Ma: 0.9670252561569214 Carcinogens Lagunin: 0.9548575758934021 ClinTox: 0.22269503250718117 Top Similarities: []
255	C13H20N4O3	-2.19	-4.25055	6.82556779808524	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNCCN(C=O)C1N[C@@H1]=[C@@H1]O[C@@H1]CCC2[C@@H1]C1C2=O FDA Approved: False Molecular Formula: C13H20N4O3 Molecular Weight: 280.32800000000003 DiffDock Confidence: -2.19 GNINA Minimized Affinity: -4.25055 GNINA Scored Affinity: -0.65595 Adjusted Dock Score: 0.6973431818181819 Good Docking Quality: False Synthesis Accessibility Score: 6.82556779808524 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5238160060021462 Epoxide Ring Present: False PAINS: False logP: -0.7134199999999988 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.34950512832700914 TPSA: 96.69 AMES: 0.8778831362724304 BBB Martins: 0.4698403775691986 Bioavailability Ma: 0.9475585579872131 Carcinogens Lagunin: 0.46898279190063474 ClinTox: 0.22688201069831848 Top Similarities: []
256	C4H11N4O5P	-1.82	-3.07401	5.815253740000335	Moderate	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N1N(N)NC=O.PCOOOC1C=O FDA Approved: False Molecular Formula: C4H11N4O5P Molecular Weight: 226.129 DiffDock Confidence: -1.82 GNINA Minimized Affinity: -3.07401 GNINA Scored Affinity: -1.71547 Adjusted Dock Score: 0.6623640909090909 Good Docking Quality: False Synthesis Accessibility Score: 5.815253740000335 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5235310204242349 Epoxide Ring Present: False PAINS: False logP: -2.4349 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.07551980751532168 TPSA: 115.15 AMES: 0.9979402780532837 BBB Martins: 0.5598626643419266 Bioavailability Ma: 0.9603598952293396 Carcinogens Lagunin: 0.9770934581756592 ClinTox: 0.18904498517513274 Top Similarities: []
257	C14H21N5O	-1.86	-3.64326	6.528071903349693	Difficult	0.0	False	False
AI Model: v3 @ 0.7 SMILES: N1CCC=NCN[C@H1][C@@H1]C(=C2)C21N[C@@H1]C(N)C[C@@H1]C=O FDA Approved: False Molecular Formula: C14H21N5O Molecular Weight: 275.356 DiffDock Confidence: -1.86 GNINA Minimized Affinity: -3.64326 GNINA Scored Affinity: 1.06026 Adjusted Dock Score: 0.686239090909091 Good Docking Quality: False Synthesis Accessibility Score: 6.528071903349693 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5232093667942493 Epoxide Ring Present: False PAINS: False logP: -0.5280399999999978 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.4893080113697191 TPSA: 91.53999999999999 AMES: 0.9064336061477661 BBB Martins: 0.4072287917137146 Bioavailability Ma: 0.8925674557685852 Carcinogens Lagunin: 0.4557234436273575 ClinTox: 0.11480533313006162 Top Similarities: []
258	C14H22N2O3	-1.77	-3.20185	6.080400803737486	Difficult	0.0	False	False
AI Model: v1 @ 0.1 SMILES: N=1C(N2)(C)CC[C@H1]2COCC=C(OCCC=O)CC=1 FDA Approved: False Molecular Formula: C14H22N2O3 Molecular Weight: 266.34099999999995 DiffDock Confidence: -1.77 GNINA Minimized Affinity: -3.20185 GNINA Scored Affinity: 1.32568 Adjusted Dock Score: 0.670675 Good Docking Quality: False Synthesis Accessibility Score: 6.080400803737486 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5230409543613892 Epoxide Ring Present: False PAINS: False logP: 1.4351999999999996 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.6175783185362127 TPSA: 59.92000000000001 AMES: 0.5455036103725434 BBB Martins: 0.7862174093723298 Bioavailability Ma: 0.9029403924942017 Carcinogens Lagunin: 0.07804341092705727 ClinTox: 0.10313401743769646 Top Similarities: []
259	C4H9N5O2	-2.35	-2.88158	4.822697259374152	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNC=NN(NNC=O)[C@H1]=O FDA Approved: False Molecular Formula: C4H9N5O2 Molecular Weight: 159.149 DiffDock Confidence: -2.35 GNINA Minimized Affinity: -2.88158 GNINA Scored Affinity: -0.77168 Adjusted Dock Score: 0.6271172727272727 Good Docking Quality: False Synthesis Accessibility Score: 4.822697259374152 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5226773992866349 Epoxide Ring Present: False PAINS: False logP: -2.2268999999999997 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.17712742577683863 TPSA: 85.83000000000001 AMES: 0.9211803317070008 BBB Martins: 0.7804755806922913 Bioavailability Ma: 0.9597992062568664 Carcinogens Lagunin: 0.76461181640625 ClinTox: 0.02601008042693138 Top Similarities: []
260	C16H41N13O2	-1.69	-3.36286	6.446434472833166	Difficult	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CCCNNCNCNC1NNNN(NNCC(C2)C21)NC(C)CNONCCC=O FDA Approved: False Molecular Formula: C16H41N13O2 Molecular Weight: 447.5930000000003 DiffDock Confidence: -1.69 GNINA Minimized Affinity: -3.36286 GNINA Scored Affinity: 2.24509 Adjusted Dock Score: 0.6819936363636363 Good Docking Quality: False Synthesis Accessibility Score: 6.446434472833166 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5222639864622932 Epoxide Ring Present: False PAINS: False logP: -4.106500000000004 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 12.0 Lipinski: 2.0 QED: 0.04482348108102369 TPSA: 173.89999999999998 AMES: 0.9967800259590149 BBB Martins: 0.22749406639486552 Bioavailability Ma: 0.8719582676887512 Carcinogens Lagunin: 0.8187878429889679 ClinTox: 0.4321772765368223 Top Similarities: []
261	C13H23N5O3S	-2.26	-3.36869	5.62078649776444	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: NNCC(CN(N1)C1O)C=C(C)CCSOCC#CCN=O FDA Approved: False Molecular Formula: C13H23N5O3S Molecular Weight: 329.42600000000016 DiffDock Confidence: -2.26 GNINA Minimized Affinity: -3.36869 GNINA Scored Affinity: -2.01056 Adjusted Dock Score: 0.6537586363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.62078649776444 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5222589692415983 Epoxide Ring Present: False PAINS: False logP: -0.06699999999999995 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.06073733706578999 TPSA: 121.89000000000001 AMES: 0.987824022769928 BBB Martins: 0.21793945431709288 Bioavailability Ma: 0.8487632513046265 Carcinogens Lagunin: 0.9754446625709534 ClinTox: 0.7549981117248535 Top Similarities: []
262	C26H63N12O2	-3.35	-3.97549	4.85382255660247	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCNCNNNCCNN(CCCC)CCCCCNC(C)CN[C@@H1]CNOCCCC=O FDA Approved: False Molecular Formula: C26H63N12O2 Molecular Weight: 575.8720000000003 DiffDock Confidence: -3.35 GNINA Minimized Affinity: -3.97549 GNINA Scored Affinity: 4.33395 Adjusted Dock Score: 0.6268404545454546 Good Docking Quality: False Synthesis Accessibility Score: 4.85382255660247 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5218057941967128 Epoxide Ring Present: False PAINS: False logP: -1.1997100000000012 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.01891409728319662 TPSA: 161.86999999999998 AMES: 0.938554871082306 BBB Martins: 0.17794621009379624 Bioavailability Ma: 0.4960276797413826 Carcinogens Lagunin: 0.8151663661003112 ClinTox: 0.31319938227534294 Top Similarities: []
263	C7H13N3O2	-1.84	-2.5934	5.249980282432076	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)COC2C[C@H1]2CC1C=O FDA Approved: False Molecular Formula: C7H13N3O2 Molecular Weight: 171.2 DiffDock Confidence: -1.84 GNINA Minimized Affinity: -2.5934 GNINA Scored Affinity: -0.3671 Adjusted Dock Score: 0.6395181818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.249980282432076 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5212428119055499 Epoxide Ring Present: False PAINS: False logP: -0.9995000000000005 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.39107653574773843 TPSA: 67.59 AMES: 0.9577371835708618 BBB Martins: 0.6541820585727691 Bioavailability Ma: 0.9675307393074035 Carcinogens Lagunin: 0.5300793409347534 ClinTox: 0.1809251442551613 Top Similarities: []
264	C4H8N3	-1.62	-2.81684	5.875698400751303	Moderate	0.0	False	False
AI Model: v2 @ 1.0 SMILES: C1NC2CC([NH1])N21 FDA Approved: False Molecular Formula: C4H8N3 Molecular Weight: 98.129 DiffDock Confidence: -1.62 GNINA Minimized Affinity: -2.81684 GNINA Scored Affinity: 2.09943 Adjusted Dock Score: 0.6606745454545454 Good Docking Quality: False Synthesis Accessibility Score: 5.875698400751303 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5210896011954256 Epoxide Ring Present: False PAINS: False logP: -0.8121000000000003 Hydrogen Bond Acceptors: 2.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.4300255429041898 TPSA: 39.07 AMES: 0.9786686778068543 BBB Martins: 0.6540604323148728 Bioavailability Ma: 0.8503212928771973 Carcinogens Lagunin: 0.3782982163131237 ClinTox: 0.015810603600220928 Top Similarities: []
265	C10H22N2O-	-2.39	-2.52103	4.361435128620492	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(C)CN[C@@H1]CNCCC[O-1] FDA Approved: False Molecular Formula: C10H22N2O- Molecular Weight: 186.29899999999995 DiffDock Confidence: -2.39 GNINA Minimized Affinity: -2.52103 GNINA Scored Affinity: -0.16705 Adjusted Dock Score: 0.6087286363636364 Good Docking Quality: False Synthesis Accessibility Score: 4.361435128620492 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5209750552225749 Epoxide Ring Present: False PAINS: False logP: 0.12389000000000072 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5029668164168405 TPSA: 47.12 AMES: 0.20636967867612838 BBB Martins: 0.5216683328151703 Bioavailability Ma: 0.8673203945159912 Carcinogens Lagunin: 0.7479235410690308 ClinTox: 0.04108586823567748 Top Similarities: []
266	C12H30N10O3	-3.1	-3.87006	5.121057232339772	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCCNCNCNCNNNCCNN(C=O)C(CN=O)C=O FDA Approved: False Molecular Formula: C12H30N10O3 Molecular Weight: 362.43900000000014 DiffDock Confidence: -3.1 GNINA Minimized Affinity: -3.87006 GNINA Scored Affinity: 2.19353 Adjusted Dock Score: 0.6345481818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.121057232339772 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5208772685742677 Epoxide Ring Present: False PAINS: False logP: -4.2571999999999965 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.03477113990291395 TPSA: 163.04999999999995 AMES: 0.9962867975234986 BBB Martins: 0.16419474966824055 Bioavailability Ma: 0.866094422340393 Carcinogens Lagunin: 0.9908970355987549 ClinTox: 0.2022090271115303 Top Similarities: []
267	C25H47N6O5	-3.53	-3.58744	4.1663861035461425	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CCCCC=CCNCCCNCCCCN(OOCC=O)NCCC[C@@H1]=CCN[C@@H1]C(=O)NC=O FDA Approved: False Molecular Formula: C25H47N6O5 Molecular Weight: 511.6880000000002 DiffDock Confidence: -3.53 GNINA Minimized Affinity: -3.58744 GNINA Scored Affinity: 1.85961 Adjusted Dock Score: 0.6002018181818183 Good Docking Quality: False Synthesis Accessibility Score: 4.1663861035461425 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5197670461838232 Epoxide Ring Present: False PAINS: False logP: 1.3113900000000052 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.03442175779238767 TPSA: 133.06 AMES: 0.9355429649353028 BBB Martins: 0.38303167521953585 Bioavailability Ma: 0.42870989441871643 Carcinogens Lagunin: 0.8320859670639038 ClinTox: 0.5459348678588867 Top Similarities: []
268	C13H20N4O2S3+	-1.95	-3.44149	6.9654325699448325	Difficult	0.0963855421686747	False	False
AI Model: v3 @ 1.0 SMILES: CCC=CC1[C@H1][N+1]C(CCC)OC(OCN2SS2)SN=C=N1 FDA Approved: False Molecular Formula: C13H20N4O2S3+ Molecular Weight: 360.53000000000003 DiffDock Confidence: -1.95 GNINA Minimized Affinity: -3.44149 GNINA Scored Affinity: 0.75033 Adjusted Dock Score: 0.6725677272727273 Good Docking Quality: False Synthesis Accessibility Score: 6.9654325699448325 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0963855421686747 Overall Score: 0.5190616858315777 Epoxide Ring Present: False PAINS: False logP: 3.9482900000000027 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.4200984122712241 TPSA: 62.21 AMES: 0.9084391951560974 BBB Martins: 0.7848372340202332 Bioavailability Ma: 0.8719988584518432 Carcinogens Lagunin: 0.36793610751628875 ClinTox: 0.24819070845842361 Top Similarities: [ { "cid": 2663272, "canonical_smiles": "CCSC1=NN=C(S1)SCC(=O)NC(=O)NC2CCCCC2", "iupac_name": "N-(cyclohexylcarbamoyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide", "tanimoto_similarity": 0.0963855421686747 }, { "cid": 53152206, "canonical_smiles": "CCC1=C(N2C(=N1)SC(=N2)C(C)C)S(=O)(=O)N3CCSCC3", "iupac_name": "6-ethyl-2-propan-2-yl-5-thiomorpholin-4-ylsulfonylimidazo[2,1-b][1,3,4]thiadiazole", "tanimoto_similarity": 0.09523809523809523 }, { "cid": 54057654, "canonical_smiles": "CC1(C(=NOC(=O)N(C)SSC(C)(C)C)N2C=CN=C2S1)C", "iupac_name": "[(2,2-dimethylimidazo[2,1-b][1,3]thiazol-3-ylidene)amino] N-(tert-butyldisulfanyl)-N-methylcarbamate", "tanimoto_similarity": 0.08888888888888889 } ]
269	C12H28N2O2+	-1.92	-2.35287	4.939063057017417	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: NCC(C)C[C@H1]CCC(CCCO)(O)C[NH3+1] FDA Approved: False Molecular Formula: C12H28N2O2+ Molecular Weight: 232.36799999999997 DiffDock Confidence: -1.92 GNINA Minimized Affinity: -2.35287 GNINA Scored Affinity: 1.49961 Adjusted Dock Score: 0.624585 Good Docking Quality: False Synthesis Accessibility Score: 4.939063057017417 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5184455153996129 Epoxide Ring Present: False PAINS: False logP: -0.2987099999999982 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.3895657687597046 TPSA: 94.12 AMES: 0.017616125149652363 BBB Martins: 0.2204738438129425 Bioavailability Ma: 0.5468031644821167 Carcinogens Lagunin: 0.20029949098825456 ClinTox: 0.0015968237654305994 Top Similarities: []
270	C24H46N6O4	-2.93	-3.43889	5.752528977569601	Moderate	0.125	False	False
AI Model: v4 @ 0.7 SMILES: CCC1CCNCNNCNNCC1(CCCCCCC[C@H1]=C)OC#CCOONCCC=O FDA Approved: False Molecular Formula: C24H46N6O4 Molecular Weight: 482.6700000000004 DiffDock Confidence: -2.93 GNINA Minimized Affinity: -3.43889 GNINA Scored Affinity: 4.1529 Adjusted Dock Score: 0.6234495454545456 Good Docking Quality: False Synthesis Accessibility Score: 5.752528977569601 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.125 Overall Score: 0.5183804494883524 Epoxide Ring Present: False PAINS: False logP: 1.7841000000000027 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 6.0 Lipinski: 3.0 QED: 0.0485471572761618 TPSA: 116.94 AMES: 0.9565125942230225 BBB Martins: 0.1745595633983612 Bioavailability Ma: 0.5878744006156922 Carcinogens Lagunin: 0.6603762567043304 ClinTox: 0.6821209073066712 Top Similarities: [ { "cid": 71112450, "canonical_smiles": "CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCC1=NNN=N1", "iupac_name": "N-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethyl]-16-(2H-tetrazol-5-yl)hexadecanamide", "tanimoto_similarity": 0.125 }, { "cid": 156360465, "canonical_smiles": "CCN(CC)CCN(CC(=O)N(CCN1CCCC1)CC(=O)NCCC2CCCN2C)C(=O)O", "iupac_name": "2-(diethylamino)ethyl-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-(2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]carbamic acid", "tanimoto_similarity": 0.12380952380952381 }, { "cid": 58592380, "canonical_smiles": "CCCCCC(C(=O)NC)NCCNC(=O)C(CC)NC(=O)C1(CC1)NC(=O)C(CCCC)N", "iupac_name": "1-[[(2S)-2-aminohexanoyl]amino]-N-[(2R)-1-[2-[[(2S)-1-(methylamino)-1-oxoheptan-2-yl]amino]ethylamino]-1-oxobutan-2-yl]cyclopropane-1-carboxamide", "tanimoto_similarity": 0.11650485436893204 } ]
271	C11H22N2O4-	-3.1	-3.09442	4.204288245890791	Moderate	0.0	False	False
AI Model: v3 @ 1.0 SMILES: CCNC=NCC[C@H1]CCCOCCOO[O-1] FDA Approved: False Molecular Formula: C11H22N2O4- Molecular Weight: 246.30699999999993 DiffDock Confidence: -3.1 GNINA Minimized Affinity: -3.09442 GNINA Scored Affinity: -0.70708 Adjusted Dock Score: 0.5992918181818181 Good Docking Quality: False Synthesis Accessibility Score: 4.204288245890791 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.518333276353942 Epoxide Ring Present: False PAINS: False logP: 0.23889000000000027 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.16556129463426622 TPSA: 75.14000000000001 AMES: 0.6428941249847412 BBB Martins: 0.7965965628623962 Bioavailability Ma: 0.9270384788513184 Carcinogens Lagunin: 0.39440575838088987 ClinTox: 0.14097407832741737 Top Similarities: []
272	C22H47N14O4	-2.86	-4.25307	6.122311095502123	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCNNNNCCCN1N(O)NCN(C)CC=CNCN1[C@@H1]=CNC[C@@H1]C(NC(=O)CCN(O)[C@@H1])C(C)=O FDA Approved: False Molecular Formula: C22H47N14O4 Molecular Weight: 571.7120000000002 DiffDock Confidence: -2.86 GNINA Minimized Affinity: -4.25307 GNINA Scored Affinity: 1.151 Adjusted Dock Score: 0.6639577272727273 Good Docking Quality: False Synthesis Accessibility Score: 6.122311095502123 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.51774338727167 Epoxide Ring Present: False PAINS: False logP: -3.6609200000000017 Hydrogen Bond Acceptors: 17.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.03133896683036268 TPSA: 199.06999999999996 AMES: 0.9330252051353455 BBB Martins: 0.1215799380093813 Bioavailability Ma: 0.7291479706764221 Carcinogens Lagunin: 0.7327986359596252 ClinTox: 0.4127187870442867 Top Similarities: []
273	C6H13N5O	-1.09	-2.85557	7.181915166843854	Difficult	0.044444444444444446	False	False
AI Model: v2 @ 0.1 SMILES: N1NNCC(CC2[NH1]C3N[C@@H1]31)O2 FDA Approved: False Molecular Formula: C6H13N5O Molecular Weight: 171.20399999999998 DiffDock Confidence: -1.09 GNINA Minimized Affinity: -2.85557 GNINA Scored Affinity: 1.23487 Adjusted Dock Score: 0.6889350000000001 Good Docking Quality: False Synthesis Accessibility Score: 7.181915166843854 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.044444444444444446 Overall Score: 0.5170985240701367 Epoxide Ring Present: False PAINS: False logP: -2.4411999999999976 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.26057762808097323 TPSA: 79.29 AMES: 0.9974264621734619 BBB Martins: 0.2774471346288919 Bioavailability Ma: 0.9754677891731263 Carcinogens Lagunin: 0.61262989314273 ClinTox: 0.06199118944864494 Top Similarities: [ { "cid": 137345967, "canonical_smiles": "C1COCCN1C(=NC(=N)N)N", "iupac_name": "N'-carbamimidoylmorpholine-4-carboximidamide", "tanimoto_similarity": 0.044444444444444446 }, { "cid": 71655, "canonical_smiles": "C1COCCN1C(=N)N=C(N)N", "iupac_name": "N-(diaminomethylidene)morpholine-4-carboximidamide", "tanimoto_similarity": 0.043478260869565216 }, { "cid": 137350213, "canonical_smiles": "C(CCNC(=O)CN=[N+]=[N-])CN", "iupac_name": "N-(4-aminobutyl)-2-azidoacetamide", "tanimoto_similarity": 0.0196078431372549 } ]
274	C14H24N4O3	-2.23	-3.54433	6.145628598913448	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNCCC(CC)CC1C2N[C@@H1]2OC3[C@H1]CO[C@@H1]C13N=O FDA Approved: False Molecular Formula: C14H24N4O3 Molecular Weight: 296.37100000000004 DiffDock Confidence: -2.23 GNINA Minimized Affinity: -3.54433 GNINA Scored Affinity: 1.49758 Adjusted Dock Score: 0.6632422727272727 Good Docking Quality: False Synthesis Accessibility Score: 6.145628598913448 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5167601750746507 Epoxide Ring Present: False PAINS: False logP: 0.4704800000000005 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.27269756381167004 TPSA: 107.88 AMES: 0.9903839707374573 BBB Martins: 0.4428036257624626 Bioavailability Ma: 0.9588778495788575 Carcinogens Lagunin: 0.8527083158493042 ClinTox: 0.7481043577194214 Top Similarities: []
275	C27H64N11O2	-3.68	-4.10149	4.780655182597164	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNCCNN(CCCC)CCCCCNC(C)CC[C@@H1]CNONCCC=O FDA Approved: False Molecular Formula: C27H64N11O2 Molecular Weight: 574.8840000000005 DiffDock Confidence: -3.68 GNINA Minimized Affinity: -4.10149 GNINA Scored Affinity: -1.70725 Adjusted Dock Score: 0.6160677272727272 Good Docking Quality: False Synthesis Accessibility Score: 4.780655182597164 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5164294631140024 Epoxide Ring Present: False PAINS: False logP: 0.033390000000004694 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.028208852237697063 TPSA: 149.83999999999997 AMES: 0.9181547522544861 BBB Martins: 0.20241597890853882 Bioavailability Ma: 0.4859062165021896 Carcinogens Lagunin: 0.815104854106903 ClinTox: 0.33558256179094315 Top Similarities: []
276	C19H36N7O4	-2.59	-3.82611	6.016486639370186	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNC[C@H1]C(CCC[NH1]N=CNN1CC=CCCNC)O[C@H1]N[C@@H1]C(O1)COC=O FDA Approved: False Molecular Formula: C19H36N7O4 Molecular Weight: 426.54200000000014 DiffDock Confidence: -2.59 GNINA Minimized Affinity: -3.82611 GNINA Scored Affinity: 65.34435 Adjusted Dock Score: 0.6580504545454546 Good Docking Quality: False Synthesis Accessibility Score: 6.016486639370186 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5162553145796525 Epoxide Ring Present: False PAINS: False logP: -0.5618299999999936 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 5.0 Lipinski: 3.0 QED: 0.16698038046052263 TPSA: 120.51000000000002 AMES: 0.941554844379425 BBB Martins: 0.2225844033062458 Bioavailability Ma: 0.8645087718963623 Carcinogens Lagunin: 0.7490811109542846 ClinTox: 0.5623284101486206 Top Similarities: []
277	C21H39N13O4	-2.94	-4.38416	6.2654609209741885	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNC=NNNNCNCNN=CC(NNONCCC(C)C#C[C@@H1]O[C@@H1]CCN1CC=CCC1=O)N=O FDA Approved: False Molecular Formula: C21H39N13O4 Molecular Weight: 537.6300000000005 DiffDock Confidence: -2.94 GNINA Minimized Affinity: -4.38416 GNINA Scored Affinity: 1.4922 Adjusted Dock Score: 0.6659163636363636 Good Docking Quality: False Synthesis Accessibility Score: 6.2654609209741885 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.515835393675321 Epoxide Ring Present: False PAINS: False logP: -2.000819999999992 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.010133576186356965 TPSA: 201.19 AMES: 0.9916372418403625 BBB Martins: 0.19069720432162285 Bioavailability Ma: 0.7362979292869568 Carcinogens Lagunin: 0.9141398668289185 ClinTox: 0.5089144229888916 Top Similarities: []
278	C25H61N11O2	-3.53	-3.93696	4.817139567282009	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNCCNN(CCCC)CCCCCNC(C)CC(N)ONCCC=O FDA Approved: False Molecular Formula: C25H61N11O2 Molecular Weight: 547.8380000000005 DiffDock Confidence: -3.53 GNINA Minimized Affinity: -3.93696 GNINA Scored Affinity: 5.32118 Adjusted Dock Score: 0.6160890909090909 Good Docking Quality: False Synthesis Accessibility Score: 4.817139567282009 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5156325853735311 Epoxide Ring Present: False PAINS: False logP: -0.7807999999999986 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.022094342918485065 TPSA: 163.82999999999998 AMES: 0.9586321353912354 BBB Martins: 0.21546377316117288 Bioavailability Ma: 0.6037797331809998 Carcinogens Lagunin: 0.8382171034812927 ClinTox: 0.46632092297077177 Top Similarities: []
279	C23H59N13O2	-3.21	-3.77996	5.101342672433737	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCNCNNNCCNNC(C)CCCCCCCNC(C)CN(N)ONCCC=O FDA Approved: False Molecular Formula: C23H59N13O2 Molecular Weight: 549.8140000000005 DiffDock Confidence: -3.21 GNINA Minimized Affinity: -3.77996 GNINA Scored Affinity: -0.90439 Adjusted Dock Score: 0.6249527272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.101342672433737 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5150783244509675 Epoxide Ring Present: False PAINS: False logP: -2.204200000000003 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 12.0 Lipinski: 1.0 QED: 0.014225444760962247 TPSA: 187.89 AMES: 0.9713599205017089 BBB Martins: 0.17856243252754211 Bioavailability Ma: 0.6329675555229187 Carcinogens Lagunin: 0.8912593722343445 ClinTox: 0.41774816289544103 Top Similarities: []
280	C11H21N6O4	-1.86	-2.98724	6.827630505678071	Difficult	0.11904761904761904	False	True
AI Model: v2 @ 0.1 SMILES: NNN=NC(CC[NH1]C1N[C@@H1]1OO[C@@H1][C@H1]C2C[C@@H1]CO)O2 FDA Approved: False Molecular Formula: C11H21N6O4 Molecular Weight: 301.32700000000006 DiffDock Confidence: -1.86 GNINA Minimized Affinity: -2.98724 GNINA Scored Affinity: 3.4031 Adjusted Dock Score: 0.65642 Good Docking Quality: False Synthesis Accessibility Score: 6.827630505678071 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.11904761904761904 Overall Score: 0.5150272427309636 Epoxide Ring Present: False PAINS: True logP: -1.3221299999999983 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.13813736799269166 TPSA: 144.66 AMES: 0.9941594719886779 BBB Martins: 0.18753846678882838 Bioavailability Ma: 0.9609081864356994 Carcinogens Lagunin: 0.658533924818039 ClinTox: 0.3631233774125576 Top Similarities: [ { "cid": 140770045, "canonical_smiles": "CCOC1C[N+]2=C(NC(C3C2(C1(O)O)NC(=N3)N)CO)N", "iupac_name": "(3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol", "tanimoto_similarity": 0.11904761904761904 }, { "cid": 140770000, "canonical_smiles": "CCOC1CN2C(=NC(C3C2(C1(O)O)NC(=[NH+]3)N)CO)N", "iupac_name": "(3aS,4R,9R,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-10,10-diol", "tanimoto_similarity": 0.11627906976744186 }, { "cid": 140770046, "canonical_smiles": "CCOC1CN2C(=NC(C3C2(C1(O)O)NC(=[NH+]3)N)CO)N", "iupac_name": "(3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-10,10-diol", "tanimoto_similarity": 0.11627906976744186 } ]
281	C22H40ClN7O6	-3.31	-5.07709	6.697748858342093	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CN(N=CCC(C1)NC2NONN)OCOCC=C2CC1CNCC(=COCCCCOC=O)CCl FDA Approved: False Molecular Formula: C22H40ClN7O6 Molecular Weight: 534.0580000000004 DiffDock Confidence: -3.31 GNINA Minimized Affinity: -5.07709 GNINA Scored Affinity: 20.79209 Adjusted Dock Score: 0.6789131818181818 Good Docking Quality: False Synthesis Accessibility Score: 6.697748858342093 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5146769268853273 Epoxide Ring Present: False PAINS: False logP: 0.41570000000000507 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 5.0 Lipinski: 2.0 QED: 0.03766902018989891 TPSA: 152.96 AMES: 0.9886708498001099 BBB Martins: 0.47060284614562986 Bioavailability Ma: 0.9150063872337342 Carcinogens Lagunin: 0.7393130421638489 ClinTox: 0.8163070917129517 Top Similarities: []
282	C9H19NO4-	-2.5	-2.81293	4.889780460648107	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: NCC(CC)[C@H1]C(O)OCCOC[O-1] FDA Approved: False Molecular Formula: C9H19NO4- Molecular Weight: 205.25399999999993 DiffDock Confidence: -2.5 GNINA Minimized Affinity: -2.81293 GNINA Scored Affinity: -1.27915 Adjusted Dock Score: 0.6164968181818182 Good Docking Quality: False Synthesis Accessibility Score: 4.889780460648107 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5142833660260018 Epoxide Ring Present: False PAINS: False logP: -1.155009999999999 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3662005457795942 TPSA: 87.77000000000001 AMES: 0.1883399724960327 BBB Martins: 0.6939427375793457 Bioavailability Ma: 0.9171015620231628 Carcinogens Lagunin: 0.39111526012420655 ClinTox: 0.03412728626281023 Top Similarities: []
283	C16H29N2O3+	-2.36	-2.66269	5.766009375423742	Moderate	0.1282051282051282	False	False
AI Model: v3 @ 0.4 SMILES: CCC(NC)C(C)(CC=O)CC([NH3+1])OC=C(C1C)OC=C1 FDA Approved: False Molecular Formula: C16H29N2O3+ Molecular Weight: 297.419 DiffDock Confidence: -2.36 GNINA Minimized Affinity: -2.66269 GNINA Scored Affinity: -1.62386 Adjusted Dock Score: 0.6166677272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.766009375423742 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1282051282051282 Overall Score: 0.514153472504181 Epoxide Ring Present: False PAINS: False logP: 1.5758000000000005 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.3847595873940593 TPSA: 75.2 AMES: 0.21966409981250762 BBB Martins: 0.40376037955284116 Bioavailability Ma: 0.5737889587879181 Carcinogens Lagunin: 0.20146153271198272 ClinTox: 0.007778038154356182 Top Similarities: [ { "cid": 89568795, "canonical_smiles": "CC(C)C(=[N+]1C(CC(=O)N1)OCCCCOC=C)C(C)C", "iupac_name": "1-(2,4-dimethylpentan-3-ylidene)-5-(4-ethenoxybutoxy)pyrazolidin-1-ium-3-one", "tanimoto_similarity": 0.1282051282051282 }, { "cid": 124094149, "canonical_smiles": "CC(C[N+](C)(C)CCCN1C(=O)CC(C1=O)CC(=C)C)O", "iupac_name": "2-hydroxypropyl-dimethyl-[3-[3-(2-methylprop-2-enyl)-2,5-dioxopyrrolidin-1-yl]propyl]azanium", "tanimoto_similarity": 0.12658227848101267 }, { "cid": 70582898, "canonical_smiles": "CCCC(C)([N+]1(CC=NC=C1)C(C)(C)C)OC(=O)OCC", "iupac_name": "2-(1-tert-butyl-2H-pyrazin-1-ium-1-yl)pentan-2-yl ethyl carbonate", "tanimoto_similarity": 0.11538461538461539 } ]
284	C21H44N11O3	-2.76	-4.18441	6.356344973070765	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCNNNNN1C(C)NC(N)C(C)NCC1C(N)CN[C@@H1]C(=CC2=CC2C)OOCCC=O FDA Approved: False Molecular Formula: C21H44N11O3 Molecular Weight: 498.6570000000003 DiffDock Confidence: -2.76 GNINA Minimized Affinity: -4.18441 GNINA Scored Affinity: -1.27828 Adjusted Dock Score: 0.6658368181818182 Good Docking Quality: False Synthesis Accessibility Score: 6.356344973070765 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5137640435277204 Epoxide Ring Present: False PAINS: False logP: -2.8597100000000024 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 10.0 Lipinski: 2.0 QED: 0.024625275348613845 TPSA: 187.04999999999998 AMES: 0.9685747504234314 BBB Martins: 0.13723514433950185 Bioavailability Ma: 0.6638634145259857 Carcinogens Lagunin: 0.7695300936698913 ClinTox: 0.47504933178424835 Top Similarities: []
285	C21H54N12O2	-2.97	-2.97672	5.172199953939629	Moderate	0.10588235294117647	False	False
AI Model: v4 @ 0.1 SMILES: CNCCNNNCNCNNNC(N(CCCC)CCCC)CNC(C)CNONCCC=O FDA Approved: False Molecular Formula: C21H54N12O2 Molecular Weight: 506.74500000000046 DiffDock Confidence: -2.97 GNINA Minimized Affinity: -2.97672 GNINA Scored Affinity: 9.87833 Adjusted Dock Score: 0.6004418181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.172199953939629 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.10588235294117647 Overall Score: 0.5134539802273665 Epoxide Ring Present: False PAINS: False logP: -2.2707999999999986 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.022784920942930123 TPSA: 161.86999999999998 AMES: 0.9702906727790832 BBB Martins: 0.1857650088146329 Bioavailability Ma: 0.6473783791065216 Carcinogens Lagunin: 0.9128687977790833 ClinTox: 0.3426927622407675 Top Similarities: [ { "cid": 159058120, "canonical_smiles": "CCCCC(CC)CN=C(N)N.CC(C)CN=C(N)N.COCCN=C(N)N.C(CO)N=C(N)N", "iupac_name": "2-(2-ethylhexyl)guanidine;2-(2-hydroxyethyl)guanidine;2-(2-methoxyethyl)guanidine;2-(2-methylpropyl)guanidine", "tanimoto_similarity": 0.10588235294117647 } ]
286	C76H129ClN19O19	-2.86	-6.32929	9.150423330426566	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: C12NC3=CCNNCCCNNCCCN4NCCCONCCCCC4CC(=O)NN(C)OC(=O)O[C@@H1]OCN=CC=CCC5(Cl)C1CC[C@H1]5C(C)NC(CCC([C@@H1])C=O)C2CC[C@H1](C)CNC(=O)OC(=O)ON[C@@H1]CCOCC(C6=O)=CCCC6CN([C@@H1])C(OCCONCCN)OO[C@@H1]C(C)CC3(ON[C@@H1][C@@H1]C)CN[C@@H1]=O FDA Approved: False Molecular Formula: C76H129ClN19O19 Molecular Weight: 1648.4350000000009 DiffDock Confidence: -2.86 GNINA Minimized Affinity: -6.32929 GNINA Scored Affinity: 8.17838 Adjusted Dock Score: 0.7583313636363637 Good Docking Quality: False Synthesis Accessibility Score: 9.150423330426566 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5117948679097127 Epoxide Ring Present: False PAINS: False logP: 3.4497299999999838 Hydrogen Bond Acceptors: 35.0 Hydrogen Bond Donors: 15.0 Lipinski: 1.0 QED: 0.017766119354077334 TPSA: 446.77 AMES: 0.9858606338500977 BBB Martins: 0.28403692692518234 Bioavailability Ma: 0.9514442682266235 Carcinogens Lagunin: 0.7014131426811219 ClinTox: 0.9294281125068664 Top Similarities: []
287	C11H24N7O-	-2.71	-3.27374	5.3425930400849015	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CCC=NCCNCNC1NN=CN1N(C)CC[O-1] FDA Approved: False Molecular Formula: C11H24N7O- Molecular Weight: 270.36100000000005 DiffDock Confidence: -2.71 GNINA Minimized Affinity: -3.27374 GNINA Scored Affinity: -0.40651 Adjusted Dock Score: 0.6269427272727274 Good Docking Quality: False Synthesis Accessibility Score: 5.3425930400849015 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5110107051698306 Epoxide Ring Present: False PAINS: False logP: -2.0568999999999944 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2402887140991161 TPSA: 90.35 AMES: 0.9438944578170776 BBB Martins: 0.3270746596157551 Bioavailability Ma: 0.9512816429138183 Carcinogens Lagunin: 0.8763748168945312 ClinTox: 0.1329339724034071 Top Similarities: []
288	C18H40N8O5	-3.19	-3.67377	5.294327555637896	Moderate	0.014492753623188406	False	False
AI Model: v4 @ 0.4 SMILES: CNCNN(CCCCNNCCNNC=O)C(C)C(C)CC(N)OOC(=O)CC=O FDA Approved: False Molecular Formula: C18H40N8O5 Molecular Weight: 448.5690000000003 DiffDock Confidence: -3.19 GNINA Minimized Affinity: -3.67377 GNINA Scored Affinity: 1.48204 Adjusted Dock Score: 0.6211259090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.294327555637896 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.014492753623188406 Overall Score: 0.5104762527161716 Epoxide Ring Present: False PAINS: False logP: -2.141799999999991 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 7.0 Lipinski: 2.0 QED: 0.023966431827342767 TPSA: 171.10999999999999 AMES: 0.9485491156578064 BBB Martins: 0.25325205773115156 Bioavailability Ma: 0.6871185600757599 Carcinogens Lagunin: 0.8784880757331848 ClinTox: 0.7073911011219025 Top Similarities: [ { "cid": 139056766, "canonical_smiles": "C1CN2CCN=CC=NCCN(CCN=CC=N1)CCN=CC=NCC2.O.O.O.O.O", "iupac_name": "1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosa-4,6,13,15,21,23-hexaene;pentahydrate", "tanimoto_similarity": 0.014492753623188406 } ]
289	C7H10N5O+	-2.23	-3.33274	6.5048697440051075	Difficult	0.05	False	True
AI Model: v2 @ 0.7 SMILES: N1=CN=NC(CC=O)[NH2+1]C#C.[NH1][C@@H1]1 FDA Approved: False Molecular Formula: C7H10N5O+ Molecular Weight: 180.19100000000003 DiffDock Confidence: -2.23 GNINA Minimized Affinity: -3.33274 GNINA Scored Affinity: -0.97594 Adjusted Dock Score: 0.6536245454545455 Good Docking Quality: False Synthesis Accessibility Score: 6.5048697440051075 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.05 Overall Score: 0.5100255157897855 Epoxide Ring Present: False PAINS: True logP: -1.0617099999999995 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 1.0 Lipinski: 4.0 QED: 0.1820169380692291 TPSA: 94.55999999999999 AMES: 0.9230611085891723 BBB Martins: 0.1707777798175812 Bioavailability Ma: 0.7135033726692199 Carcinogens Lagunin: 0.6704189717769623 ClinTox: 0.005624520916899201 Top Similarities: [ { "cid": 135398562, "canonical_smiles": "C1=C(C2=C(N1)N=C(NC2=O)N)C[NH3+]", "iupac_name": "(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylazanium", "tanimoto_similarity": 0.05 }, { "cid": 135567409, "canonical_smiles": "[CH2-]C1CNC2=C(N1)C(=O)NC(=N2)N", "iupac_name": "(6R)-2-amino-6-methanidyl-5,6,7,8-tetrahydro-3H-pteridin-4-one", "tanimoto_similarity": 0.03278688524590164 }, { "cid": 57817394, "canonical_smiles": "CN1C=NC2=C1N=C[N+](=C2N)CO", "iupac_name": "(6-amino-9-methylpurin-1-ium-1-yl)methanol", "tanimoto_similarity": 0.03278688524590164 } ]
290	C14H19N5O4	-2.56	-4.74109	7.577431738458388	Difficult	0.0	False	False
AI Model: v2 @ 0.4 SMILES: C1NNN2C(C[NH1])C3([C@@H1])COO[C@@H1][C@H1]CO[C@@H1]C3(N=O)C4C1C42 FDA Approved: False Molecular Formula: C14H19N5O4 Molecular Weight: 321.337 DiffDock Confidence: -2.56 GNINA Minimized Affinity: -4.74109 GNINA Scored Affinity: -2.09228 Adjusted Dock Score: 0.7011404545454545 Good Docking Quality: False Synthesis Accessibility Score: 7.577431738458388 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5095761457110257 Epoxide Ring Present: False PAINS: False logP: -0.7001399999999982 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5112169005735413 TPSA: 108.22 AMES: 0.9776318430900574 BBB Martins: 0.611302626132965 Bioavailability Ma: 0.9069193363189697 Carcinogens Lagunin: 0.629876184463501 ClinTox: 0.5801941096782685 Top Similarities: []
291	C13H23N7O3	-2.43	-3.19479	6.42755480904332	Difficult	0.10465116279069768	False	True
AI Model: v2 @ 0.7 SMILES: N1=CCCN=NC(N)[C@@H1][C@@H1][C@@H1](O)C[C@@H1]CON=O.[NH1][C@H1]1C[C@@H1]=N FDA Approved: False Molecular Formula: C13H23N7O3 Molecular Weight: 325.373 DiffDock Confidence: -2.43 GNINA Minimized Affinity: -3.19479 GNINA Scored Affinity: -0.3896 Adjusted Dock Score: 0.6373540909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.42755480904332 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.10465116279069768 Overall Score: 0.5093655044196622 Epoxide Ring Present: False PAINS: True logP: 0.8948399999999994 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.13351606037342395 TPSA: 169.64000000000001 AMES: 0.8791157484054566 BBB Martins: 0.11051854863762856 Bioavailability Ma: 0.8766404032707215 Carcinogens Lagunin: 0.696033775806427 ClinTox: 0.22497473955154418 Top Similarities: [ { "cid": 44596663, "canonical_smiles": "COC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CN=CN1)N", "iupac_name": "methyl (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate", "tanimoto_similarity": 0.10465116279069768 }, { "cid": 25203207, "canonical_smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CC(CC[NH3+])[NH3+])O)O)N", "iupac_name": "[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-4-azaniumylbutan-2-yl]azanium", "tanimoto_similarity": 0.08139534883720931 }, { "cid": 6452400, "canonical_smiles": "CC(=O)CC(C)(C)NC(=O)C=C.C=O.C1(=NC(=NC(=N1)N)N)N", "iupac_name": "formaldehyde;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;1,3,5-triazine-2,4,6-triamine", "tanimoto_similarity": 0.0684931506849315 } ]
292	C13H19N3O3	-1.85	-3.81694	7.427712213286485	Difficult	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N12C(N3)(O)C4C[C@H1]3C1CN(O)C(C(C)C45C6C5)C6O2 FDA Approved: False Molecular Formula: C13H19N3O3 Molecular Weight: 265.313 DiffDock Confidence: -1.85 GNINA Minimized Affinity: -3.81694 GNINA Scored Affinity: 1.23307 Adjusted Dock Score: 0.6946336363636364 Good Docking Quality: False Synthesis Accessibility Score: 7.427712213286485 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5086738144522196 Epoxide Ring Present: False PAINS: False logP: -0.6619999999999986 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5400721146034292 TPSA: 68.2 AMES: 0.5823722839355469 BBB Martins: 0.8725000023841858 Bioavailability Ma: 0.9140674471855164 Carcinogens Lagunin: 0.02224549187812954 ClinTox: 0.48671520352363584 Top Similarities: []
293	C18H31N7O6	-3.05	-3.12999	5.661430954564549	Moderate	0.1326530612244898	False	False
AI Model: v2 @ 0.7 SMILES: NCCNC(CC=O)COC=C(NN[C@H1])ONC(=C)NC(CNC=O)C(CC=O)C=O FDA Approved: False Molecular Formula: C18H31N7O6 Molecular Weight: 441.4890000000002 DiffDock Confidence: -3.05 GNINA Minimized Affinity: -3.12999 GNINA Scored Affinity: -1.10432 Adjusted Dock Score: 0.6034086363636364 Good Docking Quality: False Synthesis Accessibility Score: 5.661430954564549 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.1326530612244898 Overall Score: 0.5085262182741582 Epoxide Ring Present: False PAINS: False logP: -2.828709999999993 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 7.0 Lipinski: 2.0 QED: 0.03958544346540297 TPSA: 184.93999999999997 AMES: 0.9826487898826599 BBB Martins: 0.22775833755731584 Bioavailability Ma: 0.6629914045333862 Carcinogens Lagunin: 0.7869112014770507 ClinTox: 0.3460999794304371 Top Similarities: [ { "cid": 6852151, "canonical_smiles": "CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)NC=O", "iupac_name": "(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid", "tanimoto_similarity": 0.1326530612244898 }, { "cid": 44563795, "canonical_smiles": "CC(C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CN", "iupac_name": "(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide", "tanimoto_similarity": 0.12222222222222222 }, { "cid": 122707112, "canonical_smiles": "CC(C[NH2+]C(CCC(C(=O)O)[NH3+])CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)O", "iupac_name": "[(2S,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-azaniumyl-5-carboxypentan-2-yl]-[(2R)-2-hydroxypropyl]azanium", "tanimoto_similarity": 0.07407407407407407 } ]
294	C18H37N4O7P	-3.48	-4.47483	5.926275436031324	Moderate	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1C(N)NCCC2CC23CC3CC(=O)CCOCCCOC[NH1]OCC.POOO1 FDA Approved: False Molecular Formula: C18H37N4O7P Molecular Weight: 452.4890000000002 DiffDock Confidence: -3.48 GNINA Minimized Affinity: -4.47483 GNINA Scored Affinity: 6.24948 Adjusted Dock Score: 0.6430377272727272 Good Docking Quality: False Synthesis Accessibility Score: 5.926275436031324 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5085017352599099 Epoxide Ring Present: False PAINS: False logP: 0.6802999999999997 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 4.0 Lipinski: 3.0 QED: 0.06437216032405536 TPSA: 134.56000000000003 AMES: 0.8530478715896607 BBB Martins: 0.4778774917125702 Bioavailability Ma: 0.9494972705841065 Carcinogens Lagunin: 0.3221491813659668 ClinTox: 0.537472927570343 Top Similarities: []
295	C8H14O3	-2.32	-2.36695	4.82295109952428	Moderate	0.0	False	False
AI Model: v3 @ 0.7 SMILES: CCC(O[C@@H1][C@H1]CC)OC=O FDA Approved: False Molecular Formula: C8H14O3 Molecular Weight: 158.19699999999997 DiffDock Confidence: -2.32 GNINA Minimized Affinity: -2.36695 GNINA Scored Affinity: 0.39458 Adjusted Dock Score: 0.6052249999999999 Good Docking Quality: False Synthesis Accessibility Score: 4.82295109952428 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5084417811216826 Epoxide Ring Present: False PAINS: False logP: 1.68818 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 0.0 Lipinski: 4.0 QED: 0.32108989086827944 TPSA: 35.53 AMES: 0.8046101927757263 BBB Martins: 0.9872399091720581 Bioavailability Ma: 0.9565318465232849 Carcinogens Lagunin: 0.7475657105445862 ClinTox: 0.02248044703155756 Top Similarities: []
296	C24H55N12O6	-3.21	-4.18608	5.971956513387374	Moderate	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNCCCCCCNCNNCCONN(NCCC=N)COCONC(C[C@@H1]O[C@@H1]C)NOCNC(C)[C@@H1]N=O FDA Approved: False Molecular Formula: C24H55N12O6 Molecular Weight: 607.7820000000002 DiffDock Confidence: -3.21 GNINA Minimized Affinity: -4.18608 GNINA Scored Affinity: 5.05816 Adjusted Dock Score: 0.6434127272727274 Good Docking Quality: False Synthesis Accessibility Score: 5.971956513387374 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5077303502075534 Epoxide Ring Present: False PAINS: False logP: -0.3959599999999912 Hydrogen Bond Acceptors: 18.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.014436862517659221 TPSA: 210.94 AMES: 0.9874683260917664 BBB Martins: 0.1540659866295755 Bioavailability Ma: 0.7321948051452637 Carcinogens Lagunin: 0.9309913396835328 ClinTox: 0.5393813043832779 Top Similarities: []
297	C11H30N9O	-3.14	-3.11868	4.670213607821829	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNCCNNNCNCNNNCC[C@@H1]NCCC=O FDA Approved: False Molecular Formula: C11H30N9O Molecular Weight: 304.4230000000001 DiffDock Confidence: -3.14 GNINA Minimized Affinity: -3.11868 GNINA Scored Affinity: 3.10721 Adjusted Dock Score: 0.5983945454545454 Good Docking Quality: False Synthesis Accessibility Score: 4.670213607821829 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5073961521494139 Epoxide Ring Present: False PAINS: False logP: -3.3615099999999956 Hydrogen Bond Acceptors: 10.0 Hydrogen Bond Donors: 9.0 Lipinski: 3.0 QED: 0.05484458126252183 TPSA: 125.34 AMES: 0.9889027714729309 BBB Martins: 0.1277412822470069 Bioavailability Ma: 0.9052279829978943 Carcinogens Lagunin: 0.981138014793396 ClinTox: 0.061598160001449284 Top Similarities: []
298	C20H42N11O3	-3.1	-4.02303	5.9328646060951264	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNC=NC(CNCNNNCC(C)CCC=CN)CN=C(CCN[C@@H1]CNONC=O)C=O FDA Approved: False Molecular Formula: C20H42N11O3 Molecular Weight: 484.6300000000003 DiffDock Confidence: -3.1 GNINA Minimized Affinity: -4.02303 GNINA Scored Affinity: 1.0449 Adjusted Dock Score: 0.6415013636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.9328646060951264 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5073566728948559 Epoxide Ring Present: False PAINS: False logP: -2.399109999999996 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.016762143891505068 TPSA: 190.34999999999997 AMES: 0.9541789650917053 BBB Martins: 0.19732674695551394 Bioavailability Ma: 0.700987946987152 Carcinogens Lagunin: 0.8379957795143127 ClinTox: 0.45755764544010163 Top Similarities: []
299	C25H53N12O3	-3.22	-3.93401	5.655708066488584	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNCCC=CNNNCNN=CC(NC(C)NCCCCC)CNCCC#CNN[C@@H1]CNOOCCC=O FDA Approved: False Molecular Formula: C25H53N12O3 Molecular Weight: 569.7800000000003 DiffDock Confidence: -3.22 GNINA Minimized Affinity: -3.93401 GNINA Scored Affinity: 23.18768 Adjusted Dock Score: 0.631455 Good Docking Quality: False Synthesis Accessibility Score: 5.655708066488584 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5069855707446982 Epoxide Ring Present: False PAINS: False logP: -1.43631 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.007077849364797069 TPSA: 180.21999999999997 AMES: 0.9549429655075073 BBB Martins: 0.1194142147898674 Bioavailability Ma: 0.5145071506500244 Carcinogens Lagunin: 0.8530882120132446 ClinTox: 0.38957532942295076 Top Similarities: []
300	C16H31N10O6	-2.16	-3.84804	7.135127795907643	Difficult	0.0	False	False
AI Model: v2 @ 0.7 SMILES: N1NN=CCC2NCNCC=NN[C@@H1]O[C@@H1](C[C@@H1](OC)N=O)NO2.[NH1][C@@H1]1CC[C@@H1]OC=O FDA Approved: False Molecular Formula: C16H31N10O6 Molecular Weight: 459.4880000000002 DiffDock Confidence: -2.16 GNINA Minimized Affinity: -3.84804 GNINA Scored Affinity: -0.67539 Adjusted Dock Score: 0.6805472727272728 Good Docking Quality: False Synthesis Accessibility Score: 7.135127795907643 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5060195540303353 Epoxide Ring Present: False PAINS: False logP: -1.6555199999999928 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 6.0 Lipinski: 2.0 QED: 0.05678871124077432 TPSA: 204.12 AMES: 0.9989592075347901 BBB Martins: 0.23602706901729106 Bioavailability Ma: 0.9582983970642089 Carcinogens Lagunin: 0.9386793613433838 ClinTox: 0.6499811112880707 Top Similarities: []
301	C13H25N5O3	-2.27	-3.07608	5.971935272157003	Moderate	0.0	False	False
AI Model: v2 @ 0.4 SMILES: NNC[C@H1]C(CC1C[NH1]C2N[C@@H1]2O)(C)C[C@@H1]C1CON=O FDA Approved: False Molecular Formula: C13H25N5O3 Molecular Weight: 299.37500000000006 DiffDock Confidence: -2.27 GNINA Minimized Affinity: -3.07608 GNINA Scored Affinity: -1.07104 Adjusted Dock Score: 0.6399581818181819 Good Docking Quality: False Synthesis Accessibility Score: 5.971935272157003 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5054853676894404 Epoxide Ring Present: False PAINS: False logP: -0.5739199999999987 Hydrogen Bond Acceptors: 8.0 Hydrogen Bond Donors: 5.0 Lipinski: 4.0 QED: 0.16660856996147022 TPSA: 130.91 AMES: 0.9620550632476806 BBB Martins: 0.28777811750769616 Bioavailability Ma: 0.9267791509628296 Carcinogens Lagunin: 0.6804446280002594 ClinTox: 0.4725528359413147 Top Similarities: []
302	C22H58N14O2	-3.62	-3.82228	5.013102693416628	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCNNNCNCNNNCCNN(C)CCCCCCCCNC(C)CN(N)ONCCC=O FDA Approved: False Molecular Formula: C22H58N14O2 Molecular Weight: 550.8020000000005 DiffDock Confidence: -3.62 GNINA Minimized Affinity: -3.82228 GNINA Scored Affinity: 2.18465 Adjusted Dock Score: 0.6063763636363636 Good Docking Quality: False Synthesis Accessibility Score: 5.013102693416628 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5049645765099335 Epoxide Ring Present: False PAINS: False logP: -3.1360000000000037 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 12.0 Lipinski: 1.0 QED: 0.013210275249034453 TPSA: 191.12999999999997 AMES: 0.976051127910614 BBB Martins: 0.17433297401294112 Bioavailability Ma: 0.6359722167253494 Carcinogens Lagunin: 0.8941108107566833 ClinTox: 0.3644998721778393 Top Similarities: []
303	C11H22N3O2S+	-1.31	-2.3041	6.394274646756196	Difficult	0.0	False	False
AI Model: v3 @ 0.7 SMILES: N12ONC1C=C(C(CC)CC2C[NH3+1])CCS=O FDA Approved: False Molecular Formula: C11H22N3O2S+ Molecular Weight: 260.383 DiffDock Confidence: -1.31 GNINA Minimized Affinity: -2.3041 GNINA Scored Affinity: 1.97071 Adjusted Dock Score: 0.6528681818181818 Good Docking Quality: False Synthesis Accessibility Score: 6.394274646756196 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5044915482539027 Epoxide Ring Present: False PAINS: False logP: -0.6334999999999986 Hydrogen Bond Acceptors: 4.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.4545166419756614 TPSA: 69.21000000000001 AMES: 0.8407639026641845 BBB Martins: 0.44952490031719206 Bioavailability Ma: 0.7264814734458923 Carcinogens Lagunin: 0.23110789880156518 ClinTox: 0.01277881592977792 Top Similarities: []
304	C24H59N11O2	-3.33	-3.14569	4.588165579881255	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNCCNN(CCCC)CCCCCNC(C)CNONCCC=O FDA Approved: False Molecular Formula: C24H59N11O2 Molecular Weight: 533.8110000000006 DiffDock Confidence: -3.33 GNINA Minimized Affinity: -3.14569 GNINA Scored Affinity: -0.38602 Adjusted Dock Score: 0.5901222727272728 Good Docking Quality: False Synthesis Accessibility Score: 4.588165579881255 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5038424643864773 Epoxide Ring Present: False PAINS: False logP: -0.9510999999999963 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.0294325970926361 TPSA: 149.83999999999997 AMES: 0.9478488683700561 BBB Martins: 0.2425568237900734 Bioavailability Ma: 0.5612847447395325 Carcinogens Lagunin: 0.8472253322601319 ClinTox: 0.3793638199567795 Top Similarities: []
305	C22H53N11O3	-3.5	-3.58608	4.96715965333952	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNCCNN(C=O)CCCCCNC(C)CC(N)ONCCC=O FDA Approved: False Molecular Formula: C22H53N11O3 Molecular Weight: 519.7400000000005 DiffDock Confidence: -3.5 GNINA Minimized Affinity: -3.58608 GNINA Scored Affinity: 0.58492 Adjusted Dock Score: 0.60164 Good Docking Quality: False Synthesis Accessibility Score: 4.96715965333952 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.502906896592455 Epoxide Ring Present: False PAINS: False logP: -2.4245 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 10.0 Lipinski: 1.0 QED: 0.02096512258179094 TPSA: 180.89999999999998 AMES: 0.9591501832008362 BBB Martins: 0.15473804883658887 Bioavailability Ma: 0.6696439206600189 Carcinogens Lagunin: 0.8786721229553223 ClinTox: 0.508264034986496 Top Similarities: []
306	C38H76N11O6	-3.45	-4.26599	5.959788583828061	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCC(CNCNNNCCNNCCCC)CCCCCNC(C)CC(NCCC=O)CCOC(=O)O[C@@H1]OC=NC=CCCC(C)CC=NC=O FDA Approved: False Molecular Formula: C38H76N11O6 Molecular Weight: 783.0970000000002 DiffDock Confidence: -3.45 GNINA Minimized Affinity: -4.26599 GNINA Scored Affinity: 0.37513 Adjusted Dock Score: 0.6350450000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.959788583828061 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.502561725914932 Epoxide Ring Present: False PAINS: False logP: 2.982890000000009 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.008291478052486609 TPSA: 211.89 AMES: 0.8213414311408996 BBB Martins: 0.3583062529563904 Bioavailability Ma: 0.3238676369190216 Carcinogens Lagunin: 0.7216157138347625 ClinTox: 0.6240589797496796 Top Similarities: []
307	C9H13N5O	-2.74	-3.81368	6.4355010695031325	Difficult	0.0	False	False
AI Model: v1 @ 0.7 SMILES: N=1C(N)NCN2CC3[C@@H1]2C3(N=O)C(C4)C4=1 FDA Approved: False Molecular Formula: C9H13N5O Molecular Weight: 207.237 DiffDock Confidence: -2.74 GNINA Minimized Affinity: -3.81368 GNINA Scored Affinity: -0.74801 Adjusted Dock Score: 0.6499854545454545 Good Docking Quality: False Synthesis Accessibility Score: 6.4355010695031325 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5017016327989203 Epoxide Ring Present: False PAINS: False logP: -0.9304999999999997 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.5440586411496074 TPSA: 83.07999999999998 AMES: 0.9802788972854615 BBB Martins: 0.8256909012794494 Bioavailability Ma: 0.9443668603897095 Carcinogens Lagunin: 0.22095511481165886 ClinTox: 0.18731926307082175 Top Similarities: []
308	C29H50N5O10	-3.09	-4.96633	7.481215065118535	Difficult	0.0	True	False
AI Model: v2 @ 1.0 SMILES: NN1CCC(CC1[C@@H1]=[C@@H1][C@H1]2CC3O)O3.[NH1][C@@H1]C(C[C@@H1]([C@@H1]O2)COCC(OC)[C@@H1]4C(NO)O4)CNCCCC(=O)O[C@@H1](C)C=O FDA Approved: False Molecular Formula: C29H50N5O10 Molecular Weight: 628.7440000000003 DiffDock Confidence: -3.09 GNINA Minimized Affinity: -4.96633 GNINA Scored Affinity: -0.76239 Adjusted Dock Score: 0.6848786363636363 Good Docking Quality: False Synthesis Accessibility Score: 7.481215065118535 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.5011441121892851 Epoxide Ring Present: True PAINS: False logP: -0.16211999999999116 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 5.0 Lipinski: 2.0 QED: 0.021273471893641222 TPSA: 210.39999999999998 AMES: 0.9271935224533081 BBB Martins: 0.1372548907995224 Bioavailability Ma: 0.6291430950164795 Carcinogens Lagunin: 0.20341885685920716 ClinTox: 0.8018263101577758 Top Similarities: []
309	C25H57N9O2	-3.16	-2.98436	4.7476822558269065	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNC(N(C)CCCCCCC)CNC(C)CC(NCCC=O)C=O FDA Approved: False Molecular Formula: C25H57N9O2 Molecular Weight: 515.7920000000005 DiffDock Confidence: -3.16 GNINA Minimized Affinity: -2.98436 GNINA Scored Affinity: -1.23254 Adjusted Dock Score: 0.591289090909091 Good Docking Quality: False Synthesis Accessibility Score: 4.7476822558269065 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.5010560811836445 Epoxide Ring Present: False PAINS: False logP: 0.021600000000008057 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 8.0 Lipinski: 1.0 QED: 0.02966329150499678 TPSA: 133.61999999999998 AMES: 0.7498223066329956 BBB Martins: 0.16757687740027905 Bioavailability Ma: 0.4409070938825607 Carcinogens Lagunin: 0.7779389977455139 ClinTox: 0.24013766273856163 Top Similarities: []
310	C15H27N6O8P2-	-2.82	-4.01012	6.674818166998318	Difficult	0.0	False	False
AI Model: v1 @ 0.4 SMILES: N1N(N)NCCCC=[C@H1]COC(N=O)OC#CC2CN=C2.PCOOC1(OPC[O-1])O FDA Approved: False Molecular Formula: C15H27N6O8P2- Molecular Weight: 481.3630000000002 DiffDock Confidence: -2.82 GNINA Minimized Affinity: -4.01012 GNINA Scored Affinity: 3.66638 Adjusted Dock Score: 0.6549145454545454 Good Docking Quality: False Synthesis Accessibility Score: 6.674818166998318 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4995873841677141 Epoxide Ring Present: False PAINS: False logP: -1.4352999999999985 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 4.0 Lipinski: 3.0 QED: 0.020613036629397005 TPSA: 184.54999999999998 AMES: 0.9852737426757813 BBB Martins: 0.20025656893849372 Bioavailability Ma: 0.715297281742096 Carcinogens Lagunin: 0.8551693677902221 ClinTox: 0.793373453617096 Top Similarities: []
311	C38H72ClN8O4	-3.19	-3.87835	5.981046369188075	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CCC=NCNCCCCNNN(NCCC)C(C)C(C)NC(CCOCC1NCC(C)C1=O)(C)OC(=O)C[C@@H1]CCC=C[C@@H1]=CCCCCCl FDA Approved: False Molecular Formula: C38H72ClN8O4 Molecular Weight: 740.4989999999999 DiffDock Confidence: -3.19 GNINA Minimized Affinity: -3.87835 GNINA Scored Affinity: 1.87569 Adjusted Dock Score: 0.6304250000000001 Good Docking Quality: False Synthesis Accessibility Score: 5.981046369188075 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.4990863306847096 Epoxide Ring Present: False PAINS: False logP: 5.12609000000001 Hydrogen Bond Acceptors: 12.0 Hydrogen Bond Donors: 6.0 Lipinski: 0.0 QED: 0.010165485854470592 TPSA: 140.38000000000002 AMES: 0.8338044881820679 BBB Martins: 0.3188073430210352 Bioavailability Ma: 0.660485589504242 Carcinogens Lagunin: 0.7355894923210144 ClinTox: 0.6838563323020935 Top Similarities: []
312	C5H17N5+2	-1.68	-2.96232	7.023662898851456	Difficult	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NN(N)C1C[NH2+1]C[C@H1]1C[NH3+1] FDA Approved: False Molecular Formula: C5H17N5+2 Molecular Weight: 147.226 DiffDock Confidence: -1.68 GNINA Minimized Affinity: -2.96232 GNINA Scored Affinity: 0.15974 Adjusted Dock Score: 0.6642872727272727 Good Docking Quality: False Synthesis Accessibility Score: 7.023662898851456 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.49792755174269493 Epoxide Ring Present: False PAINS: False logP: -4.160499999999999 Hydrogen Bond Acceptors: 3.0 Hydrogen Bond Donors: 4.0 Lipinski: 4.0 QED: 0.23548280591642198 TPSA: 99.53 AMES: 0.589335560798645 BBB Martins: 0.19811437018215655 Bioavailability Ma: 0.6139539301395416 Carcinogens Lagunin: 0.3537877045571804 ClinTox: 0.0016607273154034103 Top Similarities: []
313	C14H35BN10O	-3.16	-3.13574	5.128753780961636	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNCCCNNCNCNNNCCNNCBCCCC#CN=O FDA Approved: False Molecular Formula: C14H35BN10O Molecular Weight: 370.3150000000003 DiffDock Confidence: -3.16 GNINA Minimized Affinity: -3.13574 GNINA Scored Affinity: 6.88692 Adjusted Dock Score: 0.59817 Good Docking Quality: False Synthesis Accessibility Score: 5.128753780961636 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.4970604159786303 Epoxide Ring Present: False PAINS: False logP: -2.792499999999997 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 9.0 Lipinski: 2.0 QED: 0.027609368474426223 TPSA: 137.7 AMES: 0.991858983039856 BBB Martins: 0.20277806296944617 Bioavailability Ma: 0.842031991481781 Carcinogens Lagunin: 0.990901529788971 ClinTox: 0.28041152060031893 Top Similarities: []
314	C14H24N4O9S3	-3.14	-4.72575	7.868640248206038	Difficult	0.0847457627118644	False	True
AI Model: v1 @ 1.0 SMILES: N=1C(N)(O2)C=3C[C@H1](C4NO)SOC(C)(SCC=C(C)CC4(NO2)S=3=1)[C@@H1](O)OOOO FDA Approved: False Molecular Formula: C14H24N4O9S3 Molecular Weight: 488.56600000000026 DiffDock Confidence: -3.14 GNINA Minimized Affinity: -4.72575 GNINA Scored Affinity: -1.88267 Adjusted Dock Score: 0.6714431818181817 Good Docking Quality: False Synthesis Accessibility Score: 7.868640248206038 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0847457627118644 Overall Score: 0.4965134826284636 Epoxide Ring Present: False PAINS: True logP: -0.2630999999999995 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 7.0 Lipinski: 2.0 QED: 0.05114708116573832 TPSA: 178.50999999999996 AMES: 0.9047494530677795 BBB Martins: 0.32487460076808927 Bioavailability Ma: 0.831160032749176 Carcinogens Lagunin: 0.12057050541043282 ClinTox: 0.2767017275094986 Top Similarities: [ { "cid": 89093327, "canonical_smiles": "CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)NC(=O)CON(O)O)CCCOC", "iupac_name": "2-(dihydroxyamino)oxy-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]acetamide", "tanimoto_similarity": 0.0847457627118644 } ]
315	C11H19N2O5-	-1.66	-2.2886	6.235684771109736	Difficult	0.0	False	False
AI Model: v1 @ 1.0 SMILES: N1C(N)(OCC2C1)C(OC2CC=O)COCC[O-1] FDA Approved: False Molecular Formula: C11H19N2O5- Molecular Weight: 259.2819999999999 DiffDock Confidence: -1.66 GNINA Minimized Affinity: -2.2886 GNINA Scored Affinity: -1.76209 Adjusted Dock Score: 0.6346636363636364 Good Docking Quality: False Synthesis Accessibility Score: 6.235684771109736 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.49618281316725843 Epoxide Ring Present: False PAINS: False logP: -2.4317999999999964 Hydrogen Bond Acceptors: 7.0 Hydrogen Bond Donors: 2.0 Lipinski: 4.0 QED: 0.40326267607505467 TPSA: 105.87000000000002 AMES: 0.9668591022491455 BBB Martins: 0.6457486927509308 Bioavailability Ma: 0.9560106277465821 Carcinogens Lagunin: 0.270950049161911 ClinTox: 0.09282209649682045 Top Similarities: []
316	C22H55N11O3	-3.86	-3.79697	5.0425096159982195	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNC(N(CCCC)CCCC)ONC(C)CN(N)ONCCC=O FDA Approved: False Molecular Formula: C22H55N11O3 Molecular Weight: 521.7560000000004 DiffDock Confidence: -3.86 GNINA Minimized Affinity: -3.79697 GNINA Scored Affinity: -0.84672 Adjusted Dock Score: 0.5932259090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.0425096159982195 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.49576329388690826 Epoxide Ring Present: False PAINS: False logP: -1.0245999999999935 Hydrogen Bond Acceptors: 14.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.01929482869366303 TPSA: 164.26999999999998 AMES: 0.9778840661048889 BBB Martins: 0.22373038157820702 Bioavailability Ma: 0.681988000869751 Carcinogens Lagunin: 0.9112147569656373 ClinTox: 0.5575756043195724 Top Similarities: []
317	C15H34N3O2S+	-3.6	-3.13193	4.574282958779341	Moderate	0.0	False	False
AI Model: v3 @ 0.4 SMILES: CCC(N)CNCC(CCCOC[NH3+1])SCCCOC=C FDA Approved: False Molecular Formula: C15H34N3O2S+ Molecular Weight: 320.5230000000001 DiffDock Confidence: -3.6 GNINA Minimized Affinity: -3.13193 GNINA Scored Affinity: 0.13442 Adjusted Dock Score: 0.5759968181818181 Good Docking Quality: False Synthesis Accessibility Score: 4.574282958779341 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.4949694216230853 Epoxide Ring Present: False PAINS: False logP: 0.9615000000000021 Hydrogen Bond Acceptors: 5.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.2240722669817106 TPSA: 84.15 AMES: 0.0683789599686861 BBB Martins: 0.4214619636535645 Bioavailability Ma: 0.719440421462059 Carcinogens Lagunin: 0.15926647633314134 ClinTox: 0.0037832865840755404 Top Similarities: []
318	C18H41N9O8	-3.31	-3.51218	5.577798766361748	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCCN(C)CNNN(N(CO[C@@H1]C)OCN)OC(NC[C@@H1]CNOOC(=O)CC)OCC=O FDA Approved: False Molecular Formula: C18H41N9O8 Molecular Weight: 511.58100000000036 DiffDock Confidence: -3.31 GNINA Minimized Affinity: -3.51218 GNINA Scored Affinity: -1.39253 Adjusted Dock Score: 0.6077809090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.577798766361748 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.49332872943438544 Epoxide Ring Present: False PAINS: False logP: -2.7591199999999914 Hydrogen Bond Acceptors: 17.0 Hydrogen Bond Donors: 6.0 Lipinski: 1.0 QED: 0.023028815669424045 TPSA: 185.40999999999997 AMES: 0.9938666582107544 BBB Martins: 0.2035350576043129 Bioavailability Ma: 0.8427754878997803 Carcinogens Lagunin: 0.8514688968658447 ClinTox: 0.7910585761070251 Top Similarities: []
319	C21H38N6O3	-3.17	-4.07809	7.3404405842695635	Difficult	0.10909090909090909	False	False
AI Model: v1 @ 1.0 SMILES: N1N(N)COCCC(OC2CCCC)C(C3N(CC)NCC4CC5C=N5)COC2C413 FDA Approved: False Molecular Formula: C21H38N6O3 Molecular Weight: 422.5740000000002 DiffDock Confidence: -3.17 GNINA Minimized Affinity: -4.07809 GNINA Scored Affinity: 3.20965 Adjusted Dock Score: 0.6405040909090909 Good Docking Quality: False Synthesis Accessibility Score: 7.3404405842695635 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.10909090909090909 Overall Score: 0.4917926158041107 Epoxide Ring Present: False PAINS: False logP: 0.4239000000000046 Hydrogen Bond Acceptors: 9.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.530375009930046 TPSA: 96.61 AMES: 0.7284266591072083 BBB Martins: 0.3619747072458267 Bioavailability Ma: 0.8042889356613159 Carcinogens Lagunin: 0.19124178923666477 ClinTox: 0.6578291475772857 Top Similarities: [ { "cid": 54004559, "canonical_smiles": "CNC(CC(=O)N(C(CCCN=C(N)N)C=O)C(=O)C1CCCN1)C2CCCCC2", "iupac_name": "(2S)-N-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide", "tanimoto_similarity": 0.10909090909090909 }, { "cid": 15341983, "canonical_smiles": "CNC(CC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C=O)C2CCCCC2", "iupac_name": "(2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide", "tanimoto_similarity": 0.1 }, { "cid": 44291144, "canonical_smiles": "CC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC2CCCCC2)N", "iupac_name": "(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide", "tanimoto_similarity": 0.09174311926605505 } ]
320	C31H61N15O9	-3.22	-3.97503	6.526923540011119	Difficult	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CCC=NNNCNNCCNNCCNN(C=O)CNC(C)CNONC1CCCCC1C(=O)OOC(=O)OCOC=N[C@@H1]=CCC(NCCC=N)C=O FDA Approved: False Molecular Formula: C31H61N15O9 Molecular Weight: 787.9250000000001 DiffDock Confidence: -3.22 GNINA Minimized Affinity: -3.97503 GNINA Scored Affinity: 8.05126 Adjusted Dock Score: 0.6333195454545454 Good Docking Quality: False Synthesis Accessibility Score: 6.526923540011119 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4888371814340963 Epoxide Ring Present: False PAINS: False logP: -2.180130000000003 Hydrogen Bond Acceptors: 23.0 Hydrogen Bond Donors: 12.0 Lipinski: 1.0 QED: 0.004750511514245441 TPSA: 298.56999999999994 AMES: 0.9713761568069458 BBB Martins: 0.4354379646480083 Bioavailability Ma: 0.577092170715332 Carcinogens Lagunin: 0.6799396753311158 ClinTox: 0.7508974313735962 Top Similarities: []
321	C33H67N13O8	-3.58	-4.42116	6.596264683223995	Difficult	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNCCCCNCNC1NNN(NNCCCN)CCNCC1OC[C@@H1](ONC(=O)CCC(=O)O)C(C)OOCC=NC=CCCC(C)CC=NC=O FDA Approved: False Molecular Formula: C33H67N13O8 Molecular Weight: 773.9820000000002 DiffDock Confidence: -3.58 GNINA Minimized Affinity: -4.42116 GNINA Scored Affinity: 2.05601 Adjusted Dock Score: 0.6355981818181818 Good Docking Quality: False Synthesis Accessibility Score: 6.596264683223995 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4887773807768405 Epoxide Ring Present: False PAINS: False logP: -1.6576000000000037 Hydrogen Bond Acceptors: 18.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.008900293777681824 TPSA: 270.60999999999996 AMES: 0.9432236075401306 BBB Martins: 0.16797338649630547 Bioavailability Ma: 0.6415844917297363 Carcinogens Lagunin: 0.35315451174974444 ClinTox: 0.6183098256587982 Top Similarities: []
322	C12H22N5O	-2.39	-3.00567	7.528470334158643	Difficult	0.13513513513513514	False	False
AI Model: v2 @ 0.4 SMILES: C1NN2CN(CC)C3NCN[C@@H1][C@@H1]2C[C@@H1][C@H1]1[C@@H1]O3 FDA Approved: False Molecular Formula: C12H22N5O Molecular Weight: 252.342 DiffDock Confidence: -2.39 GNINA Minimized Affinity: -3.00567 GNINA Scored Affinity: 17.78943 Adjusted Dock Score: 0.6307577272727274 Good Docking Quality: False Synthesis Accessibility Score: 7.528470334158643 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.13513513513513514 Overall Score: 0.4851856744606844 Epoxide Ring Present: False PAINS: False logP: -0.5471299999999977 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.5822922136809421 TPSA: 51.8 AMES: 0.9829822778701782 BBB Martins: 0.5795306771993637 Bioavailability Ma: 0.9346042990684509 Carcinogens Lagunin: 0.3499053992331028 ClinTox: 0.20095439348369837 Top Similarities: [ { "cid": 123535490, "canonical_smiles": "C[N+]1(CCNCC1C2=C(C=C(C=N2)N)N)CCO", "iupac_name": "2-[2-(3,5-diaminopyridin-2-yl)-1-methylpiperazin-1-ium-1-yl]ethanol", "tanimoto_similarity": 0.13513513513513514 }, { "cid": 67235401, "canonical_smiles": "C[N+]1(CCN(CC1)C2=C(C=C(C=N2)N)N)CCO", "iupac_name": "2-[4-(3,5-diaminopyridin-2-yl)-1-methylpiperazin-1-ium-1-yl]ethanol", "tanimoto_similarity": 0.1267605633802817 }, { "cid": 67234949, "canonical_smiles": "C[N+]1(CCOCC1)CCNC2=C(C=C(C=N2)N)N", "iupac_name": "2-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2,3,5-triamine", "tanimoto_similarity": 0.0945945945945946 } ]
323	C47H80N7O6	-4.17	-4.4824	5.985786636148685	Moderate	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNCCC=CCCN1CCN(CCC(C=O)CCC)CCC1C(C)(CCCC=O)CCOC(=O)CNOCC=CN=CCCCCCC2[C@@H1]C=NCC2=CNCCC=O FDA Approved: False Molecular Formula: C47H80N7O6 Molecular Weight: 839.1999999999998 DiffDock Confidence: -4.17 GNINA Minimized Affinity: -4.4824 GNINA Scored Affinity: 14.8105 Adjusted Dock Score: 0.6088818181818182 Good Docking Quality: False Synthesis Accessibility Score: 5.985786636148685 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.48497792323709993 Epoxide Ring Present: False PAINS: False logP: 6.256190000000009 Hydrogen Bond Acceptors: 13.0 Hydrogen Bond Donors: 3.0 Lipinski: 1.0 QED: 0.01638447295753817 TPSA: 154.02999999999997 AMES: 0.818545663356781 BBB Martins: 0.20620769560337066 Bioavailability Ma: 0.3146367475390434 Carcinogens Lagunin: 0.33651295602321624 ClinTox: 0.7432771801948548 Top Similarities: []
324	C23H53N9O2	-3.07	-2.78706	5.349350215030965	Moderate	0.0	False	False
AI Model: v4 @ 0.4 SMILES: CNC=CN(CNCNNNCC(CCCC)CCNC)CCC(C)CC(N)ONCCC=O FDA Approved: False Molecular Formula: C23H53N9O2 Molecular Weight: 487.73800000000034 DiffDock Confidence: -3.07 GNINA Minimized Affinity: -2.78706 GNINA Scored Affinity: 6.2237 Adjusted Dock Score: 0.5868209090909091 Good Docking Quality: False Synthesis Accessibility Score: 5.349350215030965 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.4847813639084029 Epoxide Ring Present: False PAINS: False logP: 0.30960000000000637 Hydrogen Bond Acceptors: 11.0 Hydrogen Bond Donors: 8.0 Lipinski: 2.0 QED: 0.036993891688603286 TPSA: 139.77 AMES: 0.8967076063156127 BBB Martins: 0.2556322917342186 Bioavailability Ma: 0.6366708934307098 Carcinogens Lagunin: 0.8115264654159546 ClinTox: 0.5061197340488434 Top Similarities: []
325	C24H46ClN11O8	-3.33	-4.32706	7.0940257651665615	Difficult	0.0	False	False
AI Model: v4 @ 0.7 SMILES: CNC=NC(NNCNCCC(N)N1)(O1)C#CC(CNOCC)CCCONCOC(O)OCOC=NN=CCC(Cl)C=O FDA Approved: False Molecular Formula: C24H46ClN11O8 Molecular Weight: 652.1540000000003 DiffDock Confidence: -3.33 GNINA Minimized Affinity: -4.32706 GNINA Scored Affinity: 3.3294 Adjusted Dock Score: 0.643820909090909 Good Docking Quality: False Synthesis Accessibility Score: 7.0940257651665615 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.48306079612761177 Epoxide Ring Present: False PAINS: False logP: -2.347799999999994 Hydrogen Bond Acceptors: 18.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.008699468630748795 TPSA: 239.98999999999995 AMES: 0.9875341892242432 BBB Martins: 0.0955626793205738 Bioavailability Ma: 0.8203071355819702 Carcinogens Lagunin: 0.7020385980606079 ClinTox: 0.824245035648346 Top Similarities: []
326	C31H56N9O10S2	-2.96	-4.40305	7.773181692922771	Difficult	0.0	True	False
AI Model: v1 @ 0.4 SMILES: N12N(N3)NCCCC[C@H1]C(CCCCC4CO4)(CCCOC1=C[C@@H1](C)OOC5CONS5(OC=S2O3)[C@@H1]=N)N[C@@H1](C[C@H1]OO)NCN[C@@H1]OCC=C FDA Approved: False Molecular Formula: C31H56N9O10S2 Molecular Weight: 778.976 DiffDock Confidence: -2.96 GNINA Minimized Affinity: -4.40305 GNINA Scored Affinity: -1.52901 Adjusted Dock Score: 0.665775 Good Docking Quality: False Synthesis Accessibility Score: 7.773181692922771 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.48223860126838286 Epoxide Ring Present: True PAINS: False logP: 2.9280400000000055 Hydrogen Bond Acceptors: 19.0 Hydrogen Bond Donors: 8.0 Lipinski: 1.0 QED: 0.011580832688190207 TPSA: 209.10999999999999 AMES: 0.9145728945732117 BBB Martins: 0.15183373615145684 Bioavailability Ma: 0.642253315448761 Carcinogens Lagunin: 0.342552387714386 ClinTox: 0.5895422041416168 Top Similarities: []
327	C17H23N5O	-2.94	-4.19089	7.575137829283499	Difficult	0.0	False	False
AI Model: v1 @ 1.0 SMILES: NN(N)NCCCCC(C12C=CC3=C4)[C@@H1]4CN(OC5=C1)C5C=C32 FDA Approved: False Molecular Formula: C17H23N5O Molecular Weight: 313.4050000000001 DiffDock Confidence: -2.94 GNINA Minimized Affinity: -4.19089 GNINA Scored Affinity: -2.06869 Adjusted Dock Score: 0.6571313636363636 Good Docking Quality: False Synthesis Accessibility Score: 7.575137829283499 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4810212123795586 Epoxide Ring Present: False PAINS: False logP: 0.8925999999999998 Hydrogen Bond Acceptors: 6.0 Hydrogen Bond Donors: 3.0 Lipinski: 4.0 QED: 0.38391732123455813 TPSA: 79.78 AMES: 0.9904872179031372 BBB Martins: 0.6921165943145752 Bioavailability Ma: 0.8827827334403991 Carcinogens Lagunin: 0.7127808570861817 ClinTox: 0.6113127589225769 Top Similarities: []
328	C37H77ClN11O5	-3.64	-3.28185	5.416565549761517	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNCCNN(CCCC)CCCCCNC(C)CC(NCCC=O)CCOC(=O)O[C@@H1]OCC=NC=CCCCCCl FDA Approved: False Molecular Formula: C37H77ClN11O5 Molecular Weight: 791.548 DiffDock Confidence: -3.64 GNINA Minimized Affinity: -3.28185 GNINA Scored Affinity: 0.10337 Adjusted Dock Score: 0.5808113636363637 Good Docking Quality: False Synthesis Accessibility Score: 5.416565549761517 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.47938148525782487 Epoxide Ring Present: False PAINS: False logP: 3.044190000000003 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.010961638945423529 TPSA: 185.69999999999993 AMES: 0.9733770966529847 BBB Martins: 0.3701503060758114 Bioavailability Ma: 0.5869381278753281 Carcinogens Lagunin: 0.9236855983734131 ClinTox: 0.7613337993621826 Top Similarities: []
329	C32H61N14O7	-2.95	-3.77215	7.267106143895642	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: C1NCNN(N)N=CNNNC1C2ON(CCCNC=O)CC2(CCC=CN)C3C[C@@H1](C)[C@@H1]COC(=O)C=CCC3NC[C@@H1](C)OOCNCNC=O FDA Approved: False Molecular Formula: C32H61N14O7 Molecular Weight: 753.9310000000002 DiffDock Confidence: -2.95 GNINA Minimized Affinity: -3.77215 GNINA Scored Affinity: -1.71564 Adjusted Dock Score: 0.6375977272727273 Good Docking Quality: False Synthesis Accessibility Score: 7.267106143895642 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4751694973073696 Epoxide Ring Present: False PAINS: False logP: -2.975710000000002 Hydrogen Bond Acceptors: 19.0 Hydrogen Bond Donors: 11.0 Lipinski: 1.0 QED: 0.01126999471316889 TPSA: 267.28 AMES: 0.9660028457641602 BBB Martins: 0.0824189182370901 Bioavailability Ma: 0.6625119686126709 Carcinogens Lagunin: 0.4775805056095123 ClinTox: 0.6715363144874573 Top Similarities: []
330	C41H77N10O6	-3.75	-3.27111	5.790619762195375	Moderate	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNCCCNNCCCNNNC(N(CCCC)CCCC)CNCCC#CCC(NCCC=O)CCOC(=O)O[C@@H1]OC=CC=CCCC(C)CC=NC=O FDA Approved: False Molecular Formula: C41H77N10O6 Molecular Weight: 806.1310000000003 DiffDock Confidence: -3.75 GNINA Minimized Affinity: -3.27111 GNINA Scored Affinity: 13.53524 Adjusted Dock Score: 0.5748231818181818 Good Docking Quality: False Synthesis Accessibility Score: 5.790619762195375 Synthesis Accessibility Difficulty: Moderate Similarity Score: 0.0 Overall Score: 0.4671768512441432 Epoxide Ring Present: False PAINS: False logP: 3.6103900000000086 Hydrogen Bond Acceptors: 15.0 Hydrogen Bond Donors: 8.0 Lipinski: 1.0 QED: 0.005147124885561614 TPSA: 190.73999999999995 AMES: 0.8751556038856506 BBB Martins: 0.2689213313162327 Bioavailability Ma: 0.3332303136587143 Carcinogens Lagunin: 0.7910811066627502 ClinTox: 0.665296596288681 Top Similarities: []
331	C29H57BN9O7	-2.98	-3.08547	6.778280914152911	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNC=CN(CNCCNNNCNCC)BCC[C@@H1]C[C@H1]CC(C(N)CNOCC(C)COC=O)C(OO)[C@@H1]OC=C[C@@H1]=C=O FDA Approved: False Molecular Formula: C29H57BN9O7 Molecular Weight: 654.6430000000006 DiffDock Confidence: -2.98 GNINA Minimized Affinity: -3.08547 GNINA Scored Affinity: 4.75651 Adjusted Dock Score: 0.604885 Good Docking Quality: False Synthesis Accessibility Score: 6.778280914152911 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.46476900746326866 Epoxide Ring Present: False PAINS: False logP: -0.7475299999999976 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.00474850560066093 TPSA: 204.75999999999996 AMES: 0.9418533682823181 BBB Martins: 0.2724783092737198 Bioavailability Ma: 0.48885141015052797 Carcinogens Lagunin: 0.7887138843536377 ClinTox: 0.5228332370519638 Top Similarities: []
332	C33H61N12O7+	-3.97	-4.24713	6.881405969942821	Difficult	0.0	False	True
AI Model: v4 @ 1.0 SMILES: CNN=CCC(NN=CCCNNNC=O)CC(C)OCCCN=NNOCC([N+1])[C@@H1][C@@H1]C(OOC)(C(=O)CN)CCC=C[C@H1](C)C(C[C@@H1]C)C=O FDA Approved: False Molecular Formula: C33H61N12O7+ Molecular Weight: 737.928 DiffDock Confidence: -3.97 GNINA Minimized Affinity: -4.24713 GNINA Scored Affinity: 11.28181 Adjusted Dock Score: 0.6081877272727273 Good Docking Quality: False Synthesis Accessibility Score: 6.881405969942821 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.46462411228409894 Epoxide Ring Present: False PAINS: True logP: 0.8370700000000104 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 7.0 Lipinski: 1.0 QED: 0.008883058911311515 TPSA: 258.07 AMES: 0.925027334690094 BBB Martins: 0.11482929363846779 Bioavailability Ma: 0.6298249125480652 Carcinogens Lagunin: 0.6466199874877929 ClinTox: 0.5289318859577179 Top Similarities: []
333	C29H54N11O10	-3.48	-3.29082	6.857057159503322	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNC=NC=CCCCCNNCCOCN(C=O)CCNNC=N[C@H1]=NC#CCN(O)[NH2+1]CC1COOOC1(CCOOC(O)C)[C@@H1]C[O-1] FDA Approved: False Molecular Formula: C29H54N11O10 Molecular Weight: 716.8180000000002 DiffDock Confidence: -3.48 GNINA Minimized Affinity: -3.29082 GNINA Scored Affinity: 15.53772 Adjusted Dock Score: 0.5892190909090909 Good Docking Quality: False Synthesis Accessibility Score: 6.857057159503322 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4528355833241686 Epoxide Ring Present: False PAINS: False logP: -3.7843100000000085 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 8.0 Lipinski: 1.0 QED: 0.0039420765951952595 TPSA: 256.28999999999996 AMES: 0.8770440220832825 BBB Martins: 0.018774793797638266 Bioavailability Ma: 0.1958659768104553 Carcinogens Lagunin: 0.3265210330486298 ClinTox: 0.06765049248933792 Top Similarities: []
334	C43H80N12O6	-3.77	-3.00078	6.050538705136846	Difficult	0.0	False	False
AI Model: v4 @ 0.1 SMILES: CNC=NCNNCCCNNNCCNN(C)CCCCCCCCNCCC#CCC[C@@H1]C(NCCC=O)CCOC(=O)O[C@@H1]OC=CC=CCCC(C)CC=NC=O FDA Approved: False Molecular Formula: C43H80N12O6 Molecular Weight: 861.1910000000003 DiffDock Confidence: -3.77 GNINA Minimized Affinity: -3.00078 GNINA Scored Affinity: 10.79492 Adjusted Dock Score: 0.5615354545454545 Good Docking Quality: False Synthesis Accessibility Score: 6.050538705136846 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.45276385200706 Epoxide Ring Present: False PAINS: False logP: 3.3491800000000076 Hydrogen Bond Acceptors: 16.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.0049438166355265855 TPSA: 215.12999999999994 AMES: 0.8871491193771363 BBB Martins: 0.23718966096639632 Bioavailability Ma: 0.3287420392036438 Carcinogens Lagunin: 0.7580226540565491 ClinTox: 0.6652110636234283 Top Similarities: []
335	C45H84N12O10	-3.1	-3.15229	7.45575465142944	Difficult	0.0	False	False
AI Model: v4 @ 1.0 SMILES: CNCCC=CNCNCCN1N=C(CCCCCC(CCC1NCCNOCC)C(O)COOC=O)CNC(=O)[C@H1](COO[C@@H1]2C)CCCC2(ON[C@@H1][C@@H1]C)C=NC(C)N=CCN(O)C[C@H1] FDA Approved: False Molecular Formula: C45H84N12O10 Molecular Weight: 953.2409999999998 DiffDock Confidence: -3.1 GNINA Minimized Affinity: -3.15229 GNINA Scored Affinity: 4.74331 Adjusted Dock Score: 0.6019222727272727 Good Docking Quality: False Synthesis Accessibility Score: 7.45575465142944 Synthesis Accessibility Difficulty: Difficult Similarity Score: 0.0 Overall Score: 0.4477882627965175 Epoxide Ring Present: False PAINS: False logP: 1.9759700000000089 Hydrogen Bond Acceptors: 21.0 Hydrogen Bond Donors: 9.0 Lipinski: 1.0 QED: 0.011384406232717916 TPSA: 257.75 AMES: 0.7782318949699402 BBB Martins: 0.07738310331478715 Bioavailability Ma: 0.49414358735084535 Carcinogens Lagunin: 0.22423967868089675 ClinTox: 0.652930098772049 Top Similarities: []