ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	8.42	-21.48	1	9	0	91	479.581	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	8.9	-52.56	2	9	1	92	480.589	10	↓ MOL2 SDF SMILES Flexibase

20118617

Analogs

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Popular Name: N-[(1R)-2-methyl-1-[7-[4-(2-thienyl)butanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin N-[(1R)-2-methyl-1-[7-[4-(2-thie…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	10.11	-18.39	1	8	0	93	466.611	8	↓ MOL2 SDF SMILES Flexibase

20118619

Analogs

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Popular Name: N-[(1S)-2-methyl-1-[7-[4-(2-thienyl)butanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin N-[(1S)-2-methyl-1-[7-[4-(2-thie…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	10.49	-18.54	1	8	0	93	466.611	8	↓ MOL2 SDF SMILES Flexibase

20118748

Analogs

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Popular Name: 7-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine 7-[[1-(2-methoxyphenyl)pyrazol-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	8.57	-20.57	0	7	0	61	324.388	4	↓ MOL2 SDF SMILES Flexibase

20118855

Analogs

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Popular Name: N-[2-[7-[(2-allyloxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl N-[2-[7-[(2-allyloxyphenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	7.57	-19.36	1	8	0	85	421.501	9	↓ MOL2 SDF SMILES Flexibase

20118865

Analogs

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Popular Name: N-[2-[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethy N-[2-[7-[(4-acetamidophenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.41	7.02	-31.39	2	9	0	101	462.554	8	↓ MOL2 SDF SMILES Flexibase

20118922

Analogs

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Popular Name: N-[[7-[[5-(3-chlorophenyl)-2-furyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[[7-[[5-(3-chlorophenyl)-2-fur…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	7.4	-16.56	1	7	0	76	399.882	5	↓ MOL2 SDF SMILES Flexibase

20119050

Analogs

20909512

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Popular Name: 7-[(4-isopropylphenyl)methyl]-3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepine 7-[(4-isopropylphenyl)methyl]-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.63	13.14	-11.46	0	4	0	34	374.532	6	↓ MOL2 SDF SMILES Flexibase

20119083

Analogs

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Popular Name: N-[2-[7-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazep N-[2-[7-[(2-chloro-4,5-dimethoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	6.65	-21.99	1	9	0	95	459.934	8	↓ MOL2 SDF SMILES Flexibase

20119118

Analogs

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Popular Name: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[(2S)-tetrahydrofuran-2-yl]-5,6,8,9-tetrahydro-[1,2,4]tr 7-[(6-chloro-1,3-benzodioxol-5-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	5.81	-16.42	0	7	0	62	376.844	3	↓ MOL2 SDF SMILES Flexibase

20119120

Analogs

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Popular Name: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[(2R)-tetrahydrofuran-2-yl]-5,6,8,9-tetrahydro-[1,2,4]tr 7-[(6-chloro-1,3-benzodioxol-5-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	5.91	-16.24	0	7	0	62	376.844	3	↓ MOL2 SDF SMILES Flexibase

20119177

Analogs

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Popular Name: N-(3-imidazol-1-ylpropyl)-9-methoxy-3-[(5-methyl-2-furyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2- N-(3-imidazol-1-ylpropyl)-9-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.92	7.15	-21.12	1	9	0	95	439.516	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	7.63	-51.04	2	9	1	96	440.524	8	↓ MOL2 SDF SMILES Flexibase

11812695

Analogs

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Popular Name: N-[[7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[[7-[4-(2-oxopyrrolidin-1-yl)b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.23	-1.92	-28.55	1	10	0	110	488.548	7	↓ MOL2 SDF SMILES Flexibase

11812732

Analogs

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Popular Name: N-[(1R)-1-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze N-[(1R)-1-[7-[[3-(2-hydroxyethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	-2.9	-62.48	3	9	1	103	466.562	10	↓ MOL2 SDF SMILES Flexibase

11812733

Analogs

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Popular Name: N-[(1S)-1-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze N-[(1S)-1-[7-[[3-(2-hydroxyethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	-2.89	-62.44	3	9	1	103	466.562	10	↓ MOL2 SDF SMILES Flexibase

11812791

Analogs

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Popular Name: 3-[(3,4-difluorophenyl)methyl]-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-1,2,4,5-tetrahy 3-[(3,4-difluorophenyl)methyl]-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	2.09	-67.68	1	6	1	56	480.535	4	↓ MOL2 SDF SMILES Flexibase

11812810

Analogs

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Popular Name: N-[(1R)-1-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1R)-1-[7-[(3-methoxyphenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	0.55	-59.22	2	8	1	87	438.552	8	↓ MOL2 SDF SMILES Flexibase

11812811

Analogs

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Popular Name: N-[(1S)-1-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1S)-1-[7-[(3-methoxyphenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	0.54	-59.78	2	8	1	87	438.552	8	↓ MOL2 SDF SMILES Flexibase

11812817

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	2.4	-99.78	2	8	2	76	499.652	9	↓ MOL2 SDF SMILES Flexibase

11812818

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	2.65	-99.79	2	8	2	76	499.652	9	↓ MOL2 SDF SMILES Flexibase

11812863

Analogs

12209312
12209319

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Popular Name: (3R)-N-[[7-(2,3-dimethylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl] (3R)-N-[[7-(2,3-dimethylbenzoyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.47	-2.68	-16.52	1	8	0	89	397.479	4	↓ MOL2 SDF SMILES Flexibase

11812865

Analogs

12209312
12209319

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Popular Name: (3S)-N-[[7-(2,3-dimethylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl] (3S)-N-[[7-(2,3-dimethylbenzoyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.47	-2.69	-15.88	1	8	0	89	397.479	4	↓ MOL2 SDF SMILES Flexibase

11812938

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	0.09	-23.9	0	10	0	108	493.545	7	↓ MOL2 SDF SMILES Flexibase

11812997

Analogs

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Popular Name: 5-(methoxymethyl)-N-[[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze 5-(methoxymethyl)-N-[[7-[(E)-2-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.23	-0.3	-56.06	2	8	1	87	374.465	7	↓ MOL2 SDF SMILES Flexibase

11813029

Analogs

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Popular Name: N-[2-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]eth N-[2-[7-[(3,4-difluorophenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	1.88	-78.5	2	6	1	64	444.481	7	↓ MOL2 SDF SMILES Flexibase

11813046

Analogs

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Popular Name: N-[(1S)-1-[7-[(2-hydroxy-5-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1S)-1-[7-[(2-hydroxy-5-metho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	-0.73	-58.75	3	9	1	107	440.524	7	↓ MOL2 SDF SMILES Flexibase

11813047

Analogs

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Popular Name: N-[(1R)-1-[7-[(2-hydroxy-5-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1R)-1-[7-[(2-hydroxy-5-metho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	-0.74	-58.76	3	9	1	107	440.524	7	↓ MOL2 SDF SMILES Flexibase

11813099

Analogs

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Popular Name: 2-(3-fluorophenyl)-N-[[7-[(2R)-2-phenylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepi 2-(3-fluorophenyl)-N-[[7-[(2R)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	0.93	-64.36	2	6	1	64	422.528	7	↓ MOL2 SDF SMILES Flexibase

11813102

Analogs

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Popular Name: 2-(3-fluorophenyl)-N-[[7-[(2S)-2-phenylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepi 2-(3-fluorophenyl)-N-[[7-[(2S)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	0.72	-67.02	2	6	1	64	422.528	7	↓ MOL2 SDF SMILES Flexibase

11813127

Analogs

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Popular Name: N-[[7-[3-(1,3-benzodioxol-5-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y N-[[7-[3-(1,3-benzodioxol-5-yl)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	-1.25	-21.67	1	9	0	99	465.485	6	↓ MOL2 SDF SMILES Flexibase

11813174

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	0.5	-14.21	0	7	0	78	464.543	5	↓ MOL2 SDF SMILES Flexibase

11813306

Analogs

11813308

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Popular Name: 2,5-difluoro-N-[(1R)-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]dia 2,5-difluoro-N-[(1R)-1-[7-[(4-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	2.03	-61.2	2	6	1	64	488.562	6	↓ MOL2 SDF SMILES Flexibase

11813308

Analogs

11813306

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Popular Name: 2,5-difluoro-N-[(1S)-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]dia 2,5-difluoro-N-[(1S)-1-[7-[(4-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	2.04	-61.08	2	6	1	64	488.562	6	↓ MOL2 SDF SMILES Flexibase

11813358

Analogs

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Popular Name: 7-[(3,4-difluorophenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine 7-[(3,4-difluorophenyl)methyl]-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	3	-69.23	1	4	1	35	341.385	3	↓ MOL2 SDF SMILES Flexibase

11813472

Analogs

11813473

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-(benzothiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1S)-1-[7-(benzothiophen-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	-1.12	-61.95	2	7	1	73	442.609	8	↓ MOL2 SDF SMILES Flexibase

11813473

Analogs

11813472

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-(benzothiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1R)-1-[7-(benzothiophen-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	-1.07	-61.73	2	7	1	73	442.609	8	↓ MOL2 SDF SMILES Flexibase

11813489

Analogs

20450237

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	2.01	-66.75	2	8	1	91	494.543	8	↓ MOL2 SDF SMILES Flexibase

11813516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2-fluorophenyl)acetyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4 3-[2-(2-fluorophenyl)acetyl]-9-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	-1.34	-18.33	1	7	0	81	469.538	6	↓ MOL2 SDF SMILES Flexibase

11813659

Analogs

11813660

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y N-[(1S)-1-[7-[(2,4-difluoropheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	1.28	-60.24	2	7	1	73	422.5	8	↓ MOL2 SDF SMILES Flexibase

11813660

Analogs

11813659

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y N-[(1R)-1-[7-[(2,4-difluoropheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	1.53	-59.29	2	7	1	73	422.5	8	↓ MOL2 SDF SMILES Flexibase

11813663

Analogs

11813664
14888352
14888354

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1S)-1-[7-[(2,4-dimethoxyphen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	-0.01	-54.11	2	9	1	92	446.572	10	↓ MOL2 SDF SMILES Flexibase

11813664

Analogs

11813663

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(2,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1R)-1-[7-[(2,4-dimethoxyphen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	-0.03	-53.87	2	9	1	92	446.572	10	↓ MOL2 SDF SMILES Flexibase

11813776

Analogs

11813778

Draw Identity 99% 90% 80% 70%

Popular Name: 10-[(3R)-3-hydroxypiperidine-1-carbonyl]-9-methoxy-3-[2-(2,6,6-trimethyl-1-cyclohexenyl)ethyl]-1,2,4 10-[(3R)-3-hydroxypiperidine-1-c…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	-1.68	-64.22	2	7	1	76	472.65	5	↓ MOL2 SDF SMILES Flexibase

11813778

Analogs

11813776

Draw Identity 99% 90% 80% 70%

Popular Name: 10-[(3S)-3-hydroxypiperidine-1-carbonyl]-9-methoxy-3-[2-(2,6,6-trimethyl-1-cyclohexenyl)ethyl]-1,2,4 10-[(3S)-3-hydroxypiperidine-1-c…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	-1.18	-62.74	2	7	1	76	472.65	5	↓ MOL2 SDF SMILES Flexibase

11813797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methoxy-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2 9-methoxy-3-[(E)-3-(2-methoxyphe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	-0.08	-77.65	2	10	1	113	480.545	8	↓ MOL2 SDF SMILES Flexibase

11813810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(2,2,3,3-tetramethylcyclopropan 9-methoxy-N-methyl-N-[(4-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	1.76	-25.66	0	10	0	111	471.558	5	↓ MOL2 SDF SMILES Flexibase

11813829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-N-[[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] 2,5-dimethyl-N-[[7-(3-methylbut-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	0.78	-56.54	2	7	1	77	358.466	5	↓ MOL2 SDF SMILES Flexibase

11813839

Analogs

11813842

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4] (3R)-N-[2-[7-(2,3-dihydro-1,4-be…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.74	-1.63	-123.9	3	9	2	87	456.591	6	↓ MOL2 SDF SMILES Flexibase

11813842

Analogs

11813839

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4] (3S)-N-[2-[7-(2,3-dihydro-1,4-be…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.74	-1.61	-123.91	3	9	2	87	456.591	6	↓ MOL2 SDF SMILES Flexibase

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