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)	1.48	12.13	-56.21	1	7	0	84	394.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	10.15	-54.07	0	7	-1	83	393.467	4	↓ MOL2 SDF SMILES Flexibase

65492735

Analogs

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Popular Name: (2R)-2-[3-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]indol-1-yl]propan (2R)-2-[3-[(2,3-dimethyl-4-oxo-5…

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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)	1.48	12.33	-61.1	1	7	0	84	394.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	10.35	-53.28	0	7	-1	83	393.467	4	↓ MOL2 SDF SMILES Flexibase

65493046

Analogs

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Popular Name: 7-(2,6-dimethoxypyrimidine-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 7-(2,6-dimethoxypyrimidine-4-car…

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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)	0.37	2.23	-13.79	0	9	0	99	359.386	3	↓ MOL2 SDF SMILES Flexibase

65493085

Analogs

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Popular Name: 2-[methyl(2-morpholinoethyl)amino]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one 2-[methyl(2-morpholinoethyl)amin…

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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)	0.34	3.82	-47.91	3	7	1	78	308.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	2.05	-65.17	2	7	0	81	307.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	6.09	-103.91	4	7	2	79	309.414	4	↓ MOL2 SDF SMILES Flexibase

65493114

Analogs

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Popular Name: 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 7-[(E)-hex-2-enyl]-2,3-dimethyl-…

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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)	2.44	9.46	-41.17	1	4	1	39	276.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	7.49	-10.06	0	4	0	38	275.396	4	↓ MOL2 SDF SMILES Flexibase

65494896

Analogs

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Popular Name: 2-(dimethylamino)-7-[(1-ethylimidazol-2-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one 2-(dimethylamino)-7-[(1-ethylimi…

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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)	0.99	8.4	-36.79	2	7	1	71	317.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	7.83	-13.13	1	7	0	70	316.409	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	9.63	-41.15	2	7	1	71	317.417	4	↓ MOL2 SDF SMILES Flexibase

65495482

Analogs

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Popular Name: 7-(imidazo[2,1-b]thiazole-6-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 7-(imidazo[2,1-b]thiazole-6-carb…

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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)	0.62	8.12	-18.09	0	7	0	73	343.412	1	↓ MOL2 SDF SMILES Flexibase

65498000

Analogs

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Popular Name: 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methyl-amino]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-o 2-[(3-tert-butyl-1H-pyrazol-5-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)	2.42	7.18	-52.83	4	7	1	94	331.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.41	-64.03	3	7	0	97	330.436	4	↓ MOL2 SDF SMILES Flexibase

65498175

Analogs

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Popular Name: 7-[[(4R)-2-butyl-4-chloro-4H-imidazol-5-yl]methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]aze 7-[[(4R)-2-butyl-4-chloro-4H-imi…

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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)	2.33	6.13	-39.28	3	6	1	79	350.874	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	5.72	-14.04	2	6	0	78	349.866	5	↓ MOL2 SDF SMILES Flexibase

65500400

Analogs

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Popular Name: 2,3-dimethyl-7-[3-[(3R)-5-methyl-3H-1,2,4-triazol-3-yl]propanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]a 2,3-dimethyl-7-[3-[(3R)-5-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)	-0.71	6.27	-18.55	1	8	0	97	330.392	3	↓ MOL2 SDF SMILES Flexibase

65501375

Analogs

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Popular Name: 2-[(2-isopropylthiazol-4-yl)methyl-methyl-amino]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one 2-[(2-isopropylthiazol-4-yl)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)	1.80	7.48	-49.61	3	6	1	78	334.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.71	-61.96	2	6	0	82	333.461	4	↓ MOL2 SDF SMILES Flexibase

65504102

Analogs

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Popular Name: 2-(dimethylamino)-7-[(2S)-tetrahydropyran-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4- 2-(dimethylamino)-7-[(2S)-tetrah…

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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)	1.25	7.33	-19.1	1	7	0	79	320.393	2	↓ MOL2 SDF SMILES Flexibase

65504106

Analogs

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Popular Name: 2-(dimethylamino)-7-[(2R)-tetrahydropyran-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4- 2-(dimethylamino)-7-[(2R)-tetrah…

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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)	1.25	7.36	-14.4	1	7	0	79	320.393	2	↓ MOL2 SDF SMILES Flexibase

65508730

Analogs

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Popular Name: 7-[(1-ethylindol-6-yl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 7-[(1-ethylindol-6-yl)methyl]-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)	2.29	10.06	-13.6	0	5	0	43	350.466	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	12.03	-45.08	1	5	1	44	351.474	3	↓ MOL2 SDF SMILES Flexibase

65525873

Analogs

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Popular Name: 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-6-methyl-pyridine-3-carbonitrile 2-(2,3-dimethyl-4-oxo-5,6,8,9-te…

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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)	0.81	8.51	-15.17	0	6	0	75	309.373	1	↓ MOL2 SDF SMILES Flexibase

65526320

Analogs

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Popular Name: 2,3-dimethyl-7-[2-(methylamino)pyridine-4-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 2,3-dimethyl-7-[2-(methylamino)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)	-0.28	5.46	-17.35	1	7	0	80	327.388	2	↓ MOL2 SDF SMILES Flexibase

65526480

Analogs

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Popular Name: 2,3-dimethyl-7-[(3-methyl-1H-pyrazol-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 2,3-dimethyl-7-[(3-methyl-1H-pyr…

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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)	0.49	4.38	-13.18	1	6	0	67	287.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	6.33	-40.1	2	6	1	68	288.375	2	↓ MOL2 SDF SMILES Flexibase

65527316

Analogs

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Popular Name: N-(6-chloro-3-pyridyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide N-(6-chloro-3-pyridyl)-2,3-dimet…

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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	6.03	-20.79	1	7	0	80	347.806	1	↓ MOL2 SDF SMILES Flexibase

65527575

Analogs

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Popular Name: 7-[(2R)-3-(4H-imidazol-5-yl)-2-pyrrol-1-yl-propanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d] 7-[(2R)-3-(4H-imidazol-5-yl)-2-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)	0.20	9.51	-20.63	1	8	0	89	380.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	10.02	-52.44	2	8	1	90	381.46	4	↓ MOL2 SDF SMILES Flexibase

65527576

Analogs

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Popular Name: 7-[(2S)-3-(4H-imidazol-5-yl)-2-pyrrol-1-yl-propanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d] 7-[(2S)-3-(4H-imidazol-5-yl)-2-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)	0.20	9.46	-16.38	1	8	0	89	380.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	9.97	-48.68	2	8	1	90	381.46	4	↓ MOL2 SDF SMILES Flexibase

65527802

Analogs

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Popular Name: N-(2,6-difluorophenyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide N-(2,6-difluorophenyl)-2,3-dimet…

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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)	1.83	7.58	-18.93	1	6	0	67	348.353	1	↓ MOL2 SDF SMILES Flexibase

65528178

Analogs

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Popular Name: 2-[(2,6-dichlorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one 2-[(2,6-dichlorophenyl)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)	2.83	6.72	-47	3	4	1	62	325.219	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	4.46	-62.27	2	4	0	65	324.211	2	↓ MOL2 SDF SMILES Flexibase

65528908

Analogs

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Popular Name: 5-chloro-6-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)pyridine-3-carboxylic 5-chloro-6-(2,3-dimethyl-4-oxo-5…

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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	8.53	-50.84	0	7	-1	91	347.782	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	9	-40.05	1	7	0	92	348.79	2	↓ MOL2 SDF SMILES Flexibase

65529267

Analogs

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Popular Name: 2-(dimethylamino)-7-[(2S)-2-methoxybutanoyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one 2-(dimethylamino)-7-[(2S)-2-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)	1.23	6.76	-18.5	1	7	0	79	308.382	4	↓ MOL2 SDF SMILES Flexibase

65529271

Analogs

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Popular Name: 2-(dimethylamino)-7-[(2R)-2-methoxybutanoyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one 2-(dimethylamino)-7-[(2R)-2-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)	1.23	6.79	-18.69	1	7	0	79	308.382	4	↓ MOL2 SDF SMILES Flexibase

65529715

Analogs

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Popular Name: 7-[(1S,4S)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4 7-[(1S,4S)-3,3-dimethyl-2-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)	2.29	9.45	-15.49	0	5	0	55	355.482	1	↓ MOL2 SDF SMILES Flexibase

65529921

Analogs

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Popular Name: N'-{5-nitro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-(5-isopropyl-2-methylphenoxy)acetohydrazide N'-{5-nitro-7-methyl-2-oxo-1,2-d…

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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)	1.32	7.44	-53.99	3	7	1	86	334.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	5.73	-63.61	2	7	0	89	333.436	3	↓ MOL2 SDF SMILES Flexibase

65530145

Analogs

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Popular Name: 7-(3-allyloxybenzoyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 7-(3-allyloxybenzoyl)-2,3-dimeth…

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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)	1.49	8.36	-18.86	0	6	0	64	353.422	4	↓ MOL2 SDF SMILES Flexibase

65530768

Analogs

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Popular Name: 2,3-dimethyl-7-[3-(2-pyridyl)propanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 2,3-dimethyl-7-[3-(2-pyridyl)pro…

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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)	0.48	7.62	-17.1	0	6	0	68	326.4	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	7.97	-48	1	6	1	69	327.408	3	↓ MOL2 SDF SMILES Flexibase

65531261

Analogs

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Popular Name: 2',6'-ditert-butyl-6-nitro-2-(4-nitrophenyl)-3,4-dihydrospiro(2H-[1,4]benzoxazine-3,4'-[2,5]cyclohexadiene)-1'-one 2',6'-ditert-butyl-6-nitro-2-(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)	3.15	9.04	-48.05	4	5	1	74	327.452	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.09	-64.99	3	5	0	77	326.444	6	↓ MOL2 SDF SMILES Flexibase

65531264

Analogs

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Popular Name: 2',6'-ditert-butyl-6-nitro-2-(4-nitrophenyl)-3,4-dihydrospiro(2H-[1,4]benzoxazine-3,4'-[2,5]cyclohexadiene)-1'-one 2',6'-ditert-butyl-6-nitro-2-(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)	3.15	8.84	-48.34	4	5	1	74	327.452	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	6.89	-63	3	5	0	77	326.444	6	↓ MOL2 SDF SMILES Flexibase

65531403

Analogs

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Popular Name: (2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methylBLAHone (2,3-dimethyl-4-oxo-5,6,8,9-tetr…

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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)	2.13	9.14	-17.49	0	6	0	60	390.487	2	↓ MOL2 SDF SMILES Flexibase

65532483

Analogs

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Popular Name: 2-{[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy}-N'-[(5-{5-nitro-2-methylphenyl}-2-furyl)methylene]acetohydrazide 2-{[3-cyano-4-(methoxymethyl)-6-…

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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)	1.52	7.39	-43.31	1	7	1	67	358.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.33	-13.76	0	7	0	66	357.41	3	↓ MOL2 SDF SMILES Flexibase

65533384

Analogs

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Popular Name: 2,3-dimethyl-7-morpholinosulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 2,3-dimethyl-7-morpholinosulfony…

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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)	-0.52	2.25	-15.27	0	8	0	85	342.421	2	↓ MOL2 SDF SMILES Flexibase

65534248

Analogs

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Popular Name: (4aR)-2-[4-[(2S)-tetrahydrofuran-2-yl]butylamino]-4a,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (4aR)-2-[4-[(2S)-tetrahydrofuran…

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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)	1.52	5.92	-47.78	4	6	1	84	307.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	3.99	-66	3	6	0	87	306.41	6	↓ MOL2 SDF SMILES Flexibase

65534251

Analogs

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Popular Name: (4aR)-2-[4-[(2R)-tetrahydrofuran-2-yl]butylamino]-4a,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (4aR)-2-[4-[(2R)-tetrahydrofuran…

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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)	1.52	5.95	-47.4	4	6	1	84	307.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.02	-66.35	3	6	0	87	306.41	6	↓ MOL2 SDF SMILES Flexibase

65534255

Analogs

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Popular Name: 2,2-dimethylpropyl 2,2-dimethylpropyl

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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	7.65	-13.34	0	6	0	64	307.394	3	↓ MOL2 SDF SMILES Flexibase

65535109

Analogs

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Popular Name: N-(1,3-benzodioxol-5-yl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide N-(1,3-benzodioxol-5-yl)-2,3-dim…

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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)	1.49	6.08	-18.38	1	8	0	86	356.382	1	↓ MOL2 SDF SMILES Flexibase

65536599

Analogs

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Popular Name: 2-[2-(dimethylamino)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl]-N-methyl-pyridine-4-car 2-[2-(dimethylamino)-4-oxo-5,6,8…

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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)	1.00	6.49	-17.39	2	8	0	94	342.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	6.82	-44.41	3	8	1	95	343.411	3	↓ MOL2 SDF SMILES Flexibase

65536741

Analogs

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Popular Name: 2,3-dimethyl-7-(1-piperidylsulfonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 2,3-dimethyl-7-(1-piperidylsulfo…

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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)	0.54	4.66	-14.08	0	7	0	76	340.449	2	↓ MOL2 SDF SMILES Flexibase

67446813

Analogs

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Popular Name: 7-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4 7-[3-(2-fluorophenyl)-1H-pyrazol…

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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	7.67	-21.97	1	7	0	84	381.411	2	↓ MOL2 SDF SMILES Flexibase

67472827

Analogs

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Popular Name: 2,3-dimethyl-7-(1H-pyrrolo[2,3-c]pyridin-5-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 2,3-dimethyl-7-(1H-pyrrolo[2,3-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)	1.23	5.91	-39.61	2	6	1	68	324.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	5.98	-15.32	1	6	0	67	323.4	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	7.93	-111.57	3	6	2	69	325.416	2	↓ MOL2 SDF SMILES Flexibase

67491297

Analogs

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Popular Name: 7-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d] 7-[5-ethyl-4-(pyrrolidin-1-ylmet…

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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	8.84	-44.8	2	7	1	84	385.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	6.35	-11.99	1	7	0	82	384.48	4	↓ MOL2 SDF SMILES Flexibase

67559741

Analogs

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Popular Name: 2,3-dimethyl-7-(9H-purin-6-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 2,3-dimethyl-7-(9H-purin-6-yl)-5…

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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)	0.76	8.49	-17.79	1	8	0	93	311.349	1	↓ MOL2 SDF SMILES Flexibase

67739638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-7-[[1-(3-pyridyl)pyrrol-2-yl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one 2-methyl-7-[[1-(3-pyridyl)pyrrol…

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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)	1.22	6.52	-12.36	1	6	0	67	335.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	8.48	-39.51	2	6	1	68	336.419	3	↓ MOL2 SDF SMILES Flexibase

67741372

Analogs

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Popular Name: 7-[3-(1H-indol-3-yl)propanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one 7-[3-(1H-indol-3-yl)propanoyl]-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)	2.04	9.45	-18.77	1	6	0	71	364.449	3	↓ MOL2 SDF SMILES Flexibase

67741476

Analogs

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Popular Name: 7-[(2S)-2-(dipropylamino)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one 7-[(2S)-2-(dipropylamino)propano…

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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)	1.62	7.38	-43.8	2	6	1	70	335.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	5.3	-14.53	1	6	0	69	334.464	6	↓ MOL2 SDF SMILES Flexibase

67755212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]a 7-[(1,5-dimethyl-3-oxo-2-phenyl-…

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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)	0.97	7.02	-23.13	1	7	0	76	379.464	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	8.98	-47.76	2	7	1	77	380.472	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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