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)	3.60	7.72	-45.14	2	3	1	31	297.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.53	-4.71	1	3	0	26	296.292	3	↓ MOL2 SDF SMILES Flexibase

59110775

Analogs

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Popular Name: (1S)-1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1S)-1-[4-(trifluoromethoxy)phen…

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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)	3.60	7.71	-45.11	2	3	1	31	297.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.75	-4.75	1	3	0	26	296.292	3	↓ MOL2 SDF SMILES Flexibase

59110777

Analogs

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Popular Name: (1R)-N-(2,4-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diaz (1R)-N-(2,4-difluorophenyl)-1-[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)	5.45	11.49	-6.71	1	5	0	47	451.395	4	↓ MOL2 SDF SMILES Flexibase

59110779

Analogs

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Popular Name: (1S)-N-(2,4-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diaz (1S)-N-(2,4-difluorophenyl)-1-[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)	5.45	11.52	-6.51	1	5	0	47	451.395	4	↓ MOL2 SDF SMILES Flexibase

59110780

Analogs

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Popular Name: (1R)-1-(3-tert-butylphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1R)-1-(3-tert-butylphenyl)-2,3,…

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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)	4.31	10.24	-39.93	2	2	1	22	269.412	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.28	-4.45	1	2	0	17	268.404	2	↓ MOL2 SDF SMILES Flexibase

59110782

Analogs

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Popular Name: (1S)-1-(3-tert-butylphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1S)-1-(3-tert-butylphenyl)-2,3,…

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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)	4.31	10.24	-39.91	2	2	1	22	269.412	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.05	-4.45	1	2	0	17	268.404	2	↓ MOL2 SDF SMILES Flexibase

59110784

Analogs

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Popular Name: (1R)-1-(3-tert-butylphenyl)-N-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2- (1R)-1-(3-tert-butylphenyl)-N-(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)	6.16	14.06	-6.15	1	4	0	37	423.507	3	↓ MOL2 SDF SMILES Flexibase

59110785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-tert-butylphenyl)-N-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2- (1S)-1-(3-tert-butylphenyl)-N-(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)	6.16	14.03	-5.94	1	4	0	37	423.507	3	↓ MOL2 SDF SMILES Flexibase

59110786

Analogs

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Popular Name: (1R)-1-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1R)-1-benzyl-2,3,4,5-tetrahydro…

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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)	2.84	8.54	-36.98	2	2	1	22	227.331	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.6	-4.42	1	2	0	17	226.323	2	↓ MOL2 SDF SMILES Flexibase

59110787

Analogs

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Popular Name: (1S)-1-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1S)-1-benzyl-2,3,4,5-tetrahydro…

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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)	2.84	8.54	-36.96	2	2	1	22	227.331	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.45	-4.03	1	2	0	17	226.323	2	↓ MOL2 SDF SMILES Flexibase

64542929

Analogs

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Popular Name: cyclopropyl-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone cyclopropyl-(2-phenyl-4,6,7,8-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)	2.42	8.7	-14.57	0	4	0	38	281.359	2	↓ MOL2 SDF SMILES Flexibase

64542930

Analogs

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Popular Name: 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone 2-methoxy-1-(2-phenyl-4,6,7,8-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)	1.54	7.36	-17.92	0	5	0	47	285.347	3	↓ MOL2 SDF SMILES Flexibase

64542931

Analogs

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Popular Name: 1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone 1-(2-phenyl-4,6,7,8-tetrahydropy…

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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)	1.60	7.14	-15.01	0	4	0	38	255.321	1	↓ MOL2 SDF SMILES Flexibase

64542932

Analogs

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Popular Name: 2-methoxy-1-[2-(p-tolyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone 2-methoxy-1-[2-(p-tolyl)-4,6,7,8…

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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)	1.99	8.04	-17.94	0	5	0	47	299.374	3	↓ MOL2 SDF SMILES Flexibase

64542933

Analogs

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Popular Name: 2-methoxy-1-[2-(m-tolyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone 2-methoxy-1-[2-(m-tolyl)-4,6,7,8…

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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)	1.96	8.04	-18.09	0	5	0	47	299.374	3	↓ MOL2 SDF SMILES Flexibase

64542934

Analogs

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Popular Name: 1-[2-(4-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one 1-[2-(4-methoxyphenyl)-4,6,7,8-t…

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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)	2.49	7.26	-15.36	0	5	0	47	299.374	3	↓ MOL2 SDF SMILES Flexibase

64542935

Analogs

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Popular Name: 1-[2-(4-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone 1-[2-(4-methoxyphenyl)-4,6,7,8-t…

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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	6.5	-15.67	0	5	0	47	285.347	2	↓ MOL2 SDF SMILES Flexibase

64542936

Analogs

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Popular Name: cyclopropyl-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone cyclopropyl-[2-(4-fluorophenyl)-…

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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	8.77	-14.18	0	4	0	38	299.349	2	↓ MOL2 SDF SMILES Flexibase

64542937

Analogs

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Popular Name: 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one 1-[2-(4-fluorophenyl)-4,6,7,8-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)	2.60	8.04	-14.56	0	4	0	38	287.338	2	↓ MOL2 SDF SMILES Flexibase

64542938

Analogs

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Popular Name: 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone 1-[2-(4-fluorophenyl)-4,6,7,8-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)	1.76	7.27	-14.85	0	4	0	38	273.311	1	↓ MOL2 SDF SMILES Flexibase

64542939

Analogs

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Popular Name: cyclopropyl-[2-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone cyclopropyl-[2-(3-fluorophenyl)-…

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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)	2.56	8.76	-13.47	0	4	0	38	299.349	2	↓ MOL2 SDF SMILES Flexibase

64542940

Analogs

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Popular Name: 1-[2-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one 1-[2-(3-fluorophenyl)-4,6,7,8-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)	2.57	8.04	-16.62	0	4	0	38	287.338	2	↓ MOL2 SDF SMILES Flexibase

64542941

Analogs

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Popular Name: 1-[2-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone 1-[2-(3-fluorophenyl)-4,6,7,8-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)	1.74	7.21	-16.82	0	4	0	38	273.311	1	↓ MOL2 SDF SMILES Flexibase

64542942

Analogs

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Popular Name: 3-methyl-1-[2-(4-pyridyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one 3-methyl-1-[2-(4-pyridyl)-4,6,7,…

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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)	1.92	7.58	-15.01	0	5	0	51	298.39	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	8.04	-44.72	1	5	1	52	299.398	3	↓ MOL2 SDF SMILES Flexibase

64542943

Analogs

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Popular Name: 1-[2-(4-pyridyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one 1-[2-(4-pyridyl)-4,6,7,8-tetrahy…

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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)	1.15	6.21	-15.82	0	5	0	51	270.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	6.67	-45.25	1	5	1	52	271.344	2	↓ MOL2 SDF SMILES Flexibase

64542944

Analogs

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Popular Name: 1-[2-(4-pyridyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one 1-[2-(4-pyridyl)-4,6,7,8-tetrahy…

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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)	1.70	6.98	-15.59	0	5	0	51	284.363	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	7.44	-45.27	1	5	1	52	285.371	3	↓ MOL2 SDF SMILES Flexibase

64543332

Analogs

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Popular Name: 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one 1-[2-(3-methoxyphenyl)-4,6,7,8-t…

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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)	2.47	7.27	-17.53	0	5	0	47	299.374	3	↓ MOL2 SDF SMILES Flexibase

64543333

Analogs

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Popular Name: 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone 1-[2-(3-methoxyphenyl)-4,6,7,8-t…

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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)	1.63	6.5	-17.81	0	5	0	47	285.347	2	↓ MOL2 SDF SMILES Flexibase

64543334

Analogs

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Popular Name: 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone 1-[2-(4-ethoxyphenyl)-4,6,7,8-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)	2.03	7.37	-15.4	0	5	0	47	299.374	3	↓ MOL2 SDF SMILES Flexibase

64543335

Analogs

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Popular Name: 5-ethyl-2-(4-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine 5-ethyl-2-(4-methoxyphenyl)-4,6,…

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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)	2.67	7.97	-43.97	1	4	1	31	272.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.92	-8.46	0	4	0	30	271.364	3	↓ MOL2 SDF SMILES Flexibase

64543336

Analogs

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Popular Name: 5-isobutyl-2-(4-pyridyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine 5-isobutyl-2-(4-pyridyl)-4,6,7,8…

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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)	2.07	8.36	-45.89	1	4	1	35	271.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.66	-8.13	0	4	0	34	270.38	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	8.83	-85.1	2	4	2	36	272.396	3	↓ MOL2 SDF SMILES Flexibase

65491503

Analogs

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Popular Name: (2-hydroxy-3-pyridyl)-[2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin- (2-hydroxy-3-pyridyl)-[2-(1-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)	1.05	7.7	-31.83	1	8	0	89	388.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	8.05	-39.28	2	8	1	90	389.439	2	↓ MOL2 SDF SMILES Flexibase

65491632

Analogs

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Popular Name: 5-methyl-N-[(2-phenyloxazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxami 5-methyl-N-[(2-phenyloxazol-4-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)	1.84	5.01	-50.97	2	7	1	77	352.418	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	2.78	-13.8	1	7	0	76	351.41	4	↓ MOL2 SDF SMILES Flexibase

65492002

Analogs

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Popular Name: N-[(1R)-1,2-dimethylpropyl]-2-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin N-[(1R)-1,2-dimethylpropyl]-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)	1.74	5.47	-16.36	1	8	0	80	363.462	3	↓ MOL2 SDF SMILES Flexibase

65492579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-amino-6-morpholino-pyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitri 5-(2-amino-6-morpholino-pyrimidi…

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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)	0.55	7	-14.44	2	9	0	109	340.391	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	7.36	-42.15	3	9	1	110	341.399	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	7.37	-38.91	3	9	1	110	341.399	2	↓ MOL2 SDF SMILES Flexibase

65492721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-benzamidoacetyl)-N-cyclopropyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide 5-(2-benzamidoacetyl)-N-cyclopro…

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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)	0.50	5.15	-19.17	2	8	0	96	381.436	5	↓ MOL2 SDF SMILES Flexibase

65492737

Analogs

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Popular Name: N-cyclopropyl-5-(4-quinolyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide N-cyclopropyl-5-(4-quinolyl)-4,6…

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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)	2.29	8.11	-40.38	2	6	1	64	348.43	3	↓ MOL2 SDF SMILES Flexibase

65492918

Analogs

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Popular Name: 2-[2-(2-cyano-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)anilino]acetic 2-[2-(2-cyano-4,6,7,8-tetrahydro…

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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	6.62	-62.32	1	8	-1	114	338.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.74	4.63	-19.82	2	8	0	111	339.355	4	↓ MOL2 SDF SMILES Flexibase

65493172

Analogs

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Popular Name: 5-[(2-hydroxy-5-methyl-phenyl)methyl]-N-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-car 5-[(2-hydroxy-5-methyl-phenyl)me…

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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)	3.46	8.06	-52.51	3	6	1	72	377.468	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	5.88	-14.91	2	6	0	70	376.46	4	↓ MOL2 SDF SMILES Flexibase

65493788

Analogs

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Popular Name: (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-y (5-benzyl-4,6,7,8-tetrahydropyra…

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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)	1.79	10.77	-94.39	2	6	2	47	369.513	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	6.28	-12.82	0	6	0	45	367.497	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	8.68	-45.21	1	6	1	46	368.505	4	↓ MOL2 SDF SMILES Flexibase

65493791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3S)-3-(dimethylamino)pyrrolidin-1-y (5-benzyl-4,6,7,8-tetrahydropyra…

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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)	1.79	10.76	-94.43	2	6	2	47	369.513	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	6.27	-12.72	0	6	0	45	367.497	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	8.68	-45.26	1	6	1	46	368.505	4	↓ MOL2 SDF SMILES Flexibase

65493855

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)	1.56	9.1	-63.22	1	8	1	84	357.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	7.02	-19.41	0	8	0	83	356.382	5	↓ MOL2 SDF SMILES Flexibase

65493924

Analogs

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)	1.52	6.24	-16.54	0	7	0	74	335.404	3	↓ MOL2 SDF SMILES Flexibase

65493927

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)	1.52	6.07	-16.74	0	7	0	74	335.404	3	↓ MOL2 SDF SMILES Flexibase

65494087

Analogs

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)	0.72	6.83	-20.21	0	7	0	77	346.412	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 194477
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 194477 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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