ZINC 12

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ZINC Item

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35368946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-bromothiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-bromothiophene-2-carbonyl)-…

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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)	2.64	4.13	-12.51	2	5	0	75	365.208	2	↓ MOL2 SDF SMILES Flexibase

35368947

Analogs

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Popular Name: 7-(5-methylfuran-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-methylfuran-2-carbonyl)-1,5…

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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)	1.29	3.7	-13.32	2	6	0	88	284.271	2	↓ MOL2 SDF SMILES Flexibase

35368948

Analogs

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Popular Name: 7-(3-methylthiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(3-methylthiophene-2-carbonyl)…

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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)	2.09	4.07	-13.6	2	5	0	75	300.339	2	↓ MOL2 SDF SMILES Flexibase

35368949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-methylthiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-methylthiophene-2-carbonyl)…

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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)	1.93	4.22	-13.97	2	5	0	75	300.339	2	↓ MOL2 SDF SMILES Flexibase

35368950

Analogs

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Popular Name: 7-(furan-3-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(furan-3-carbonyl)-1,5-dihydro…

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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	2.58	-17.3	2	6	0	88	270.244	2	↓ MOL2 SDF SMILES Flexibase

35368951

Analogs

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Popular Name: 7-(3-methylfuran-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(3-methylfuran-2-carbonyl)-1,5…

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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)	1.44	3.57	-13.79	2	6	0	88	284.271	2	↓ MOL2 SDF SMILES Flexibase

35368952

Analogs

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Popular Name: 7-(2-methylfuran-3-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(2-methylfuran-3-carbonyl)-1,5…

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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)	0.98	3.37	-14.59	2	6	0	88	284.271	2	↓ MOL2 SDF SMILES Flexibase

35368953

Analogs

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Popular Name: 7-(thiophene-3-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(thiophene-3-carbonyl)-1,5-dih…

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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	3.46	-15.69	2	5	0	75	286.312	2	↓ MOL2 SDF SMILES Flexibase

35368954

Analogs

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Popular Name: 7-(thiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(thiophene-2-carbonyl)-1,5-dih…

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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)	1.71	3.41	-14.07	2	5	0	75	286.312	2	↓ MOL2 SDF SMILES Flexibase

35368955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(furan-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(furan-2-carbonyl)-1,5-dihydro…

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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)	1.07	2.87	-14.06	2	6	0	88	270.244	2	↓ MOL2 SDF SMILES Flexibase

35368956

Analogs

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Popular Name: 7-(5-bromofuran-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-bromofuran-2-carbonyl)-1,5-…

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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)	2.00	3.61	-11.21	2	6	0	88	349.14	2	↓ MOL2 SDF SMILES Flexibase

51171191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-chlorothiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-chlorothiophene-2-carbonyl)…

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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)	2.51	4.02	-12.58	2	5	0	75	320.757	2	↓ MOL2 SDF SMILES Flexibase

51171367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-amino-(5-chloro-2-thienyl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-amino-(5-chloro-2-thienyl…

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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)	2.02	2.73	-65.75	5	5	1	86	322.797	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	1.38	-46.47	4	5	-1	98	320.781	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	2.4	-11.48	4	5	0	84	321.789	2	↓ MOL2 SDF SMILES Flexibase

51171369

Analogs

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Popular Name: 7-[(R)-amino-(5-chloro-2-thienyl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-amino-(5-chloro-2-thienyl…

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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)	2.02	2.73	-65.73	5	5	1	86	322.797	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	1.38	-46.84	4	5	-1	98	320.781	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	2.4	-11.97	4	5	0	84	321.789	2	↓ MOL2 SDF SMILES Flexibase

48629024

Analogs

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Popular Name: 7-[(R)-hydroxy-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-hydroxy-[(3R)-tetrahydrof…

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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)	0.03	-0.3	-12.59	3	6	0	88	276.292	2	↓ MOL2 SDF SMILES Flexibase

48629026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-hydroxy-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-hydroxy-[(3R)-tetrahydrof…

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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)	0.03	-0.54	-13.62	3	6	0	88	276.292	2	↓ MOL2 SDF SMILES Flexibase

48629028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-hydroxy-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-hydroxy-[(3S)-tetrahydrof…

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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)	0.03	-0.44	-13.69	3	6	0	88	276.292	2	↓ MOL2 SDF SMILES Flexibase

48629030

Analogs

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Popular Name: 7-[(S)-hydroxy-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-hydroxy-[(3S)-tetrahydrof…

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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)	0.03	-0.22	-12.9	3	6	0	88	276.292	2	↓ MOL2 SDF SMILES Flexibase

48629717

Analogs

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Popular Name: 7-[(R)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-chloro-[(3R)-tetrahydrofu…

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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	2.86	-13.91	2	5	0	67	294.738	2	↓ MOL2 SDF SMILES Flexibase

48629718

Analogs

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Popular Name: 7-[(S)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-chloro-[(3R)-tetrahydrofu…

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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	2.86	-13.27	2	5	0	67	294.738	2	↓ MOL2 SDF SMILES Flexibase

48629719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-chloro-[(3S)-tetrahydrofu…

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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	2.83	-12.73	2	5	0	67	294.738	2	↓ MOL2 SDF SMILES Flexibase

48629720

Analogs

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Popular Name: 7-[(S)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-chloro-[(3S)-tetrahydrofu…

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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	2.86	-12.52	2	5	0	67	294.738	2	↓ MOL2 SDF SMILES Flexibase

48630088

Analogs

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Popular Name: 7-[(R)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-bromo-[(3R)-tetrahydrofur…

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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	2.94	-12.22	2	5	0	67	339.189	2	↓ MOL2 SDF SMILES Flexibase

48630089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-bromo-[(3R)-tetrahydrofur…

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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	2.94	-12.95	2	5	0	67	339.189	2	↓ MOL2 SDF SMILES Flexibase

48630090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-bromo-[(3S)-tetrahydrofur…

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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	2.88	-12.47	2	5	0	67	339.189	2	↓ MOL2 SDF SMILES Flexibase

48630091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-bromo-[(3S)-tetrahydrofur…

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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	2.95	-12.28	2	5	0	67	339.189	2	↓ MOL2 SDF SMILES Flexibase

36130729

Analogs

4907715

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3R)-3-methyl-7-(4-methylpiperaz…

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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)	0.04	-1.2	-14.89	2	8	0	99	352.416	2	↓ MOL2 SDF SMILES Flexibase

36130731

Analogs

4907715

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3S)-3-methyl-7-(4-methylpiperaz…

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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)	0.04	-1.17	-14.94	2	8	0	99	352.416	2	↓ MOL2 SDF SMILES Flexibase

36130733

Analogs

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Popular Name: (3R)-3-methyl-7-(4-propylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3R)-3-methyl-7-(4-propylpiperaz…

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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	0.38	-14.67	2	8	0	99	380.47	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	2.61	-57.66	3	8	1	100	381.478	4	↓ MOL2 SDF SMILES Flexibase

36130735

Analogs

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Popular Name: (3S)-3-methyl-7-(4-propylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3S)-3-methyl-7-(4-propylpiperaz…

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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	0.37	-14.58	2	8	0	99	380.47	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	2.6	-56.66	3	8	1	100	381.478	4	↓ MOL2 SDF SMILES Flexibase

36130738

Analogs

4907715

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Popular Name: (3R)-7-(4-ethylpiperazin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3R)-7-(4-ethylpiperazin-1-yl)su…

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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)	0.41	-0.38	-14.75	2	8	0	99	366.443	3	↓ MOL2 SDF SMILES Flexibase

36130740

Analogs

4907715

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-7-(4-ethylpiperazin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3S)-7-(4-ethylpiperazin-1-yl)su…

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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)	0.41	-0.39	-14.71	2	8	0	99	366.443	3	↓ MOL2 SDF SMILES Flexibase

21540538

Analogs

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Popular Name: 2,4-dioxo-N-sec-butyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide 2,4-dioxo-N-sec-butyl-1,5-dihydr…

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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)	0.63	-0.3	-17.46	3	7	0	104	311.363	4	↓ MOL2 SDF SMILES Flexibase

21540540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dioxo-N-sec-butyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide 2,4-dioxo-N-sec-butyl-1,5-dihydr…

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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)	0.63	-0.23	-17.07	3	7	0	104	311.363	4	↓ MOL2 SDF SMILES Flexibase

21540543

Analogs

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Popular Name: 2,4-dioxo-N,N-dipropyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide 2,4-dioxo-N,N-dipropyl-1,5-dihyd…

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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)	1.43	2.48	-15.88	2	7	0	96	339.417	6	↓ MOL2 SDF SMILES Flexibase

21540546

Analogs

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Popular Name: ethyl ethyl

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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)	0.68	2.76	-21.93	2	9	0	122	395.437	5	↓ MOL2 SDF SMILES Flexibase

21540548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[4-(2-methoxyphenyl)piperazin-…

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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)	1.26	1.78	-18.66	2	9	0	108	430.486	4	↓ MOL2 SDF SMILES Flexibase

21540550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2R)-2-methyl-1-piperidyl]sulfonyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[[(2R)-2-methyl-1-piperidyl]su…

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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	1.79	-15.38	2	7	0	96	337.401	2	↓ MOL2 SDF SMILES Flexibase

21540551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S)-2-methyl-1-piperidyl]sulfonyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[[(2S)-2-methyl-1-piperidyl]su…

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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	1.78	-15.5	2	7	0	96	337.401	2	↓ MOL2 SDF SMILES Flexibase

21540563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-yl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N-(1,3-benzodioxol-5-yl)-2,4-dio…

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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)	1.01	-0.13	-19.27	3	9	0	123	375.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	-0.06	-39.58	2	9	-1	125	374.354	3	↓ MOL2 SDF SMILES Flexibase

21540565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[4-(4-fluorophenyl)piperazin-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)	1.42	2.26	-18.95	2	8	0	99	418.45	3	↓ MOL2 SDF SMILES Flexibase

21540568

Analogs

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Popular Name: N-methyl-2,4-dioxo-N-(p-tolyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N-methyl-2,4-dioxo-N-(p-tolyl)-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)	1.81	3.25	-17.56	2	7	0	96	359.407	3	↓ MOL2 SDF SMILES Flexibase

21540571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N,N-diethyl-2,4-dioxo-1,5-dihydr…

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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)	0.42	0.93	-15.92	2	7	0	96	311.363	4	↓ MOL2 SDF SMILES Flexibase

21540573

Analogs

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Popular Name: 7-morpholinosulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-morpholinosulfonyl-1,5-dihydro…

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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	-1.2	-17.51	2	8	0	105	325.346	2	↓ MOL2 SDF SMILES Flexibase

21540575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dioxo-N-phenyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide 2,4-dioxo-N-phenyl-1,5-dihydro-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)	1.12	1.11	-17.27	3	7	0	104	331.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	1.19	-42.4	2	7	-1	106	330.345	3	↓ MOL2 SDF SMILES Flexibase

21540577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N-[(4-ethoxyphenyl)methyl]-2,4-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)	1.25	1.55	-19.6	3	8	0	114	389.433	6	↓ MOL2 SDF SMILES Flexibase

21540579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,5-dihydro-1,5-benzodiazepine-2 7-[[(2R)-2-ethyl-6-methyl-2,3-di…

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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)	2.53	3.98	-17.48	2	8	0	105	415.471	3	↓ MOL2 SDF SMILES Flexibase

21540581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,5-dihydro-1,5-benzodiazepine-2 7-[[(2S)-2-ethyl-6-methyl-2,3-di…

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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)	2.53	3.93	-17.34	2	8	0	105	415.471	3	↓ MOL2 SDF SMILES Flexibase

12536252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-morpholinophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N-(4-morpholinophenyl)-2,4-dioxo…

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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)	1.07	-0.13	-16.96	3	9	0	117	416.459	4	↓ MOL2 SDF SMILES Flexibase

24989537

Analogs

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Popular Name: 4-diethylamino-N'-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]benzohydrazide 4-diethylamino-N'-[(2,4-dioxo-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)	1.07	2	-26.35	4	10	0	137	445.501	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.29	-55.17	3	10	-1	139	444.493	7	↓ MOL2 SDF SMILES Flexibase

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