ZINC 12

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ZINC Item

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36755981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 3-[(7aS)-1,3-dioxo-5,6,7,7a-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)	1.24	5.81	-12.49	0	5	0	64	241.25	1	↓ MOL2 SDF SMILES Flexibase

36755982

Analogs

40584751
40584753
9513477
9513478
1587436

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 3-[(7aR)-1,3-dioxo-5,6,7,7a-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)	1.24	5.71	-12.76	0	5	0	64	241.25	1	↓ MOL2 SDF SMILES Flexibase

36755985

Analogs

1587436

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 4-[(7aS)-1,3-dioxo-5,6,7,7a-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)	1.26	5.83	-10.46	0	5	0	64	241.25	1	↓ MOL2 SDF SMILES Flexibase

36755986

Analogs

1587436

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 4-[(7aR)-1,3-dioxo-5,6,7,7a-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)	1.26	5.74	-10.71	0	5	0	64	241.25	1	↓ MOL2 SDF SMILES Flexibase

36755987

Analogs

36755988
36756258
36756259
36756260
36756350

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-nitrophenyl)tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione 2-(3-nitrophenyl)tetrahydro-1H-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)	1.44	6.14	-12.47	0	7	0	86	261.237	2	↓ MOL2 SDF SMILES Flexibase

36755988

Analogs

36756258
36756259
36756260
36756350
36756529

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-nitrophenyl)tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione 2-(3-nitrophenyl)tetrahydro-1H-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)	1.44	6.06	-12.78	0	7	0	86	261.237	2	↓ MOL2 SDF SMILES Flexibase

36755989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(3-chlorophenyl)-5,6,7,7…

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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)	2.16	5.93	-9.81	0	4	0	41	250.685	1	↓ MOL2 SDF SMILES Flexibase

36755990

Analogs

40764330

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(3-chlorophenyl)-5,6,7,7…

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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)	2.16	5.85	-10.07	0	4	0	41	250.685	1	↓ MOL2 SDF SMILES Flexibase

36755991

Analogs

40764330

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(3-chloro-4-methyl-phenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(3-chloro-4-methyl-pheny…

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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	6.52	-10.54	0	4	0	41	264.712	1	↓ MOL2 SDF SMILES Flexibase

36755992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(3-chloro-4-methyl-phenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(3-chloro-4-methyl-pheny…

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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	6.44	-10.22	0	4	0	41	264.712	1	↓ MOL2 SDF SMILES Flexibase

36755993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(2-methoxyphenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(2-methoxyphenyl)-5,6,7,…

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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)	1.52	5	-15.5	0	5	0	50	246.266	2	↓ MOL2 SDF SMILES Flexibase

36755994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(2-methoxyphenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(2-methoxyphenyl)-5,6,7,…

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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)	1.52	4.91	-15.56	0	5	0	50	246.266	2	↓ MOL2 SDF SMILES Flexibase

36755995

Analogs

4770392

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(m-tolyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(m-tolyl)-5,6,7,7a-tetra…

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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	6.09	-10.87	0	4	0	41	230.267	1	↓ MOL2 SDF SMILES Flexibase

36755996

Analogs

4770392

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(m-tolyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(m-tolyl)-5,6,7,7a-tetra…

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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	6.01	-11.17	0	4	0	41	230.267	1	↓ MOL2 SDF SMILES Flexibase

36755997

Analogs

1351259
1587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(2-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(2-chlorophenyl)-5,6,7,7…

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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)	2.14	6.37	-13.43	0	4	0	41	250.685	1	↓ MOL2 SDF SMILES Flexibase

36755998

Analogs

1351259
1587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(2-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(2-chlorophenyl)-5,6,7,7…

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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)	2.14	6.28	-13.48	0	4	0	41	250.685	1	↓ MOL2 SDF SMILES Flexibase

36755999

Analogs

32628133
32628136

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(2,4-difluorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(2,4-difluorophenyl)-5,6…

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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)	1.76	5.74	-12.39	0	4	0	41	252.22	1	↓ MOL2 SDF SMILES Flexibase

36756000

Analogs

32628133
32628136

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(2,4-difluorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(2,4-difluorophenyl)-5,6…

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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)	1.76	5.66	-12.31	0	4	0	41	252.22	1	↓ MOL2 SDF SMILES Flexibase

36756003

Analogs

1587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(p-tolyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(p-tolyl)-5,6,7,7a-tetra…

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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	6.1	-10.64	0	4	0	41	230.267	1	↓ MOL2 SDF SMILES Flexibase

36756004

Analogs

1587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(p-tolyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(p-tolyl)-5,6,7,7a-tetra…

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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	6.02	-10.9	0	4	0	41	230.267	1	↓ MOL2 SDF SMILES Flexibase

36756005

Analogs

32628133
32628136

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(2-fluorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(2-fluorophenyl)-5,6,7,7…

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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)	1.62	5.68	-14.94	0	4	0	41	234.23	1	↓ MOL2 SDF SMILES Flexibase

36756006

Analogs

32628133
32628136

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(2-fluorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(2-fluorophenyl)-5,6,7,7…

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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)	1.62	5.59	-14.9	0	4	0	41	234.23	1	↓ MOL2 SDF SMILES Flexibase

36756009

Analogs

40764330

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(3,4-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(3,4-dichlorophenyl)-5,6…

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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)	2.79	6.39	-8.51	0	4	0	41	285.13	1	↓ MOL2 SDF SMILES Flexibase

36756010

Analogs

40764330

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(3,4-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(3,4-dichlorophenyl)-5,6…

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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)	2.79	6.31	-8.84	0	4	0	41	285.13	1	↓ MOL2 SDF SMILES Flexibase

36756011

Analogs

40764330
1587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aS)-2-(4-chlorophenyl)-5,6,7,7…

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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)	2.19	5.94	-8.84	0	4	0	41	250.685	1	↓ MOL2 SDF SMILES Flexibase

36756012

Analogs

40764330
1587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (7aR)-2-(4-chlorophenyl)-5,6,7,7…

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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)	2.19	5.86	-9.1	0	4	0	41	250.685	1	↓ MOL2 SDF SMILES Flexibase

36756241

Analogs

28704368

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6R,7aR)-6-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 3-[(6R,7aR)-6-methoxy-1,3-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)	0.94	4.79	-14.11	0	6	0	74	271.276	2	↓ MOL2 SDF SMILES Flexibase

36756242

Analogs

28704368

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6S,7aR)-6-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 3-[(6S,7aR)-6-methoxy-1,3-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)	0.94	4.8	-11.11	0	6	0	74	271.276	2	↓ MOL2 SDF SMILES Flexibase

36756243

Analogs

28704368

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6R,7aS)-6-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 3-[(6R,7aS)-6-methoxy-1,3-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)	0.94	4.7	-10.86	0	6	0	74	271.276	2	↓ MOL2 SDF SMILES Flexibase

36756244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6S,7aS)-6-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 3-[(6S,7aS)-6-methoxy-1,3-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)	0.94	4.79	-14.13	0	6	0	74	271.276	2	↓ MOL2 SDF SMILES Flexibase

36756249

Analogs

28704368

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6R,7aR)-6-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 4-[(6R,7aR)-6-methoxy-1,3-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)	0.96	4.81	-11.96	0	6	0	74	271.276	2	↓ MOL2 SDF SMILES Flexibase

36756250

Analogs

28704368

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6S,7aR)-6-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 4-[(6S,7aR)-6-methoxy-1,3-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)	0.96	4.82	-9.3	0	6	0	74	271.276	2	↓ MOL2 SDF SMILES Flexibase

36756251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6R,7aS)-6-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 4-[(6R,7aS)-6-methoxy-1,3-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)	0.96	4.71	-9.05	0	6	0	74	271.276	2	↓ MOL2 SDF SMILES Flexibase

36756252

Analogs

28704368

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6S,7aS)-6-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzonitrile 4-[(6S,7aS)-6-methoxy-1,3-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)	0.96	4.81	-11.97	0	6	0	74	271.276	2	↓ MOL2 SDF SMILES Flexibase

36756253

Analogs

3125687

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7aS)-6-methoxy-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6S,7aS)-6-methoxy-2-(4-methoxyp…

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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	3.72	-12.28	0	6	0	59	276.292	3	↓ MOL2 SDF SMILES Flexibase

36756254

Analogs

3125687

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7aR)-6-methoxy-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6S,7aR)-6-methoxy-2-(4-methoxyp…

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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	3.63	-9.15	0	6	0	59	276.292	3	↓ MOL2 SDF SMILES Flexibase

36756255

Analogs

3125687

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7aS)-6-methoxy-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6R,7aS)-6-methoxy-2-(4-methoxyp…

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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	3.72	-9.31	0	6	0	59	276.292	3	↓ MOL2 SDF SMILES Flexibase

36756256

Analogs

3125687

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7aR)-6-methoxy-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6R,7aR)-6-methoxy-2-(4-methoxyp…

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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	3.73	-12.34	0	6	0	59	276.292	3	↓ MOL2 SDF SMILES Flexibase

36756257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7aR)-6-methoxy-2-(3-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6R,7aR)-6-methoxy-2-(3-nitrophe…

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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)	1.14	5.13	-16.1	0	8	0	96	291.263	3	↓ MOL2 SDF SMILES Flexibase

36756258

Analogs

36755988
36755987
14967168

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7aR)-6-methoxy-2-(3-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6S,7aR)-6-methoxy-2-(3-nitrophe…

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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)	1.14	5.14	-12.81	0	8	0	96	291.263	3	↓ MOL2 SDF SMILES Flexibase

36756259

Analogs

36755988
36755987
14967168

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7aS)-6-methoxy-2-(3-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6R,7aS)-6-methoxy-2-(3-nitrophe…

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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)	1.14	5.04	-11.07	0	8	0	96	291.263	3	↓ MOL2 SDF SMILES Flexibase

36756260

Analogs

36755988
36755987
14967168

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7aS)-6-methoxy-2-(3-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6S,7aS)-6-methoxy-2-(3-nitrophe…

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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)	1.14	5.13	-16.11	0	8	0	96	291.263	3	↓ MOL2 SDF SMILES Flexibase

36756261

Analogs

3125684

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7aR)-6-methoxy-2-phenyl-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6R,7aR)-6-methoxy-2-phenyl-5,6,…

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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)	1.21	4.41	-12.13	0	5	0	50	246.266	2	↓ MOL2 SDF SMILES Flexibase

36756262

Analogs

3125684

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7aR)-6-methoxy-2-phenyl-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6S,7aR)-6-methoxy-2-phenyl-5,6,…

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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)	1.21	4.42	-9.17	0	5	0	50	246.266	2	↓ MOL2 SDF SMILES Flexibase

36756263

Analogs

3125684

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7aS)-6-methoxy-2-phenyl-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6R,7aS)-6-methoxy-2-phenyl-5,6,…

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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)	1.21	4.32	-8.78	0	5	0	50	246.266	2	↓ MOL2 SDF SMILES Flexibase

36756264

Analogs

3125684

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7aS)-6-methoxy-2-phenyl-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6S,7aS)-6-methoxy-2-phenyl-5,6,…

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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)	1.21	4.41	-12.12	0	5	0	50	246.266	2	↓ MOL2 SDF SMILES Flexibase

36756265

Analogs

28367488
3125685

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7aR)-2-(3-chlorophenyl)-6-methoxy-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6R,7aR)-2-(3-chlorophenyl)-6-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)	1.86	4.92	-12.01	0	5	0	50	280.711	2	↓ MOL2 SDF SMILES Flexibase

36756266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7aR)-2-(3-chlorophenyl)-6-methoxy-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6S,7aR)-2-(3-chlorophenyl)-6-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)	1.86	4.93	-8.92	0	5	0	50	280.711	2	↓ MOL2 SDF SMILES Flexibase

36756267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7aS)-2-(3-chlorophenyl)-6-methoxy-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6R,7aS)-2-(3-chlorophenyl)-6-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)	1.86	4.82	-8.07	0	5	0	50	280.711	2	↓ MOL2 SDF SMILES Flexibase

36756268

Analogs

28367488
3125685

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7aS)-2-(3-chlorophenyl)-6-methoxy-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione (6S,7aS)-2-(3-chlorophenyl)-6-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)	1.86	4.92	-11.99	0	5	0	50	280.711	2	↓ MOL2 SDF SMILES Flexibase

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