ZINC 12

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ZINC Item

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20236154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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)	2.06	9.7	-23.78	1	8	0	107	421.384	5	↓ MOL2 SDF SMILES Flexibase

20236159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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	10.15	-23.54	1	8	0	107	437.839	5	↓ MOL2 SDF SMILES Flexibase

20236568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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)	2.73	10.58	-20.05	1	7	0	98	387.395	4	↓ MOL2 SDF SMILES Flexibase

20236571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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)	2.75	10.6	-19.86	1	7	0	98	387.395	4	↓ MOL2 SDF SMILES Flexibase

20236588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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)	1.95	9.12	-21.96	1	9	0	116	433.42	6	↓ MOL2 SDF SMILES Flexibase

20236591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	10.3	-22.6	1	8	0	107	417.421	5	↓ MOL2 SDF SMILES Flexibase

20236594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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)	2.34	10.31	-22.33	1	8	0	107	417.421	5	↓ MOL2 SDF SMILES Flexibase

20236597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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	8.92	-27.73	1	9	0	116	433.42	6	↓ MOL2 SDF SMILES Flexibase

20236600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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)	1.95	8.94	-25.47	1	9	0	116	433.42	6	↓ MOL2 SDF SMILES Flexibase

20236603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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)	2.18	10.03	-27.08	1	8	0	107	437.839	5	↓ MOL2 SDF SMILES Flexibase

20236606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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)	1.67	9.67	-29.6	1	8	0	107	421.384	5	↓ MOL2 SDF SMILES Flexibase

20236609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(7-imino-2-methyl-5-oxo-…

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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	8.86	-27.34	1	10	0	125	463.446	7	↓ MOL2 SDF SMILES Flexibase

20236612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	2.27	10.54	-22.63	1	8	0	107	417.421	6	↓ MOL2 SDF SMILES Flexibase

20236615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	2.69	11.22	-22.55	1	8	0	107	431.448	6	↓ MOL2 SDF SMILES Flexibase

20236619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	2.72	11.22	-22.35	1	8	0	107	431.448	6	↓ MOL2 SDF SMILES Flexibase

20236622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	2.30	9.84	-23.89	1	9	0	116	447.447	7	↓ MOL2 SDF SMILES Flexibase

20236625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	2.33	9.86	-22.48	1	9	0	116	447.447	7	↓ MOL2 SDF SMILES Flexibase

20236628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	2.43	10.61	-20.54	1	8	0	107	435.411	6	↓ MOL2 SDF SMILES Flexibase

20236631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	2.95	11.07	-20.34	1	8	0	107	451.866	6	↓ MOL2 SDF SMILES Flexibase

20236639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	2.56	10.94	-23.3	1	8	0	107	451.866	6	↓ MOL2 SDF SMILES Flexibase

20236642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	2.04	10.57	-25.45	1	8	0	107	435.411	6	↓ MOL2 SDF SMILES Flexibase

20236645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(7-imino-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)	1.92	9.76	-23.86	1	10	0	125	477.473	8	↓ MOL2 SDF SMILES Flexibase

20236649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-pheny [2-chloro-4-[(Z)-(7-imino-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)	2.70	10.11	-24.24	1	8	0	107	437.839	5	↓ MOL2 SDF SMILES Flexibase

20236652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-pheny [2-chloro-4-[(Z)-(7-imino-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)	3.14	10.79	-25.89	1	8	0	107	451.866	5	↓ MOL2 SDF SMILES Flexibase

20236655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-pheny [2-chloro-4-[(Z)-(7-imino-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)	2.73	9.41	-25.55	1	9	0	116	467.865	6	↓ MOL2 SDF SMILES Flexibase

20236658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-pheny [2-chloro-4-[(Z)-(7-imino-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)	2.86	10.18	-22.19	1	8	0	107	455.829	5	↓ MOL2 SDF SMILES Flexibase

20236667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-pheny [2-chloro-4-[(Z)-(7-imino-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)	2.47	10.15	-26.99	1	8	0	107	455.829	5	↓ MOL2 SDF SMILES Flexibase

20236670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-pheny [2-chloro-4-[(Z)-(7-imino-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)	2.34	9.34	-25.54	1	10	0	125	497.891	7	↓ MOL2 SDF SMILES Flexibase

20236673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-phenyl [2-bromo-4-[(Z)-(7-imino-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	10.89	-26.06	1	8	0	107	496.317	5	↓ MOL2 SDF SMILES Flexibase

20236676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-phenyl [2-bromo-4-[(Z)-(7-imino-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	10.9	-25.73	1	8	0	107	496.317	5	↓ MOL2 SDF SMILES Flexibase

20236679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-phenyl [2-bromo-4-[(Z)-(7-imino-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	10.29	-22.08	1	8	0	107	500.28	5	↓ MOL2 SDF SMILES Flexibase

20236688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxy-phenyl [2-bromo-4-[(Z)-(7-imino-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	10.26	-26.81	1	8	0	107	500.28	5	↓ MOL2 SDF SMILES Flexibase

20236691

Analogs

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Popular Name: [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-6-ethoxy-4-[(Z)-(7-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)	3.07	11.03	-23.97	1	8	0	107	451.866	6	↓ MOL2 SDF SMILES Flexibase

20236694

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Popular Name: [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-6-ethoxy-4-[(Z)-(7-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)	3.52	11.7	-23.7	1	8	0	107	465.893	6	↓ MOL2 SDF SMILES Flexibase

20236697

Analogs

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Popular Name: [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-6-ethoxy-4-[(Z)-(7-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)	3.10	10.33	-25.25	1	9	0	116	481.892	7	↓ MOL2 SDF SMILES Flexibase

20236700

Analogs

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Popular Name: [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-6-ethoxy-4-[(Z)-(7-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)	3.13	10.35	-23.71	1	9	0	116	481.892	7	↓ MOL2 SDF SMILES Flexibase

20236703

Analogs

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Popular Name: [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-6-ethoxy-4-[(Z)-(7-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)	3.23	11.1	-21.81	1	8	0	107	469.856	6	↓ MOL2 SDF SMILES Flexibase

20236706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-bromo-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-bromo-6-ethoxy-4-[(Z)-(7-imin…

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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)	3.20	11.14	-23.79	1	8	0	107	496.317	6	↓ MOL2 SDF SMILES Flexibase

20236715

Analogs

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Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-4-[(Z)-(7-imino-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)	3.33	11.08	-19.3	1	7	0	98	421.84	4	↓ MOL2 SDF SMILES Flexibase

20236718

Analogs

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Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-4-[(Z)-(7-imino-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)	3.36	11.09	-19.1	1	7	0	98	421.84	4	↓ MOL2 SDF SMILES Flexibase

20236721

Analogs

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Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-4-[(Z)-(7-imino-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)	2.94	9.72	-26.89	1	8	0	107	437.839	5	↓ MOL2 SDF SMILES Flexibase

20236724

Analogs

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Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-4-[(Z)-(7-imino-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)	2.96	9.72	-24.73	1	8	0	107	437.839	5	↓ MOL2 SDF SMILES Flexibase

20236727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-4-[(Z)-(7-imino-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)	3.07	10.48	-23.19	1	7	0	98	425.803	4	↓ MOL2 SDF SMILES Flexibase

20236736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-4-[(Z)-(7-imino-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)	2.68	10.44	-28.56	1	7	0	98	425.803	4	↓ MOL2 SDF SMILES Flexibase

20236739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-chloro-4-[(Z)-(7-imino-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)	2.56	9.63	-26.72	1	9	0	116	467.865	6	↓ MOL2 SDF SMILES Flexibase

20236742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-bromo-4-[(Z)-(7-imino-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	10.51	-24.69	1	7	0	98	452.264	4	↓ MOL2 SDF SMILES Flexibase

20236746

Analogs

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Popular Name: [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-bromo-4-[(Z)-(7-imino-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	9.82	-26.65	1	8	0	107	482.29	5	↓ MOL2 SDF SMILES Flexibase

20236752

Analogs

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Popular Name: [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-bromo-4-[(Z)-(7-imino-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	10.54	-28.34	1	7	0	98	470.254	4	↓ MOL2 SDF SMILES Flexibase

20236755

Analogs

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Popular Name: [2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-isoxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] [2-bromo-4-[(Z)-(7-imino-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	9.73	-26.44	1	9	0	116	512.316	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 67815 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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