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ZINC Item

Suppliers, Protomers, & Similar Substances

41545637

Analogs

41545640

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-2-methyl-N-[(1-methylpyrazo…

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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)	0.30	2.28	-15.15	2	7	0	85	300.318	3	↓ MOL2 SDF SMILES Flexibase

41545640

Analogs

41545637

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-2-methyl-N-[(1-methylpyrazo…

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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)	0.30	3.81	-15.97	2	7	0	85	300.318	3	↓ MOL2 SDF SMILES Flexibase

41545643

Analogs

41545646

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxami (2S)-N-[(1-ethyl-3,5-dimethyl-py…

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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)	1.37	7.49	-14.61	1	7	0	76	356.426	4	↓ MOL2 SDF SMILES Flexibase

41545646

Analogs

41545643

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxami (2R)-N-[(1-ethyl-3,5-dimethyl-py…

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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)	1.37	6.02	-13.55	1	7	0	76	356.426	4	↓ MOL2 SDF SMILES Flexibase

41545720

Analogs

41545723

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1,3-dimethylpyrazol-4-y…

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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)	0.77	6.31	-17.85	1	7	0	76	328.372	3	↓ MOL2 SDF SMILES Flexibase

41545723

Analogs

41545720

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1,3-dimethylpyrazol-4-y…

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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)	0.77	4.9	-16.75	1	7	0	76	328.372	3	↓ MOL2 SDF SMILES Flexibase

41545726

Analogs

41545729
41545732
41545735

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1R)-1-(1,3-dimethylpyra…

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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)	1.08	5.13	-17.41	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41545729

Analogs

41545732
41545735
41545726

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1S)-1-(1,3-dimethylpyra…

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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)	1.08	5.12	-17.07	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41545732

Analogs

41545735
41545726
41545729

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1R)-1-(1,3-dimethylpyra…

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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)	1.08	3.61	-16.29	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41545735

Analogs

41545726
41545729
41545732

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1S)-1-(1,3-dimethylpyra…

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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)	1.08	3.59	-16.06	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41545855

Analogs

41545858

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1-ethylpyrazol-4-yl)met…

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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	4.69	-15.83	2	7	0	85	314.345	4	↓ MOL2 SDF SMILES Flexibase

41545858

Analogs

41545855

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1-ethylpyrazol-4-yl)met…

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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	3.15	-14.99	2	7	0	85	314.345	4	↓ MOL2 SDF SMILES Flexibase

41545861

Analogs

41545864
41545867
41545870

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-2-methyl-N-[(1S)-1-(1-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)	0.86	4.58	-15.42	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase

41545864

Analogs

41545867
41545870
41545861

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-2-methyl-N-[(1R)-1-(1-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)	0.86	4.58	-15.5	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase

41545867

Analogs

41545870
41545861
41545864

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-2-methyl-N-[(1S)-1-(1-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)	0.86	3.06	-14.14	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase

41545870

Analogs

41545861
41545864
41545867

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-2-methyl-N-[(1R)-1-(1-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)	0.86	3.05	-14.6	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase

41546040

Analogs

41546043

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1-ethyl-3-methyl-pyrazo…

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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)	0.90	5.25	-15.22	2	7	0	85	328.372	4	↓ MOL2 SDF SMILES Flexibase

41546043

Analogs

41546040

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1-ethyl-3-methyl-pyrazo…

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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)	0.90	3.72	-14.42	2	7	0	85	328.372	4	↓ MOL2 SDF SMILES Flexibase

41546046

Analogs

41546049

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,2-dimethyl-3-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-2-carboxamide (2S)-N,2-dimethyl-3-oxo-N-[(1,3,…

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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)	0.99	6.63	-18.56	1	7	0	76	342.399	3	↓ MOL2 SDF SMILES Flexibase

41546049

Analogs

41546046

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,2-dimethyl-3-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-2-carboxamide (2R)-N,2-dimethyl-3-oxo-N-[(1,3,…

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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)	0.99	5.16	-17.54	1	7	0	76	342.399	3	↓ MOL2 SDF SMILES Flexibase

41546151

Analogs

41546154

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1,5-dimethylpyrazol-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.52	4.25	-15.98	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase

41546154

Analogs

41546151

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1,5-dimethylpyrazol-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.52	2.72	-15.44	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase

41546157

Analogs

41546160
41546163
41546166

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1R)-1-(1,5-dimethylpyra…

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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)	1.08	5.04	-15.73	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41546160

Analogs

41546163
41546166
41546157

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1S)-1-(1,5-dimethylpyra…

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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)	1.08	5.01	-15.58	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41546163

Analogs

41546166
41546157
41546160

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1R)-1-(1,5-dimethylpyra…

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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)	1.08	3.52	-14.67	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41546166

Analogs

41546157
41546160
41546163

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1S)-1-(1,5-dimethylpyra…

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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)	1.08	3.48	-14.2	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41546175

Analogs

41546178

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1-ethyl-5-methyl-pyrazo…

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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)	0.90	5.1	-15.73	2	7	0	85	328.372	4	↓ MOL2 SDF SMILES Flexibase

41546178

Analogs

41546175

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1-ethyl-5-methyl-pyrazo…

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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)	0.90	3.56	-15.17	2	7	0	85	328.372	4	↓ MOL2 SDF SMILES Flexibase

41546211

Analogs

41546214

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-ethylpyrazol-4-yl)methyl]-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1-ethylpyrazol-4-yl)met…

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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)	0.92	6.85	-15.2	1	7	0	76	328.372	4	↓ MOL2 SDF SMILES Flexibase

41546214

Analogs

41546211

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-ethylpyrazol-4-yl)methyl]-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1-ethylpyrazol-4-yl)met…

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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)	0.92	5.25	-14.07	1	7	0	76	328.372	4	↓ MOL2 SDF SMILES Flexibase

41547262

Analogs

41547265

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-2,6-dimethyl-N-[(1-methylpy…

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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)	0.73	4.5	-15.63	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase

41547265

Analogs

41547262

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Popular Name: (2S)-2,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-2,6-dimethyl-N-[(1-methylpy…

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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)	0.73	2.96	-14.77	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase

41547268

Analogs

41547271

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Popular Name: (2S)-N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-N,2,6-trimethyl-3-oxo-4H-1,4-benzoxazine-2-carbox (2S)-N-[(1-ethyl-3,5-dimethyl-py…

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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	8.16	-14.22	1	7	0	76	370.453	4	↓ MOL2 SDF SMILES Flexibase

41547271

Analogs

41547268

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-N,2,6-trimethyl-3-oxo-4H-1,4-benzoxazine-2-carbox (2R)-N-[(1-ethyl-3,5-dimethyl-py…

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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	6.69	-13.36	1	7	0	76	370.453	4	↓ MOL2 SDF SMILES Flexibase

41547346

Analogs

41547349

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Popular Name: (2S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N,2,6-trimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1,3-dimethylpyrazol-4-y…

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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)	1.19	7.57	-18.09	1	7	0	76	342.399	3	↓ MOL2 SDF SMILES Flexibase

41547349

Analogs

41547346

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N,2,6-trimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1,3-dimethylpyrazol-4-y…

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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)	1.19	5.89	-17.37	1	7	0	76	342.399	3	↓ MOL2 SDF SMILES Flexibase

41547352

Analogs

41547355
41547358
41547361

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1S)-1-(1,3-dimethylpyra…

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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)	1.51	5.85	-16.66	2	7	0	85	342.399	3	↓ MOL2 SDF SMILES Flexibase

41547355

Analogs

41547358
41547361
41547352

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1S)-1-(1,3-dimethylpyra…

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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)	1.51	4.31	-15.8	2	7	0	85	342.399	3	↓ MOL2 SDF SMILES Flexibase

41547358

Analogs

41547361
41547352
41547355

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1R)-1-(1,3-dimethylpyra…

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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)	1.51	5.84	-16.99	2	7	0	85	342.399	3	↓ MOL2 SDF SMILES Flexibase

41547361

Analogs

41547352
41547355
41547358

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1R)-1-(1,3-dimethylpyra…

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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)	1.51	4.3	-16.02	2	7	0	85	342.399	3	↓ MOL2 SDF SMILES Flexibase

41547476

Analogs

41547479

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-ethylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1-ethylpyrazol-4-yl)met…

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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)	1.10	5.35	-15.43	2	7	0	85	328.372	4	↓ MOL2 SDF SMILES Flexibase

41547479

Analogs

41547476

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-ethylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1-ethylpyrazol-4-yl)met…

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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)	1.10	3.82	-14.72	2	7	0	85	328.372	4	↓ MOL2 SDF SMILES Flexibase

41547482

Analogs

41547484
41547487
41547490

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2,6-dimethyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-2,6-dimethyl-N-[(1S)-1-(1-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)	1.29	5.26	-15.02	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41547484

Analogs

41547487
41547490
41547482

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Popular Name: (2S)-2,6-dimethyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-2,6-dimethyl-N-[(1S)-1-(1-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)	1.29	3.73	-13.84	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41547487

Analogs

41547490
41547482
41547484

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2,6-dimethyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-2,6-dimethyl-N-[(1R)-1-(1-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)	1.29	5.25	-15.2	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41547490

Analogs

41547482
41547484
41547487

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2,6-dimethyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-2,6-dimethyl-N-[(1R)-1-(1-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)	1.29	3.72	-14.35	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41547658

Analogs

41547661

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Popular Name: (2R)-N-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[(1-ethyl-3-methyl-pyrazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	5.92	-14.91	2	7	0	85	342.399	4	↓ MOL2 SDF SMILES Flexibase

41547661

Analogs

41547658

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[(1-ethyl-3-methyl-pyrazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	4.37	-14.1	2	7	0	85	342.399	4	↓ MOL2 SDF SMILES Flexibase

41547664

Analogs

41547667

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,2,6-trimethyl-3-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-2-carboxamide (2S)-N,2,6-trimethyl-3-oxo-N-[(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)	1.41	7.25	-15.3	1	7	0	76	356.426	3	↓ MOL2 SDF SMILES Flexibase

41547667

Analogs

41547664

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,2,6-trimethyl-3-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-2-carboxamide (2R)-N,2,6-trimethyl-3-oxo-N-[(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)	1.41	5.75	-13.94	1	7	0	76	356.426	3	↓ MOL2 SDF SMILES Flexibase

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