ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	1.32	-50.28	1	4	-1	61	164.14	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	-0.67	-8.89	2	4	0	59	165.148	1	↓ MOL2 SDF SMILES Flexibase

40544791

Analogs

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Popular Name: 5-isopropyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-isopropyl-3',6'-dimethyl-1'-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.90	8.76	-9.39	1	5	0	48	373.456	2	↓ MOL2 SDF SMILES Flexibase

40544793

Analogs

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Popular Name: 5-isopropyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-isopropyl-3',6'-dimethyl-1'-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.90	8.89	-9.99	1	5	0	48	373.456	2	↓ MOL2 SDF SMILES Flexibase

40544795

Analogs

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Popular Name: 5-ethyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-ethyl-3',6'-dimethyl-1'-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.30	8.27	-9.6	1	5	0	48	359.429	2	↓ MOL2 SDF SMILES Flexibase

40544797

Analogs

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Popular Name: 5-ethyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-ethyl-3',6'-dimethyl-1'-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.30	8.4	-10.45	1	5	0	48	359.429	2	↓ MOL2 SDF SMILES Flexibase

40544801

Analogs

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Popular Name: 3',5,6,6'-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',5,6,6'-tetramethyl-1'-phenyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.21	8.18	-10.88	1	5	0	48	359.429	1	↓ MOL2 SDF SMILES Flexibase

40544803

Analogs

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Popular Name: 3',5,6,6'-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',5,6,6'-tetramethyl-1'-phenyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.21	8.06	-9.94	1	5	0	48	359.429	1	↓ MOL2 SDF SMILES Flexibase

40545162

Analogs

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Popular Name: 2'-amino-5,6',7-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-5,6',7-trimethyl-3H-spi…

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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)	2.92	2.12	-11.42	3	5	0	80	269.304	0	↓ MOL2 SDF SMILES Flexibase

40545164

Analogs

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Popular Name: 2'-amino-5,6',7-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-5,6',7-trimethyl-3H-spi…

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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)	2.92	2.26	-11.04	3	5	0	80	269.304	0	↓ MOL2 SDF SMILES Flexibase

40545168

Analogs

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Popular Name: 2'-amino-5,6,6'-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-5,6,6'-trimethyl-3H-spi…

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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)	2.92	2.14	-11.16	3	5	0	80	269.304	0	↓ MOL2 SDF SMILES Flexibase

40545170

Analogs

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Popular Name: 2'-amino-5,6,6'-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-5,6,6'-trimethyl-3H-spi…

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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)	2.92	2	-11.61	3	5	0	80	269.304	0	↓ MOL2 SDF SMILES Flexibase

40545172

Analogs

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Popular Name: 2'-amino-5,6'-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-5,6'-dimethyl-3H-spiro[…

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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)	2.54	1.46	-11.27	3	5	0	80	255.277	0	↓ MOL2 SDF SMILES Flexibase

40545174

Analogs

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Popular Name: 2'-amino-5,6'-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-5,6'-dimethyl-3H-spiro[…

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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)	2.54	1.59	-10.9	3	5	0	80	255.277	0	↓ MOL2 SDF SMILES Flexibase

40545176

Analogs

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Popular Name: 2'-amino-5,6',7-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-5,6',7-trimethyl-3H-spi…

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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)	1.87	-1.66	-13.02	5	6	0	100	287.319	1	↓ MOL2 SDF SMILES Flexibase

40545178

Analogs

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Popular Name: 2'-amino-5,6',7-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-5,6',7-trimethyl-3H-spi…

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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)	1.87	-1.52	-15.51	5	6	0	100	287.319	1	↓ MOL2 SDF SMILES Flexibase

40545180

Analogs

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Popular Name: 2'-amino-5-methoxy-6'-methyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-5-methoxy-6'-methyl-3H-…

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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	-3.57	-15.82	5	7	0	109	289.291	2	↓ MOL2 SDF SMILES Flexibase

40545182

Analogs

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Popular Name: 2'-amino-5-methoxy-6'-methyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-5-methoxy-6'-methyl-3H-…

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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	-3.71	-13.93	5	7	0	109	289.291	2	↓ MOL2 SDF SMILES Flexibase

40545184

Analogs

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Popular Name: 2'-amino-6',7-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-6',7-dimethyl-3H-spiro[…

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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)	1.47	-2.16	-15.47	5	6	0	100	273.292	1	↓ MOL2 SDF SMILES Flexibase

40545186

Analogs

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Popular Name: 2'-amino-6',7-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-6',7-dimethyl-3H-spiro[…

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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)	1.47	-2.32	-12.82	5	6	0	100	273.292	1	↓ MOL2 SDF SMILES Flexibase

40545188

Analogs

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Popular Name: 2'-amino-7-bromo-5,6'-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-7-bromo-5,6'-dimethyl-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)	3.28	2.2	-11.03	3	5	0	80	334.173	0	↓ MOL2 SDF SMILES Flexibase

40545190

Analogs

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Popular Name: 2'-amino-7-bromo-5,6'-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-7-bromo-5,6'-dimethyl-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)	3.28	2.07	-11.65	3	5	0	80	334.173	0	↓ MOL2 SDF SMILES Flexibase

40545192

Analogs

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Popular Name: 2'-amino-7-bromo-5-ethyl-6'-methyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-7-bromo-5-ethyl-6'-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)	3.75	2.96	-10.64	3	5	0	80	348.2	1	↓ MOL2 SDF SMILES Flexibase

40545194

Analogs

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Popular Name: 2'-amino-7-bromo-5-ethyl-6'-methyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-7-bromo-5-ethyl-6'-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)	3.75	2.84	-11.43	3	5	0	80	348.2	1	↓ MOL2 SDF SMILES Flexibase

40545198

Analogs

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Popular Name: 2'-amino-6',7-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-6',7-dimethyl-3H-spiro[…

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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)	2.52	1.6	-11.01	3	5	0	80	255.277	0	↓ MOL2 SDF SMILES Flexibase

40545200

Analogs

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Popular Name: 2'-amino-6',7-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-6',7-dimethyl-3H-spiro[…

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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)	2.52	1.47	-11.31	3	5	0	80	255.277	0	↓ MOL2 SDF SMILES Flexibase

40545204

Analogs

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Popular Name: 2'-amino-5,6'-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-5,6'-dimethyl-3H-spiro[…

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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)	1.49	-2.33	-12.82	5	6	0	100	273.292	1	↓ MOL2 SDF SMILES Flexibase

40545206

Analogs

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Popular Name: 2'-amino-5,6'-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-5,6'-dimethyl-3H-spiro[…

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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)	1.49	-2.19	-15.5	5	6	0	100	273.292	1	↓ MOL2 SDF SMILES Flexibase

40545208

Analogs

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Popular Name: 2'-amino-6,6',7-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-6,6',7-trimethyl-3H-spi…

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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)	1.87	-1.63	-15.6	5	6	0	100	287.319	1	↓ MOL2 SDF SMILES Flexibase

40545210

Analogs

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Popular Name: 2'-amino-6,6',7-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-6,6',7-trimethyl-3H-spi…

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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)	1.87	-1.77	-13.05	5	6	0	100	287.319	1	↓ MOL2 SDF SMILES Flexibase

40545220

Analogs

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Popular Name: 2'-amino-7-bromo-5-tert-butyl-6'-methyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-7-bromo-5-tert-butyl-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)	3.48	0.08	-15.27	5	6	0	100	394.269	2	↓ MOL2 SDF SMILES Flexibase

40545222

Analogs

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Popular Name: 2'-amino-7-bromo-5-tert-butyl-6'-methyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-7-bromo-5-tert-butyl-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)	3.48	-0.06	-11.57	5	6	0	100	394.269	2	↓ MOL2 SDF SMILES Flexibase

40545225

Analogs

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Popular Name: 2'-amino-7-bromo-5,6,6'-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-7-bromo-5,6,6'-trimethy…

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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)	3.66	2.66	-11.42	3	5	0	80	348.2	0	↓ MOL2 SDF SMILES Flexibase

40545227

Analogs

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Popular Name: 2'-amino-7-bromo-5,6,6'-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-7-bromo-5,6,6'-trimethy…

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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)	3.66	2.53	-12.06	3	5	0	80	348.2	0	↓ MOL2 SDF SMILES Flexibase

40545229

Analogs

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Popular Name: 2'-amino-5-chloro-6'-methyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-5-chloro-6'-methyl-3H-s…

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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)	2.77	1.43	-9.8	3	5	0	80	275.695	0	↓ MOL2 SDF SMILES Flexibase

40545231

Analogs

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Popular Name: 2'-amino-5-chloro-6'-methyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carbonitrile 2'-amino-5-chloro-6'-methyl-3H-s…

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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)	2.77	1.31	-9.93	3	5	0	80	275.695	0	↓ MOL2 SDF SMILES Flexibase

40545293

Analogs

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Popular Name: 3',6',7-trimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6',7-trimethyl-1'-phenyl-spir…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	7.69	-10.9	1	5	0	48	345.402	1	↓ MOL2 SDF SMILES Flexibase

40545295

Analogs

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Popular Name: 3',6',7-trimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6',7-trimethyl-1'-phenyl-spir…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	7.54	-9.94	1	5	0	48	345.402	1	↓ MOL2 SDF SMILES Flexibase

40545322

Analogs

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Popular Name: 1-(2',6',7-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone 1-(2',6',7-trimethyl-3H-spiro[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)	3.83	5.64	-7.17	1	4	0	48	271.316	1	↓ MOL2 SDF SMILES Flexibase

40545324

Analogs

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Popular Name: 1-(2',6',7-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone 1-(2',6',7-trimethyl-3H-spiro[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)	3.83	5.19	-6.38	1	4	0	48	271.316	1	↓ MOL2 SDF SMILES Flexibase

40545326

Analogs

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Popular Name: 1-(5-tert-butyl-2',6'-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone 1-(5-tert-butyl-2',6'-dimethyl-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)	5.11	7.06	-7.17	1	4	0	48	313.397	2	↓ MOL2 SDF SMILES Flexibase

40545328

Analogs

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Popular Name: 1-(5-tert-butyl-2',6'-dimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone 1-(5-tert-butyl-2',6'-dimethyl-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)	5.11	7.07	-7.77	1	4	0	48	313.397	2	↓ MOL2 SDF SMILES Flexibase

40545350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-amino-5,6,6'-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-5,6,6'-trimethyl-3H-spi…

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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)	1.87	-1.64	-15.96	5	6	0	100	287.319	1	↓ MOL2 SDF SMILES Flexibase

40545352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-amino-5,6,6'-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-5,6,6'-trimethyl-3H-spi…

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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)	1.87	-1.78	-13.03	5	6	0	100	287.319	1	↓ MOL2 SDF SMILES Flexibase

40545356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2',5,6'-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone 1-(2',5,6'-trimethyl-3H-spiro[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)	3.85	5.18	-6.31	1	4	0	48	271.316	1	↓ MOL2 SDF SMILES Flexibase

40545358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2',5,6'-trimethyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-yl)ethanone 1-(2',5,6'-trimethyl-3H-spiro[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)	3.85	5.63	-6.96	1	4	0	48	271.316	1	↓ MOL2 SDF SMILES Flexibase

40545360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-amino-5-tert-butyl-6'-methyl-3H-spiro[1,3-benzoxazole-2,4'-pyran]-3'-carboxamide 2'-amino-5-tert-butyl-6'-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	-0.52	-14.89	5	6	0	100	315.373	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2221
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 = 2221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=2221&filter.purchasability=annotated

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "2221"        

    });
</script>

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