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)	-2.64	-3.7	-45.89	4	6	1	96	226.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.64	-4.05	-9.2	3	6	0	94	225.248	3	↓ MOL2 SDF SMILES Flexibase

69975190

Analogs

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Popular Name: (2R)-2-amino-2-[3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]ethanol (2R)-2-amino-2-[3-[(1S,2R,4R)-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)	-2.64	-3.2	-46.52	4	6	1	96	226.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.64	-3.53	-6.31	3	6	0	94	225.248	3	↓ MOL2 SDF SMILES Flexibase

69975192

Analogs

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Popular Name: N-methyl-2-[3-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]ethanamine N-methyl-2-[3-[(1R,4S,5S)-7-oxab…

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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)	0.46	1.52	-49.72	2	5	1	65	224.284	4	↓ MOL2 SDF SMILES Flexibase

69975196

Analogs

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Popular Name: N-methyl-2-[3-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]ethanamine N-methyl-2-[3-[(1R,4S,5R)-7-oxab…

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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)	0.46	1.52	-47.54	2	5	1	65	224.284	4	↓ MOL2 SDF SMILES Flexibase

69975198

Analogs

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Popular Name: 2-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]ethanamine 2-[3-[(1S,2S,4R)-7-oxabicyclo[2.…

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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	-0.32	-54.82	3	5	1	76	210.257	3	↓ MOL2 SDF SMILES Flexibase

69975203

Analogs

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Popular Name: 2-[3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]ethanamine 2-[3-[(1S,2R,4R)-7-oxabicyclo[2.…

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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	0.19	-54.45	3	5	1	76	210.257	3	↓ MOL2 SDF SMILES Flexibase

69975208

Analogs

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Popular Name: 3-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine 3-[3-[(1S,2S,4R)-7-oxabicyclo[2.…

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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)	-0.25	0.46	-53.13	3	5	1	76	224.284	4	↓ MOL2 SDF SMILES Flexibase

69975211

Analogs

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Popular Name: 3-[3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine 3-[3-[(1S,2R,4R)-7-oxabicyclo[2.…

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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)	-0.25	0.98	-51.81	3	5	1	76	224.284	4	↓ MOL2 SDF SMILES Flexibase

69975215

Analogs

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Popular Name: 2-[3-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine 2-[3-[(1R,4S,5S)-7-oxabicyclo[2.…

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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)	0.69	0.03	-47.6	3	5	1	76	224.284	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	-0.22	-9.03	2	5	0	74	223.276	2	↓ MOL2 SDF SMILES Flexibase

69975218

Analogs

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Popular Name: 2-[3-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine 2-[3-[(1R,4S,5R)-7-oxabicyclo[2.…

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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)	0.69	0.04	-45.66	3	5	1	76	224.284	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	-0.22	-5.81	2	5	0	74	223.276	2	↓ MOL2 SDF SMILES Flexibase

69975221

Analogs

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Popular Name: N-[[3-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine N-[[3-[(1R,4S,5S)-7-oxabicyclo[2…

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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)	0.43	1.62	-46.31	2	5	1	65	224.284	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	0.25	-8.45	1	5	0	60	223.276	4	↓ MOL2 SDF SMILES Flexibase

69975223

Analogs

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Popular Name: N-[[3-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine N-[[3-[(1R,4S,5R)-7-oxabicyclo[2…

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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)	0.43	1.62	-44.9	2	5	1	65	224.284	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	0.24	-5.54	1	5	0	60	223.276	4	↓ MOL2 SDF SMILES Flexibase

69975227

Analogs

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Popular Name: 2-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]acetic 2-[3-[(1S,2S,4R)-7-oxabicyclo[2.…

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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)	-0.08	2.2	-47.3	0	6	-1	88	223.208	3	↓ MOL2 SDF SMILES Flexibase

69975230

Analogs

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Popular Name: 2-[3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]acetic 2-[3-[(1S,2R,4R)-7-oxabicyclo[2.…

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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)	-0.08	2.72	-42.73	0	6	-1	88	223.208	3	↓ MOL2 SDF SMILES Flexibase

69975814

Analogs

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Popular Name: 3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4H-1,2,4-oxadiazol-5-one 3-[(1S,2S,4R)-7-oxabicyclo[2.2.1…

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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)	0.16	-1.13	-45.64	0	5	-1	71	181.171	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	1.59	-12.8	1	5	0	68	182.179	1	↓ MOL2 SDF SMILES Flexibase

69975817

Analogs

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Popular Name: 3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4H-1,2,4-oxadiazol-5-one 3-[(1S,2R,4R)-7-oxabicyclo[2.2.1…

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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)	0.16	-0.28	-40	0	5	-1	71	181.171	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	1.31	-9.46	1	5	0	68	182.179	1	↓ MOL2 SDF SMILES Flexibase

69975829

Analogs

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Popular Name: 5-chloro-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole 5-chloro-3-[(1S,2S,4R)-7-oxabicy…

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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)	1.06	1.32	-6.23	0	4	0	48	200.625	1	↓ MOL2 SDF SMILES Flexibase

69975834

Analogs

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Popular Name: 5-chloro-3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole 5-chloro-3-[(1S,2R,4R)-7-oxabicy…

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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)	1.06	1.83	-3.57	0	4	0	48	200.625	1	↓ MOL2 SDF SMILES Flexibase

69976108

Analogs

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Popular Name: 3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-amine 3-[(1S,2S,4R)-7-oxabicyclo[2.2.1…

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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)	-0.13	-1.06	-10.13	2	5	0	74	181.195	1	↓ MOL2 SDF SMILES Flexibase

69976113

Analogs

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Popular Name: 3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-amine 3-[(1S,2R,4R)-7-oxabicyclo[2.2.1…

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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)	-0.13	-0.54	-7.29	2	5	0	74	181.195	1	↓ MOL2 SDF SMILES Flexibase

69976124

Analogs

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Popular Name: N-methyl-3-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-amine N-methyl-3-[(1R,4S,5S)-7-oxabicy…

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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)	0.24	0.19	-10.29	1	5	0	60	195.222	2	↓ MOL2 SDF SMILES Flexibase

69976128

Analogs

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Popular Name: N-methyl-3-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-amine N-methyl-3-[(1R,4S,5R)-7-oxabicy…

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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)	0.24	0.19	-7.04	1	5	0	60	195.222	2	↓ MOL2 SDF SMILES Flexibase

69976134

Analogs

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Popular Name: N-ethyl-3-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-amine N-ethyl-3-[(1R,4S,5S)-7-oxabicyc…

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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)	0.62	1.05	-9.41	1	5	0	60	209.249	3	↓ MOL2 SDF SMILES Flexibase

69976139

Analogs

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Popular Name: N-ethyl-3-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-amine N-ethyl-3-[(1R,4S,5R)-7-oxabicyc…

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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)	0.62	1.04	-6.22	1	5	0	60	209.249	3	↓ MOL2 SDF SMILES Flexibase

69976143

Analogs

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Popular Name: 3-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-N-propyl-1,2,4-oxadiazol-5-amine 3-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.12	1.82	-9.11	1	5	0	60	223.276	4	↓ MOL2 SDF SMILES Flexibase

69976148

Analogs

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Popular Name: 3-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-N-propyl-1,2,4-oxadiazol-5-amine 3-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.12	1.81	-5.92	1	5	0	60	223.276	4	↓ MOL2 SDF SMILES Flexibase

69976152

Analogs

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Popular Name: N-isopropyl-3-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-amine N-isopropyl-3-[(1R,4S,5S)-7-oxab…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	1.87	-9.46	1	5	0	60	223.276	3	↓ MOL2 SDF SMILES Flexibase

69976155

Analogs

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Popular Name: N-isopropyl-3-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-amine N-isopropyl-3-[(1R,4S,5R)-7-oxab…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	1.87	-6.18	1	5	0	60	223.276	3	↓ MOL2 SDF SMILES Flexibase

69976168

Analogs

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Popular Name: [3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]hydrazine [3-[(1S,2S,4R)-7-oxabicyclo[2.2.…

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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)	-0.37	-1.07	-10.6	3	6	0	86	196.21	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	-1.24	-52.51	4	6	1	88	197.218	2	↓ MOL2 SDF SMILES Flexibase

69976172

Analogs

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Popular Name: [3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]hydrazine [3-[(1S,2R,4R)-7-oxabicyclo[2.2.…

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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)	-0.37	-0.54	-7.63	3	6	0	86	196.21	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	-0.73	-53.04	4	6	1	88	197.218	2	↓ MOL2 SDF SMILES Flexibase

69976341

Analogs

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Popular Name: 3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole-5-thiol 3-[(1S,2S,4R)-7-oxabicyclo[2.2.1…

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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)	0.78	1.33	-40.61	0	4	-1	48	197.239	1	↓ MOL2 SDF SMILES Flexibase

69976346

Analogs

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Popular Name: 3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole-5-thiol 3-[(1S,2R,4R)-7-oxabicyclo[2.2.1…

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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)	0.78	1.87	-35.58	0	4	-1	48	197.239	1	↓ MOL2 SDF SMILES Flexibase

69976386

Analogs

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Popular Name: 1-[3-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]propan-2-one 1-[3-[(1R,4S,5S)-7-oxabicyclo[2.…

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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)	0.22	2.14	-16.86	0	5	0	65	222.244	3	↓ MOL2 SDF SMILES Flexibase

69976387

Analogs

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Popular Name: 1-[3-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]propan-2-one 1-[3-[(1R,4S,5R)-7-oxabicyclo[2.…

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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)	0.22	2.13	-13.47	0	5	0	65	222.244	3	↓ MOL2 SDF SMILES Flexibase

69976388

Analogs

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Popular Name: 3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole-5-carbaldehyde 3-[(1S,2S,4R)-7-oxabicyclo[2.2.1…

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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)	0.29	0.84	-12.3	0	5	0	65	194.19	2	↓ MOL2 SDF SMILES Flexibase

69976393

Analogs

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Popular Name: 3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole-5-carbaldehyde 3-[(1S,2R,4R)-7-oxabicyclo[2.2.1…

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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)	0.29	1.35	-9.51	0	5	0	65	194.19	2	↓ MOL2 SDF SMILES Flexibase

69976397

Analogs

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Popular Name: 1-[3-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]ethanone 1-[3-[(1R,4S,5S)-7-oxabicyclo[2.…

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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)	0.40	1.33	-9.61	0	5	0	65	208.217	2	↓ MOL2 SDF SMILES Flexibase

69976398

Analogs

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Popular Name: 1-[3-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1,2,4-oxadiazol-5-yl]ethanone 1-[3-[(1R,4S,5R)-7-oxabicyclo[2.…

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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)	0.40	1.32	-7.43	0	5	0	65	208.217	2	↓ MOL2 SDF SMILES Flexibase

69976401

Analogs

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Popular Name: [3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]methanol [3-[(1S,2S,4R)-7-oxabicyclo[2.2.…

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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)	-0.16	-1.81	-11.9	1	5	0	68	196.206	2	↓ MOL2 SDF SMILES Flexibase

69976406

Analogs

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Popular Name: [3-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]methanol [3-[(1S,2R,4R)-7-oxabicyclo[2.2.…

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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)	-0.16	-1.29	-8.9	1	5	0	68	196.206	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 509036
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 = 509036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=509036&filter.purchasability=annotated

Embed Link to Results

<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', {
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