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ZINC Item

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54419922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)pyrrolidine-2-carboxamide (2R)-1-(4-amino-1,2,5-oxadiazole…

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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)	-0.64	-1.79	-13.62	4	8	0	128	225.208	2	↓ MOL2 SDF SMILES Flexibase

54419925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)pyrrolidine-2-carboxamide (2S)-1-(4-amino-1,2,5-oxadiazole…

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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)	-0.64	-0.66	-13.81	4	8	0	128	225.208	2	↓ MOL2 SDF SMILES Flexibase

54420185

Analogs

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Popular Name: (2S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-(4-amino-1,2,5-oxadiazole…

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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)	-1.02	1.51	-14.16	2	8	0	106	253.262	2	↓ MOL2 SDF SMILES Flexibase

54420187

Analogs

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Popular Name: (2R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-(4-amino-1,2,5-oxadiazole…

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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)	-1.02	1.56	-14.11	2	8	0	106	253.262	2	↓ MOL2 SDF SMILES Flexibase

54431051

Analogs

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Popular Name: methyl 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)	-0.07	2.3	-10.71	2	8	0	112	240.219	3	↓ MOL2 SDF SMILES Flexibase

54431052

Analogs

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Popular Name: methyl 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)	-0.07	2.29	-10.71	2	8	0	112	240.219	3	↓ MOL2 SDF SMILES Flexibase

54431663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-2-methylpyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	0.41	2.1	-5.76	2	6	0	85	196.21	1	↓ MOL2 SDF SMILES Flexibase

54431665

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2S)-2-methylpyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	0.41	2.07	-5.75	2	6	0	85	196.21	1	↓ MOL2 SDF SMILES Flexibase

54431666

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-2-ethylpyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	0.95	2.75	-5.68	2	6	0	85	210.237	2	↓ MOL2 SDF SMILES Flexibase

54431668

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2S)-2-ethylpyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	0.95	2.73	-5.74	2	6	0	85	210.237	2	↓ MOL2 SDF SMILES Flexibase

54431788

Analogs

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Popular Name: (2R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)pyrrolidine-2-carboxylic (2R)-1-(4-amino-1,2,5-oxadiazole…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.14	2.2	-48.71	2	8	-1	125	225.184	2	↓ MOL2 SDF SMILES Flexibase

54431790

Analogs

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Popular Name: (2S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)pyrrolidine-2-carboxylic (2S)-1-(4-amino-1,2,5-oxadiazole…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.14	2.4	-48.08	2	8	-1	125	225.184	2	↓ MOL2 SDF SMILES Flexibase

54431794

Analogs

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Popular Name: (2S,4S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-(4-amino-1,2,5-oxadiaz…

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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)	-3.06	-0.98	-48.98	3	9	-1	146	241.183	2	↓ MOL2 SDF SMILES Flexibase

54431795

Analogs

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Popular Name: (2S,4R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-(4-amino-1,2,5-oxadiaz…

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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)	-3.06	-0.98	-49.25	3	9	-1	146	241.183	2	↓ MOL2 SDF SMILES Flexibase

54431798

Analogs

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Popular Name: (2R,4S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-(4-amino-1,2,5-oxadiaz…

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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)	-3.06	-1.18	-49.89	3	9	-1	146	241.183	2	↓ MOL2 SDF SMILES Flexibase

54431799

Analogs

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Popular Name: (2R,4R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-(4-amino-1,2,5-oxadiaz…

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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)	-3.06	-1.18	-49.69	3	9	-1	146	241.183	2	↓ MOL2 SDF SMILES Flexibase

54431895

Analogs

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Popular Name: (2R,4R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-4-methoxy-pyrrolidine-2-carboxylic (2R,4R)-1-(4-amino-1,2,5-oxadiaz…

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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)	-2.44	1.18	-48.54	2	9	-1	135	255.21	3	↓ MOL2 SDF SMILES Flexibase

54431896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-4-methoxy-pyrrolidine-2-carboxylic (2R,4S)-1-(4-amino-1,2,5-oxadiaz…

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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)	-2.44	1.18	-48.81	2	9	-1	135	255.21	3	↓ MOL2 SDF SMILES Flexibase

54431898

Analogs

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Popular Name: (2S,4R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-4-methoxy-pyrrolidine-2-carboxylic (2S,4R)-1-(4-amino-1,2,5-oxadiaz…

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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)	-2.44	1.53	-44.82	2	9	-1	135	255.21	3	↓ MOL2 SDF SMILES Flexibase

54431900

Analogs

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Popular Name: (2S,4S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-4-methoxy-pyrrolidine-2-carboxylic (2S,4S)-1-(4-amino-1,2,5-oxadiaz…

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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)	-2.44	1.38	-47.82	2	9	-1	135	255.21	3	↓ MOL2 SDF SMILES Flexibase

54432079

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3R)-3-methylpyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	0.56	1.91	-5.39	2	6	0	85	196.21	1	↓ MOL2 SDF SMILES Flexibase

54432081

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3S)-3-methylpyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	0.56	1.95	-5.48	2	6	0	85	196.21	1	↓ MOL2 SDF SMILES Flexibase

54432304

Analogs

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Popular Name: 2-[(2R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(4-amino-1,2,5-oxadiaz…

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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)	-0.41	2.6	-44.09	2	8	-1	125	239.211	3	↓ MOL2 SDF SMILES Flexibase

54432305

Analogs

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Popular Name: 2-[(2S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(4-amino-1,2,5-oxadiaz…

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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)	-0.41	2.67	-43.99	2	8	-1	125	239.211	3	↓ MOL2 SDF SMILES Flexibase

54432321

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	-0.56	0.31	-8.17	3	7	0	105	212.209	2	↓ MOL2 SDF SMILES Flexibase

54432323

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	-0.56	0.31	-8.16	3	7	0	105	212.209	2	↓ MOL2 SDF SMILES Flexibase

54432747

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	-0.02	0.14	-7.34	3	7	0	105	240.263	4	↓ MOL2 SDF SMILES Flexibase

54432749

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	-0.02	0.21	-7.25	3	7	0	105	240.263	4	↓ MOL2 SDF SMILES Flexibase

62915944

Analogs

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Popular Name: (3S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(4-amino-1,2,5-oxadiazole…

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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)	-0.33	2.31	-43.18	2	8	-1	125	239.211	2	↓ MOL2 SDF SMILES Flexibase

62915947

Analogs

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Popular Name: (3R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(4-amino-1,2,5-oxadiazole…

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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)	-0.33	2.44	-46.45	2	8	-1	125	239.211	2	↓ MOL2 SDF SMILES Flexibase

62917602

Analogs

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Popular Name: (3S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(4-amino-1,2,5-oxadiazole…

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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)	0.01	2.89	-40.72	2	8	-1	125	253.238	3	↓ MOL2 SDF SMILES Flexibase

62917605

Analogs

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Popular Name: (3R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(4-amino-1,2,5-oxadiazole…

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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)	0.01	2.92	-45.8	2	8	-1	125	253.238	3	↓ MOL2 SDF SMILES Flexibase

62918828

Analogs

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Popular Name: (3S)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(4-amino-1,2,5-oxadiazole…

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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)	0.57	3.65	-40.99	2	8	-1	125	267.265	4	↓ MOL2 SDF SMILES Flexibase

62918831

Analogs

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Popular Name: (3R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(4-amino-1,2,5-oxadiazole…

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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)	0.57	3.69	-46.12	2	8	-1	125	267.265	4	↓ MOL2 SDF SMILES Flexibase

62972377

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	-0.17	2.4	-44.19	3	7	1	90	226.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.17	0.01	-5.21	2	7	0	88	225.252	2	↓ MOL2 SDF SMILES Flexibase

62972378

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	-0.17	2.4	-44.19	3	7	1	90	226.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.17	-0.01	-5.18	2	7	0	88	225.252	2	↓ MOL2 SDF SMILES Flexibase

62972757

Analogs

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Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	0.58	3.44	-41.95	3	7	1	90	254.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	1.26	-4.85	2	7	0	88	253.306	4	↓ MOL2 SDF SMILES Flexibase

62972758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone (4-amino-1,2,5-oxadiazol-3-yl)-[…

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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)	0.58	3.47	-41.94	3	7	1	90	254.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	1.35	-4.91	2	7	0	88	253.306	4	↓ 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 = 122742 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=122742&filter.purchasability=annotated

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<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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