ZINC 12

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ZINC Item

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54420103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3R)-3-methylmorpholin-4-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)	-0.14	0.4	-5.36	2	7	0	94	212.209	1	↓ MOL2 SDF SMILES Flexibase

54420105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3S)-3-methylmorpholin-4-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)	-0.14	0.34	-5.25	2	7	0	94	212.209	1	↓ MOL2 SDF SMILES Flexibase

54420109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2R,5R)-2,5-dimethylmorpholin-4-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)	0.22	1.3	-5.2	2	7	0	94	226.236	1	↓ MOL2 SDF SMILES Flexibase

54420111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2S,5R)-2,5-dimethylmorpholin-4-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)	0.22	1.08	-5.02	2	7	0	94	226.236	1	↓ MOL2 SDF SMILES Flexibase

54420113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2R,5S)-2,5-dimethylmorpholin-4-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)	0.22	1.15	-5.03	2	7	0	94	226.236	1	↓ MOL2 SDF SMILES Flexibase

54420115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2S,5S)-2,5-dimethylmorpholin-4-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)	0.22	1.23	-5.19	2	7	0	94	226.236	1	↓ MOL2 SDF SMILES Flexibase

54420128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-2-ethylmorpholin-4-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)	0.39	1.29	-5.28	2	7	0	94	226.236	2	↓ MOL2 SDF SMILES Flexibase

54420130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2S)-2-ethylmorpholin-4-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)	0.39	1.34	-5.28	2	7	0	94	226.236	2	↓ MOL2 SDF SMILES Flexibase

54420157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2R,5R)-5-ethyl-2-methyl-morpholin-4-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)	0.75	2.26	-5.1	2	7	0	94	240.263	2	↓ MOL2 SDF SMILES Flexibase

54420159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2R,5S)-5-ethyl-2-methyl-morpholin-4-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)	0.75	1.72	-4.76	2	7	0	94	240.263	2	↓ MOL2 SDF SMILES Flexibase

54420162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2S,5R)-5-ethyl-2-methyl-morpholin-4-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)	0.75	1.75	-4.85	2	7	0	94	240.263	2	↓ MOL2 SDF SMILES Flexibase

54420163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(2S,5S)-5-ethyl-2-methyl-morpholin-4-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)	0.75	2.2	-5.08	2	7	0	94	240.263	2	↓ MOL2 SDF SMILES Flexibase

54420228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-(2,2-dimethylmorpholin-4-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)	0.34	1.33	-5.25	2	7	0	94	226.236	1	↓ MOL2 SDF SMILES Flexibase

54420235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3R)-3-ethylmorpholin-4-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)	0.39	1	-5.12	2	7	0	94	226.236	2	↓ MOL2 SDF SMILES Flexibase

54420238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(3S)-3-ethylmorpholin-4-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)	0.39	0.97	-5.04	2	7	0	94	226.236	2	↓ MOL2 SDF SMILES Flexibase

54432330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-(3,3-dimethylmorpholin-4-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)	0.34	1.02	-5.13	2	7	0	94	226.236	1	↓ MOL2 SDF SMILES Flexibase

54432495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(4-amino-1,2,5-oxadiazole-3-carbonyl)morpholine-2-carboxylic (2S)-4-(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)	-1.24	1.14	-46.53	2	9	-1	135	241.183	2	↓ MOL2 SDF SMILES Flexibase

54432497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(4-amino-1,2,5-oxadiazole-3-carbonyl)morpholine-2-carboxylic (2R)-4-(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)	-1.24	1.1	-46.84	2	9	-1	135	241.183	2	↓ MOL2 SDF SMILES Flexibase

54432594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(6R)-2,2,6-trimethylmorpholin-4-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)	0.70	2.06	-5.02	2	7	0	94	240.263	1	↓ MOL2 SDF SMILES Flexibase

54432595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-[(6S)-2,2,6-trimethylmorpholin-4-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)	0.70	2.01	-4.99	2	7	0	94	240.263	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 122777
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 = 122777 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122777&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', {
        "ring.id": "122777"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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