ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36635162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]propanamide N-[(4-fluorophenyl)methyl]-N-[(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)	3.57	11.63	-25.02	0	6	0	63	377.423	5	↓ MOL2 SDF SMILES Flexibase

36635163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]propanamide N-[(2-methoxyphenyl)methyl]-N-[(…

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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)	3.42	11.01	-20.7	0	7	0	73	389.459	6	↓ MOL2 SDF SMILES Flexibase

1376762

Analogs

39981337

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]propionamide N-benzyl-N-[(9-methyltetrazolo[1…

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Activity (Go SEA)

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)	3.38	3	-11.47	0	6	0	63	359.433	5	↓ MOL2 SDF SMILES Flexibase

1376763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2,2,2-trifluoro-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]acetamide N-benzyl-2,2,2-trifluoro-N-[(9-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)	3.43	4.41	-10.43	0	6	0	63	399.376	5	↓ MOL2 SDF SMILES Flexibase

1376780

Analogs

39981321
39981482

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorobenzyl)-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]acetamide N-(4-fluorobenzyl)-N-[(9-methylt…

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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)	2.71	3.63	-12.6	0	6	0	63	363.396	4	↓ MOL2 SDF SMILES Flexibase

1376781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorobenzyl)-3,3-dimethyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea 1-(4-fluorobenzyl)-3,3-dimethyl-…

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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)	2.85	10.51	-18.49	0	7	0	67	392.438	4	↓ MOL2 SDF SMILES Flexibase

1376786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorobenzyl)-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]propionamide N-(4-fluorobenzyl)-N-[(9-methylt…

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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)	3.55	3.73	-12.35	0	6	0	63	377.423	5	↓ MOL2 SDF SMILES Flexibase

1376788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trifluoro-N-(4-fluorobenzyl)-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]acetamide 2,2,2-trifluoro-N-(4-fluorobenzy…

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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)	3.59	10.67	-12.39	0	6	0	63	417.366	5	↓ MOL2 SDF SMILES Flexibase

1376789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-p-anisyl-acetamide 2-methoxy-N-[(9-methyltetrazolo[…

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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)	2.55	2.78	-15.06	0	8	0	81	405.458	7	↓ MOL2 SDF SMILES Flexibase

1376832

Analogs

39981342
39981483

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methylbenzyl)-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]acetamide N-(4-methylbenzyl)-N-[(9-methylt…

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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)	2.99	3.25	-20.86	0	6	0	63	359.433	4	↓ MOL2 SDF SMILES Flexibase

1376836

Analogs

39981337
39981347

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methylbenzyl)-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]propionamide N-(4-methylbenzyl)-N-[(9-methylt…

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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	3.33	-11.61	0	6	0	63	373.46	5	↓ MOL2 SDF SMILES Flexibase

1376837

Analogs

39981316
39981321
39981338

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-(4-methylbenzyl)-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]acetamide 2-methoxy-N-(4-methylbenzyl)-N-[…

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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)	2.94	3.08	-13.52	0	7	0	72	389.459	6	↓ MOL2 SDF SMILES Flexibase

1376867

Analogs

39981349

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-o-anisyl-acetamide N-[(9-methyltetrazolo[1,5-a]quin…

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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)	2.55	3.33	-25.91	0	7	0	72	375.432	5	↓ MOL2 SDF SMILES Flexibase

1376870

Analogs

39981341

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-o-anisyl-propionamide N-[(9-methyltetrazolo[1,5-a]quin…

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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)	3.39	3.39	-25.69	0	7	0	72	389.459	6	↓ MOL2 SDF SMILES Flexibase

1376911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]acetamide N-benzyl-N-[(7-methyltetrazolo[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)	2.57	3	-24.82	0	6	0	63	345.406	4	↓ MOL2 SDF SMILES Flexibase

1376912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-3,3-dimethyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea 1-benzyl-3,3-dimethyl-1-[(7-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)	2.71	11.05	-19.86	0	7	0	67	374.448	4	↓ MOL2 SDF SMILES Flexibase

1376919

Analogs

39981337

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]propionamide N-benzyl-N-[(7-methyltetrazolo[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)	3.41	3.14	-11.09	0	6	0	63	359.433	5	↓ MOL2 SDF SMILES Flexibase

1376920

Analogs

39981321
39981338

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-methoxy-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]acetamide N-benzyl-2-methoxy-N-[(7-methylt…

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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)	2.51	2.9	-13.01	0	7	0	72	375.432	6	↓ MOL2 SDF SMILES Flexibase

1376921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2,2,2-trifluoro-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]acetamide N-benzyl-2,2,2-trifluoro-N-[(7-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.45	4.57	-10.25	0	6	0	63	399.376	5	↓ MOL2 SDF SMILES Flexibase

1376959

Analogs

4878824
39981353
39981481

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-p-anisyl-acetamide N-[(7-methyltetrazolo[1,5-a]quin…

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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)	2.63	3.07	-27.23	0	7	0	72	375.432	5	↓ MOL2 SDF SMILES Flexibase

1376966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-p-anisyl-acetamide 2-methoxy-N-[(7-methyltetrazolo[…

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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)	2.57	2.98	-28.47	0	8	0	81	405.458	7	↓ MOL2 SDF SMILES Flexibase

1377027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1-dimethyl-3-(4-methylbenzyl)-3-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea 1,1-dimethyl-3-(4-methylbenzyl)-…

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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)	3.16	2.84	-23.04	0	7	0	66	388.475	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100957
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 = 100957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100957&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": "100957"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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