ZINC 12

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ZINC Item

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12233526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-4-oxo-8-phenyl-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxamide N-cyclohexyl-4-oxo-8-phenyl-6,7-…

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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)	2.53	-0.23	-17.37	1	7	0	80	339.399	3	↓ MOL2 SDF SMILES Flexibase

12233543

Analogs

12233545
12233549
12233551

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-8-phenyl-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxamide N-[(1S,2R)-2-methylcyclohexyl]-4…

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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	1.02	-16.91	1	7	0	80	353.426	3	↓ MOL2 SDF SMILES Flexibase

12233545

Analogs

12233549
12233551
12233543

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-8-phenyl-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxamide N-[(1S,2S)-2-methylcyclohexyl]-4…

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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	0.47	-17.21	1	7	0	80	353.426	3	↓ MOL2 SDF SMILES Flexibase

12233549

Analogs

12233551
12233543
12233545

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-8-phenyl-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxamide N-[(1R,2R)-2-methylcyclohexyl]-4…

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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	0.47	-17.26	1	7	0	80	353.426	3	↓ MOL2 SDF SMILES Flexibase

12233551

Analogs

12233543
12233545
12233549

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-8-phenyl-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxamide N-[(1R,2S)-2-methylcyclohexyl]-4…

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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	1.02	-16.88	1	7	0	80	353.426	3	↓ MOL2 SDF SMILES Flexibase

12233722

Analogs

12233734
12233741
12233744
12233747
12233749

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-4-oxo-8-(p-tolyl)-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxamide N-cyclohexyl-4-oxo-8-(p-tolyl)-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)	2.98	0.09	-17.23	1	7	0	80	353.426	3	↓ MOL2 SDF SMILES Flexibase

12233741

Analogs

12233744
12233747
12233749
12233722

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-8-(p-tolyl)-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxam N-[(1S,2R)-2-methylcyclohexyl]-4…

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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)	3.22	1.35	-16.82	1	7	0	80	367.453	3	↓ MOL2 SDF SMILES Flexibase

12233744

Analogs

12233747
12233749
12233722
12233741

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-8-(p-tolyl)-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxam N-[(1S,2S)-2-methylcyclohexyl]-4…

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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)	3.22	0.8	-17.07	1	7	0	80	367.453	3	↓ MOL2 SDF SMILES Flexibase

12233747

Analogs

12233749
12233722
12233741
12233744

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-8-(p-tolyl)-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxam N-[(1R,2R)-2-methylcyclohexyl]-4…

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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)	3.22	0.8	-17.08	1	7	0	80	367.453	3	↓ MOL2 SDF SMILES Flexibase

12233749

Analogs

12233722
12233741
12233744

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-8-(p-tolyl)-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxam N-[(1R,2S)-2-methylcyclohexyl]-4…

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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)	3.22	1.35	-16.82	1	7	0	80	367.453	3	↓ MOL2 SDF SMILES Flexibase

12233903

Analogs

12233915

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-8-(4-methoxyphenyl)-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxamide N-cyclohexyl-8-(4-methoxyphenyl)…

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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)	2.59	-0.22	-19	1	8	0	89	369.425	4	↓ MOL2 SDF SMILES Flexibase

12233922

Analogs

12233926
12233928
12233932

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-methoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3- 8-(4-methoxyphenyl)-N-[(1R,2S)-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)	2.83	1.03	-18.54	1	8	0	89	383.452	4	↓ MOL2 SDF SMILES Flexibase

12233926

Analogs

12233928
12233932
12233922

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3- 8-(4-methoxyphenyl)-N-[(1S,2S)-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)	2.83	0.48	-18.85	1	8	0	89	383.452	4	↓ MOL2 SDF SMILES Flexibase

12233928

Analogs

12233932
12233922
12233926

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-methoxyphenyl)-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3- 8-(4-methoxyphenyl)-N-[(1R,2R)-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)	2.83	0.48	-18.87	1	8	0	89	383.452	4	↓ MOL2 SDF SMILES Flexibase

12233932

Analogs

12233922
12233926
12233928

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3- 8-(4-methoxyphenyl)-N-[(1S,2R)-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)	2.83	1.03	-18.53	1	8	0	89	383.452	4	↓ MOL2 SDF SMILES Flexibase

12234091

Analogs

12234100

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-8-(4-ethoxyphenyl)-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxamide N-cyclohexyl-8-(4-ethoxyphenyl)-…

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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)	2.96	-0.21	-18.83	1	8	0	89	383.452	5	↓ MOL2 SDF SMILES Flexibase

12234263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-8-(4-fluorophenyl)-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-carboxamide N-cyclohexyl-8-(4-fluorophenyl)-…

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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)	2.69	0.51	-18.27	1	7	0	80	357.389	3	↓ MOL2 SDF SMILES Flexibase

12234276

Analogs

12234278
12234280
12234282

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-fluorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-c 8-(4-fluorophenyl)-N-[(1S,2R)-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)	2.94	1.76	-17.8	1	7	0	80	371.416	3	↓ MOL2 SDF SMILES Flexibase

12234278

Analogs

12234280
12234282
12234276

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-fluorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-c 8-(4-fluorophenyl)-N-[(1S,2S)-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)	2.94	1.21	-18.09	1	7	0	80	371.416	3	↓ MOL2 SDF SMILES Flexibase

12234280

Analogs

12234282
12234276
12234278

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-fluorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-c 8-(4-fluorophenyl)-N-[(1R,2R)-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)	2.94	1.21	-18.12	1	7	0	80	371.416	3	↓ MOL2 SDF SMILES Flexibase

12234282

Analogs

12234276
12234278
12234280

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-fluorophenyl)-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-6,7-dihydroimidazo[2,3-c][1,2,4]triazine-3-c 8-(4-fluorophenyl)-N-[(1R,2S)-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)	2.94	1.76	-17.81	1	7	0	80	371.416	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 97760
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 = 97760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=97760&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": "97760"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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