ZINC 12

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ZINC Item

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69456820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isopropylsulfonylphenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (4-isopropylsulfonylphenyl)-(3-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)	-0.51	5.82	-20.85	0	7	0	85	348.428	3	↓ MOL2 SDF SMILES Flexibase

69461931

Analogs

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Popular Name: 4-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-N-methyl-benzenesulfonamide 4-(3-ethyl-6,8-dihydro-5H-[1,2,4…

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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)	-0.48	3.6	-20.25	1	8	0	97	349.416	4	↓ MOL2 SDF SMILES Flexibase

69461954

Analogs

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Popular Name: [3-methoxy-4-(2-methoxyethoxy)phenyl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)me [3-methoxy-4-(2-methoxyethoxy)ph…

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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	6.27	-18.37	0	8	0	79	346.387	6	↓ MOL2 SDF SMILES Flexibase

69483779

Analogs

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Popular Name: (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[2-(methoxymethyl)phenyl]methanone (3-ethyl-6,8-dihydro-5H-[1,2,4]t…

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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)	0.36	7.34	-14.49	0	6	0	60	300.362	4	↓ MOL2 SDF SMILES Flexibase

69485232

Analogs

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Popular Name: (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(2-methyl-5-methylsulfonyl-phenyl)methan (3-ethyl-6,8-dihydro-5H-[1,2,4]t…

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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)	-0.30	5.62	-20.17	0	7	0	85	348.428	3	↓ MOL2 SDF SMILES Flexibase

69489210

Analogs

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Popular Name: N,4-dimethyl-3-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)benzenesulfonamide N,4-dimethyl-3-(3-methyl-6,8-dih…

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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)	-0.68	3.64	-19.22	1	8	0	97	349.416	3	↓ MOL2 SDF SMILES Flexibase

69518191

Analogs

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Popular Name: 3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-N-methyl-benzenesulfonamide 3-(3-ethyl-6,8-dihydro-5H-[1,2,4…

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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)	-0.50	3.6	-19.44	1	8	0	97	349.416	4	↓ MOL2 SDF SMILES Flexibase

64543331

Analogs

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Popular Name: (3-fluorophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (3-fluorophenyl)-(3-methyl-6,8-d…

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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	6.88	-13.68	0	5	0	51	260.272	1	↓ MOL2 SDF SMILES Flexibase

69561453

Analogs

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Popular Name: (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-ethylsulfonylphenyl)methanone (3-ethyl-6,8-dihydro-5H-[1,2,4]t…

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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)	-0.30	5.85	-21.35	0	7	0	85	348.428	4	↓ MOL2 SDF SMILES Flexibase

69659190

Analogs

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Popular Name: (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[3-(trifluoromethyl)phenyl]methanone (3-ethyl-6,8-dihydro-5H-[1,2,4]t…

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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)	1.32	8.44	-13.5	0	5	0	51	324.306	3	↓ MOL2 SDF SMILES Flexibase

69739270

Analogs

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Popular Name: [4-(dimethylaminomethyl)phenyl]-(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)metha [4-(dimethylaminomethyl)phenyl]-…

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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)	0.74	9.77	-49.73	1	6	1	55	328.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	7.31	-13.14	0	6	0	54	327.432	4	↓ MOL2 SDF SMILES Flexibase

69740914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-2-methyl-benzenesulfonamide 5-(3-ethyl-6,8-dihydro-5H-[1,2,4…

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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)	-0.48	3.1	-19	2	8	0	111	349.416	3	↓ MOL2 SDF SMILES Flexibase

69742275

Analogs

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Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(3-methylsulfonylphenyl)methanone (3-isopropyl-6,8-dihydro-5H-[1,2…

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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	5.42	-20.98	0	7	0	85	348.428	3	↓ MOL2 SDF SMILES Flexibase

69770401

Analogs

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Popular Name: (4-butylphenyl)-(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (4-butylphenyl)-(3-isopropyl-6,8…

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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)	2.80	10.9	-12.82	0	5	0	51	326.444	5	↓ MOL2 SDF SMILES Flexibase

69808107

Analogs

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Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[2-(methoxymethyl)phenyl]methanone (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	0.84	7.78	-14.12	0	6	0	60	314.389	4	↓ MOL2 SDF SMILES Flexibase

69815259

Analogs

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Popular Name: [3-(2-methoxyethoxy)phenyl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone [3-(2-methoxyethoxy)phenyl]-(3-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)	-0.20	6.31	-16.36	0	7	0	69	316.361	5	↓ MOL2 SDF SMILES Flexibase

69898714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-propylphenyl)methanone (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	2.24	10.12	-12.83	0	5	0	51	312.417	4	↓ MOL2 SDF SMILES Flexibase

69921706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methylsulfonylphenyl)methanone (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	-0.20	5.41	-21.67	0	7	0	85	348.428	3	↓ MOL2 SDF SMILES Flexibase

69923560

Analogs

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Popular Name: (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-propylphenyl)methanone (3-ethyl-6,8-dihydro-5H-[1,2,4]t…

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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)	1.76	9.68	-13.22	0	5	0	51	298.39	4	↓ MOL2 SDF SMILES Flexibase

70008267

Analogs

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Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[3-(trifluoromethyl)phenyl]methanone (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	1.81	8.88	-13.11	0	5	0	51	338.333	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 337223
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 = 337223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=337223&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": "337223"        

    });
</script>

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Structural Results Found: (before additional filtering)

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