UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(azetidin-3-yloxy)pyrazine-2-carbonitrile 3-(azetidin-3-yloxy)pyrazine-2-c…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.04 -0.58 -46.39 2 5 1 75 177.187 2 ↓
Hi High (pH 8-9.5) 0.04 -2.28 -9.21 1 5 0 71 176.179 2 ↓

Analogs

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Popular Name: 3-(azetidin-3-yloxy)pyrazine-2-carboxamide 3-(azetidin-3-yloxy)pyrazine-2-c…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.90 -2.83 -42.59 4 6 1 95 195.202 3 ↓
Hi High (pH 8-9.5) -0.90 -4.53 -10.83 3 6 0 90 194.194 3 ↓

Analogs

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Popular Name: 2-(azetidin-3-yloxy)pyrazine hydrochloride 2-(azetidin-3-yloxy)pyrazine hyd…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 -0.91 -39.91 2 4 1 52 152.177 2 ↓
Hi High (pH 8-9.5) 0.60 -2.61 -6.31 1 4 0 47 151.169 2 ↓

Analogs

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Popular Name: 3-(azetidin-3-yloxy)-2,5-dimethyl-pyrazine 3-(azetidin-3-yloxy)-2,5-dimethy…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.49 0.35 -40.61 2 4 1 52 180.231 2 ↓
Hi High (pH 8-9.5) 0.49 -1.35 -6.33 1 4 0 47 179.223 2 ↓

Parameters Provided:

ring.id = 277523
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 = 277523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=277523&filter.purchasability=annotated

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