UCSF

ZINC62940889

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 20 Yes

Popular Name: 2-[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-1,2,4-oxadiazol-3-yl 2-[5-[[(9aR)-1,3,4,5,7,8,9,9a-oc…

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Download: MOL2 SDF SMILES Flexibase

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) 0.58 2.13 -87.54 4 6 2 74 281.404 3 ↓
Hi High (pH 8-9.5) 0.58 2.53 -103.34 4 6 2 74 281.404 3 ↓
Hi High (pH 8-9.5) 0.58 2.26 -39.33 3 6 1 73 280.396 3 ↓
Lo Low (pH 4.5-6) 0.58 4.09 -189.35 5 6 3 75 282.412 3 ↓

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Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.