UCSF

ZINC02520981

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 29 No

Popular Name: 2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 2-amino-4-(2,5-dimethoxyphenyl)-…

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Other Names:

MFCD03235786

MFCD03933965

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) 0.68 10.89 -21.2 3 9 0 130 392.419 4 ↓
Ref Reference (pH 7) 0.68 8.84 -15.77 3 9 0 130 392.419 4 ↓
Mid Mid (pH 6-8) 0.68 10.67 -37.44 2 9 -1 128 391.411 4 ↓
Lo Low (pH 4.5-6) 0.68 10.58 -57.57 4 9 1 132 393.427 4 ↓

Activity (Go SEA)

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