UCSF

ZINC05408220

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 1st, 2006 31 No

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

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Other Names:

MFCD03235784

MFCD05151166

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) 1.11 11.74 -17.61 3 9 0 130 420.473 4 ↓
Ref Reference (pH 7) 1.11 11.42 -13.79 3 9 0 130 420.473 4 ↓
Hi High (pH 8-9.5) 1.11 12.1 -33.72 2 9 -1 128 419.465 4 ↓
Lo Low (pH 4.5-6) 1.11 11.77 -52.66 4 9 1 132 421.481 4 ↓

Activity (Go SEA)

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