UCSF

ZINC12285098

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2008 30 No

Popular Name: methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.0~2,7~]dodeca-5,7-dien-3-yl)benzoate methyl 4-(5-amino-4,4,6-tricyano…

Find On: PubMed — Wikipedia — Google

Other Names:

MFCD01835806

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) 2.91 6.23 -12.23 2 7 0 127 399.454 3 ↓
Mid Mid (pH 6-8) 3.00 2.95 -118.15 3 7 2 128 401.47 3 ↓
Lo Low (pH 4.5-6) 2.91 6.04 -55.08 3 7 1 129 400.462 3 ↓

Activity (Go SEA)

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