UCSF

ZINC69847591

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2011 25 No

Popular Name: N,N-bis(cyanomethyl)-3-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]propanamide N,N-bis(cyanomethyl)-3-[(3R)-3-[…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) -0.37 9.23 -64.94 1 8 1 103 344.443 7 ↓
Hi High (pH 8-9.5) -0.37 7 -23.61 0 8 0 102 343.435 7 ↓
Lo Low (pH 4.5-6) -0.37 9.66 -107.54 2 8 2 104 345.451 7 ↓

Activity (Go SEA)

Rings

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

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