UCSF

ZINC22721013

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 19th, 2008 31 Yes

Popular Name: N-(5-chloro-2-methyl-phenyl)-2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-y N-(5-chloro-2-methyl-phenyl)-2-[…

Find On: PubMed — Wikipedia — Google

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) 3.95 10.77 -20.75 3 8 0 108 454.943 5 ↓
Ref Reference (pH 7) 4.86 10.25 -46.41 1 8 -1 108 453.935 6 ↓
Hi High (pH 8-9.5) 3.95 10.61 -49.75 2 8 -1 106 453.935 5 ↓
Lo Low (pH 4.5-6) 3.95 10.77 -34.82 3 8 0 108 454.943 5 ↓

Activity (Go SEA)

Rings

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

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