UCSF

ZINC67540631

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 11th, 2011 26 Yes

Popular Name: 3-[(3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-7-yl)methyl]pyridin-2-amine 3-[(3-phenethyl-5,6,8,9-tetrahyd…

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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) 1.66 9.28 -13.69 2 6 0 73 348.454 5 ↓
Mid Mid (pH 6-8) 1.66 11.06 -57.34 3 6 1 74 349.462 5 ↓
Mid Mid (pH 6-8) 1.66 9.76 -46.98 3 6 1 74 349.462 5 ↓
Lo Low (pH 4.5-6) 1.66 11.53 -126.62 4 6 2 75 350.47 5 ↓

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Rings

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

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