UCSF

ZINC62942428

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 19 Yes

Popular Name: [1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]triazol-4-yl]methanami [1-[2-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) -0.14 2.83 -88.27 4 6 2 66 266.393 4 ↓
Hi High (pH 8-9.5) -0.14 1.27 -47.85 3 6 1 65 265.385 4 ↓
Lo Low (pH 4.5-6) -0.14 4.75 -182.4 5 6 3 67 267.401 4 ↓

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

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