| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 19th, 2011 | 19 | Yes |
Popular Name: 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridine-3-carboxamidine 2-[(9aR)-1,3,4,5,7,8,9,9a-octahy…
| 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) | 0.03 | 6.12 | -81.79 | 5 | 5 | 2 | 72 | 261.373 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.03 | 5.5 | -6.8 | 3 | 5 | 0 | 69 | 259.357 | 2 | ↓ |
| Mid Mid (pH 6-8) | 0.03 | 7.07 | -28.89 | 4 | 5 | 1 | 70 | 260.365 | 2 | ↓ |
No pre-computed analogs available. Try a structural similarity search.
![2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/22747.gif)
![2-(2-pyridyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/312572.gif)