| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 27th, 2010 | 21 | Yes |
Popular Name: (4S,5R)-7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (4S,5R)-7-(2-hydroxyethyl)-3-met…
| 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) | -2.18 | -2.68 | -82.74 | 3 | 9 | 0 | 111 | 296.331 | 3 | ↓ |
| Mid Mid (pH 6-8) | -2.18 | -5.31 | -44.5 | 2 | 9 | -1 | 107 | 295.323 | 3 | ↓ |
| Mid Mid (pH 6-8) | -2.18 | -4.23 | -34.53 | 3 | 9 | 0 | 108 | 296.331 | 3 | ↓ |
| Mid Mid (pH 6-8) | -1.81 | 0.67 | -111.48 | 5 | 9 | 2 | 107 | 298.347 | 3 | ↓ |
| Mid Mid (pH 6-8) | -1.81 | -2.79 | -7.22 | 3 | 9 | 0 | 101 | 296.331 | 3 | ↓ |
| Lo Low (pH 4.5-6) | -2.18 | -1.72 | -105.53 | 4 | 9 | 1 | 113 | 297.339 | 3 | ↓ |
| Lo Low (pH 4.5-6) | -1.81 | -0.3 | -54.74 | 4 | 9 | 1 | 105 | 297.339 | 3 | ↓ |
No pre-computed analogs available. Try a structural similarity search.
