| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 7th, 2010 | 20 | No |
Popular Name: 3-[[3-[2-(ethylamino)-4-pyridyl]-1H-1,2,4-triazol-5-yl]methyl]-1-methyl-isothiourea 3-[[3-[2-(ethylamino)-4-pyridyl]…
| 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) | 0.65 | 4.29 | -47.1 | 5 | 7 | 1 | 92 | 292.392 | 6 | ↓ |
| Hi High (pH 8-9.5) | 1.15 | 4.6 | -96.43 | 4 | 7 | -1 | 94 | 290.376 | 4 | ↓ |
| Hi High (pH 8-9.5) | 1.15 | 5.19 | -41.28 | 5 | 7 | 0 | 95 | 291.384 | 4 | ↓ |
| Mid Mid (pH 6-8) | 1.11 | 4.75 | -51.32 | 5 | 7 | 0 | 93 | 291.384 | 5 | ↓ |
| Mid Mid (pH 6-8) | 0.65 | 4.23 | -44.56 | 4 | 7 | 0 | 91 | 291.384 | 6 | ↓ |
No pre-computed analogs available. Try a structural similarity search.
