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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(NCCc3ccccc3)c2nc1)N |
| InChI: | InChI=1/C18H21N6O4/c19-18-22-15(20-7-6-10-4-2-1-3-5-10)12-16(23-18)24(9-21-12)17-14(27)13(26)11(8-25)28-17/h1-5,9,11,13-14,17,25-26H,6-8H2,(H3,19,20,22,23)/q-1/t11-,13+,14+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.0589 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.404 g/mol | logS: -3.26177 | SlogP: 0.20827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0448649 | Sterimol/B1: 3.84618 | Sterimol/B2: 3.88419 | Sterimol/B3: 4.27273 | |||
| Sterimol/B4: 5.5117 | Sterimol/L: 20.5322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.367 | Positive charged surface: 447.948 | Negative charged surface: 212.419 | Volume: 348.25 | |||
| Hydrophobic surface: 398.862 | Hydrophilic surface: 261.505 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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