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| SMILES: | P(OC1C(O)C(OC1CO)n1c2N=CNC(=O)c2nc1)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N4O8P/c15-1-4-7(22-23(18,19)20)6(16)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=9.07229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.192 g/mol | logS: -0.54535 | SlogP: -4.2239 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.080878 | Sterimol/B1: 2.3602 | Sterimol/B2: 3.41316 | Sterimol/B3: 4.15541 | |||
| Sterimol/B4: 6.39194 | Sterimol/L: 14.005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.64 | Positive charged surface: 268.825 | Negative charged surface: 221.816 | Volume: 248.75 | |||
| Hydrophobic surface: 166.137 | Hydrophilic surface: 324.503 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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