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| SMILES: | P(OC1CC(OC1COP(=O)([O-])[O-])n1c2ncnc(NC)c2nc1)(=O)([O-])[O- ] |
| InChI: | InChI=1/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/p-4/t6-,7+,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.1725 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.199 g/mol | logS: -1.30381 | SlogP: -4.8302 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106341 | Sterimol/B1: 3.55285 | Sterimol/B2: 4.86557 | Sterimol/B3: 4.87402 | |||
| Sterimol/B4: 7.56043 | Sterimol/L: 15.9442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.317 | Positive charged surface: 316.223 | Negative charged surface: 285.094 | Volume: 307 | |||
| Hydrophobic surface: 226.945 | Hydrophilic surface: 374.372 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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