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| SMILES: | P(OCC1OC(n2cncc2N)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H13N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12H,2,9H2,(H2,14,15,16)/q-1/p-2/t4-,6+,7+,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=42.1781 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.164 g/mol | logS: 0.51802 | SlogP: -3.6067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0567666 | Sterimol/B1: 2.89395 | Sterimol/B2: 3.01141 | Sterimol/B3: 3.21464 | |||
| Sterimol/B4: 6.10443 | Sterimol/L: 13.9113 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 456.243 | Positive charged surface: 247.468 | Negative charged surface: 208.775 | Volume: 217.875 | |||
| Hydrophobic surface: 195.263 | Hydrophilic surface: 260.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | 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: 0 | ||||
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