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| SMILES: | P1(OC2C(OC(n3c4N=CNC(=O)c4nc3)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.8381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.185 g/mol | logS: -1.17039 | SlogP: -2.5463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0798845 | Sterimol/B1: 2.48377 | Sterimol/B2: 3.29413 | Sterimol/B3: 4.4115 | |||
| Sterimol/B4: 5.60387 | Sterimol/L: 14.3505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 467.405 | Positive charged surface: 269.943 | Negative charged surface: 197.462 | Volume: 238.875 | |||
| Hydrophobic surface: 177.968 | Hydrophilic surface: 289.437 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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: 1 | ||||
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