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| SMILES: | P(OCC1OC(n2c3NC=NC(=O)c3nc2)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.2373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.193 g/mol | logS: -0.94966 | SlogP: -3.0039 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0657548 | Sterimol/B1: 2.55068 | Sterimol/B2: 3.53399 | Sterimol/B3: 3.94916 | |||
| Sterimol/B4: 5.5361 | Sterimol/L: 15.4851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 478.236 | Positive charged surface: 248.792 | Negative charged surface: 229.444 | Volume: 246.875 | |||
| Hydrophobic surface: 174.763 | Hydrophilic surface: 303.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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: 1 | ||||
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