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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(OC)(OC)=O |
| InChI: | InChI=1/C12H17N5O7P/c1-21-25(20,22-2)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,3H2,1-2H3,(H2,13,14,15)/q-1/t6-,8+,9+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.2561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.27 g/mol | logS: -1.51214 | SlogP: -1.0913 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589651 | Sterimol/B1: 2.62468 | Sterimol/B2: 3.59401 | Sterimol/B3: 3.66075 | |||
| Sterimol/B4: 7.75122 | Sterimol/L: 16.1563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.427 | Positive charged surface: 403.471 | Negative charged surface: 160.956 | Volume: 301.5 | |||
| Hydrophobic surface: 277.612 | Hydrophilic surface: 286.815 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | Acid groups: 1 | 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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