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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,18,19,20)/q-1/p-2/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.7893 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.2 g/mol | logS: -0.96482 | SlogP: -3.6635 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0913447 | Sterimol/B1: 3.13675 | Sterimol/B2: 3.78162 | Sterimol/B3: 5.39036 | |||
| Sterimol/B4: 5.53719 | Sterimol/L: 16.0729 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.724 | Positive charged surface: 269.393 | Negative charged surface: 245.331 | Volume: 256.625 | |||
| Hydrophobic surface: 146.2 | Hydrophilic surface: 368.524 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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