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| SMILES: | IC1=CN(C2OC(COP(=O)([O-])[O-])C(O)C2O)C(=O)NC1=O |
| InChI: | InChI=1/C9H12IN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-2/t4-,5+,6-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=14.9855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.062 g/mol | logS: -1.67609 | SlogP: -3.8547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0911738 | Sterimol/B1: 3.8491 | Sterimol/B2: 3.85496 | Sterimol/B3: 5.01144 | |||
| Sterimol/B4: 6.25695 | Sterimol/L: 14.6854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.038 | Positive charged surface: 190.026 | Negative charged surface: 330.013 | Volume: 262.5 | |||
| Hydrophobic surface: 198.915 | Hydrophilic surface: 321.123 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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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