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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(C(C(=O)[O-])(C)C)C(=O)[O-])c 2nc1 |
| InChI: | InChI=1/C16H20N5O8/c1-16(2,15(27)28)10(14(25)26)20-11-7-12(18-4-17-11)21(5-19-7)13-9(24)8(23)6(3-22)29-13/h4-6,8-10,13,22-23H,3H2,1-2H3,(H,25,26)(H,27,28)(H,17,18,20)/q-1/p-2/t6-,8+,9+,10-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=119.295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.347 g/mol | logS: -1.90782 | SlogP: -3.722 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0677911 | Sterimol/B1: 4.15131 | Sterimol/B2: 4.23591 | Sterimol/B3: 4.42343 | |||
| Sterimol/B4: 4.98547 | Sterimol/L: 17.5285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.065 | Positive charged surface: 359.453 | Negative charged surface: 252.612 | Volume: 338.25 | |||
| Hydrophobic surface: 260.104 | Hydrophilic surface: 351.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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