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| SMILES: | O1C(C(O)CNC(=O)N(N=O)C)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C13H17N8O6/c1-20(19-26)13(25)15-2-5(22)9-7(23)8(24)12(27-9)21-4-18-6-10(14)16-3-17-11(6)21/h3-5,7-9,12,22-23H,2H2,1H3,(H,15,25)(H2,14,16,17)/q-1/t5-,7+,8-,9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.1496 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.329 g/mol | logS: -1.48134 | SlogP: -1.7549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.058067 | Sterimol/B1: 3.92267 | Sterimol/B2: 3.96418 | Sterimol/B3: 4.22502 | |||
| Sterimol/B4: 6.03091 | Sterimol/L: 18.2379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.663 | Positive charged surface: 394.425 | Negative charged surface: 197.238 | Volume: 309.5 | |||
| Hydrophobic surface: 299.355 | Hydrophilic surface: 292.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | 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: 1 | ||||
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