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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)\N=C\N(C)C |
| InChI: | InChI=1/C13H17N6O5/c1-18(2)4-15-13-16-10-7(11(23)17-13)14-5-19(10)12-9(22)8(21)6(3-20)24-12/h4-6,8-9,12,20-21H,3H2,1-2H3,(H,16,17,23)/q-1/b15-4+/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=26.9974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.316 g/mol | logS: -0.90356 | SlogP: -1.6509 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0830905 | Sterimol/B1: 3.49057 | Sterimol/B2: 3.9451 | Sterimol/B3: 5.09416 | |||
| Sterimol/B4: 7.67186 | Sterimol/L: 14.6456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.92 | Positive charged surface: 415.199 | Negative charged surface: 151.721 | Volume: 287.5 | |||
| Hydrophobic surface: 320.487 | Hydrophilic surface: 246.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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