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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCc3ccc([N+](=O)[O-])cc3)c2nc1 |
| InChI: | InChI=1/C17H17N6O6/c24-6-11-13(25)14(26)17(29-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(4-2-9)23(27)28/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H,18,19,20)/q-1/t11-,13+,14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.8212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.359 g/mol | logS: -3.66791 | SlogP: 0.7582 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553441 | Sterimol/B1: 2.70071 | Sterimol/B2: 4.60214 | Sterimol/B3: 5.53851 | |||
| Sterimol/B4: 5.57357 | Sterimol/L: 18.8954 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.244 | Positive charged surface: 378.152 | Negative charged surface: 260.092 | Volume: 336.75 | |||
| Hydrophobic surface: 328.292 | Hydrophilic surface: 309.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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