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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)NC(=O)c2c2c1ncnc2N |
| InChI: | InChI=1/C13H13N6O6/c14-8-4-5-10(17-13(24)18-11(5)23)19(9(4)16-2-15-8)12-7(22)6(21)3(1-20)25-12/h2-3,6-7,12,20-21H,1H2,(H2,14,15,16)(H2,17,18,23,24)/q-1/t3-,6+,7+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=3.43043 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.283 g/mol | logS: -2.24124 | SlogP: -1.566 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0381595 | Sterimol/B1: 2.47249 | Sterimol/B2: 2.87682 | Sterimol/B3: 3.18833 | |||
| Sterimol/B4: 9.54957 | Sterimol/L: 13.2528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.87 | Positive charged surface: 323.492 | Negative charged surface: 174.344 | Volume: 270.375 | |||
| Hydrophobic surface: 168.844 | Hydrophilic surface: 335.026 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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