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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCc3occc3)c2nc1 |
| InChI: | InChI=1/C15H16N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)/q-1/t9-,11-,12+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.9625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.323 g/mol | logS: -2.62925 | SlogP: 0.443 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643393 | Sterimol/B1: 2.18427 | Sterimol/B2: 3.87346 | Sterimol/B3: 4.37711 | |||
| Sterimol/B4: 6.83531 | Sterimol/L: 17.9627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.311 | Positive charged surface: 376.641 | Negative charged surface: 211.67 | Volume: 299.875 | |||
| Hydrophobic surface: 343.804 | Hydrophilic surface: 244.507 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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