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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCC[NH+](C)C)c2nc1 |
| InChI: | InChI=1/C15H23N6O4/c1-20(2)5-3-4-16-13-10-14(18-7-17-13)21(8-19-10)15-12(24)11(23)9(6-22)25-15/h7-9,11-12,15,22-23H,3-6H2,1-2H3,(H,16,17,18)/q-1/p+1/t9-,11+,12+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.8424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.395 g/mol | logS: -1.18505 | SlogP: -2.082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0294253 | Sterimol/B1: 2.44215 | Sterimol/B2: 2.84157 | Sterimol/B3: 4.69923 | |||
| Sterimol/B4: 7.13421 | Sterimol/L: 19.3257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.011 | Positive charged surface: 505.007 | Negative charged surface: 114.004 | Volume: 328.875 | |||
| Hydrophobic surface: 348.165 | Hydrophilic surface: 270.846 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 1 | |||
| 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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