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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCCCCC)c2nc1 |
| InChI: | InChI=1/C16H24N5O4/c1-2-3-4-5-6-17-14-11-15(19-8-18-14)21(9-20-11)16-13(24)12(23)10(7-22)25-16/h8-10,12-13,16,22-23H,2-7H2,1H3,(H,17,18,19)/q-1/t10-,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.3069 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.399 g/mol | logS: -3.18442 | SlogP: 0.9637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0284244 | Sterimol/B1: 3.04089 | Sterimol/B2: 3.81497 | Sterimol/B3: 3.92544 | |||
| Sterimol/B4: 6.13385 | Sterimol/L: 21.3276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.606 | Positive charged surface: 478.842 | Negative charged surface: 158.764 | Volume: 329.875 | |||
| Hydrophobic surface: 397.608 | Hydrophilic surface: 239.998 | |||||
| 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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