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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3CCCC3O)c2nc1 |
| InChI: | InChI=1/C15H20N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-23H,1-4H2,(H,16,17,19)/q-1/t7-,8-,9+,11+,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.3512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.355 g/mol | logS: -1.66139 | SlogP: -0.7032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0599753 | Sterimol/B1: 2.2871 | Sterimol/B2: 3.07203 | Sterimol/B3: 5.61611 | |||
| Sterimol/B4: 5.87725 | Sterimol/L: 17.3336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.907 | Positive charged surface: 428.457 | Negative charged surface: 156.45 | Volume: 304.875 | |||
| Hydrophobic surface: 321.796 | Hydrophilic surface: 263.111 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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