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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1n1c2ncnc(NCc3occc3)c2nc1 |
| InChI: | InChI=1/C16H18N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-24H,4-5H2,(H,17,18,19)/q-1/t9-,11+,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.8081 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.349 g/mol | logS: -2.42671 | SlogP: -0.1961 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0820524 | Sterimol/B1: 3.34866 | Sterimol/B2: 3.71588 | Sterimol/B3: 4.70525 | |||
| Sterimol/B4: 6.00628 | Sterimol/L: 17.649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.108 | Positive charged surface: 369.87 | Negative charged surface: 222.239 | Volume: 320.25 | |||
| Hydrophobic surface: 344.782 | Hydrophilic surface: 247.326 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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