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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCC(=O)[O-])c2nc1 |
| InChI: | InChI=1/C13H16N5O6/c19-3-6-9(22)10(23)13(24-6)18-5-17-8-11(14-2-1-7(20)21)15-4-16-12(8)18/h4-6,9-10,13,19,22H,1-3H2,(H,20,21)(H,14,15,16)/q-1/p-1/t6-,9+,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.8429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.292 g/mol | logS: -1.24799 | SlogP: -2.4766 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0399036 | Sterimol/B1: 2.44797 | Sterimol/B2: 2.5307 | Sterimol/B3: 4.76441 | |||
| Sterimol/B4: 6.74 | Sterimol/L: 17.6299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.156 | Positive charged surface: 359.83 | Negative charged surface: 185.326 | Volume: 279.5 | |||
| Hydrophobic surface: 237.722 | Hydrophilic surface: 307.434 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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