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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)NC(=O)c1ccccc1 |
| InChI: | InChI=1/C17H17N5O6/c23-6-9-11(24)12(25)16(28-9)22-7-18-10-13(22)19-17(21-15(10)27)20-14(26)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,23-25H,6H2,(H2,19,20,21,26,27)/t9-,11+,12+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.352 g/mol | logS: -2.71488 | SlogP: -1.249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0467529 | Sterimol/B1: 3.283 | Sterimol/B2: 3.73517 | Sterimol/B3: 4.27119 | |||
| Sterimol/B4: 9.04341 | Sterimol/L: 17.4387 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.533 | Positive charged surface: 399.198 | Negative charged surface: 211.336 | Volume: 327.625 | |||
| Hydrophobic surface: 339.035 | Hydrophilic surface: 271.498 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.