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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(c2nc1)CC(=O)c1ccccc1)N |
| InChI: | InChI=1/C18H18N5O5/c19-18-21-10(6-11(25)9-4-2-1-3-5-9)13-16(22-18)23(8-20-13)17-15(27)14(26)12(7-24)28-17/h1-5,8,12,14-15,17,24,26H,6-7H2,(H2,19,21,22)/q-1/t12-,14+,15+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=56.4063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.372 g/mol | logS: -3.61188 | SlogP: -0.02093 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0721092 | Sterimol/B1: 2.19628 | Sterimol/B2: 4.1132 | Sterimol/B3: 4.49719 | |||
| Sterimol/B4: 8.38132 | Sterimol/L: 17.9143 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.393 | Positive charged surface: 400.688 | Negative charged surface: 228.705 | Volume: 338.5 | |||
| Hydrophobic surface: 369.272 | Hydrophilic surface: 260.121 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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