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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1N1C=CC(=NC1=O)N |
| InChI: | InChI=1/C12H18N4O6/c1-5(18)14-8-10(20)9(19)6(4-17)22-11(8)16-3-2-7(13)15-12(16)21/h2-3,6,8-11,17,19-20H,4H2,1H3,(H,14,18)(H2,13,15,21)/t6-,8+,9+,10+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.5068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.298 g/mol | logS: -0.25234 | SlogP: -2.7634 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.2579 | Sterimol/B1: 2.11212 | Sterimol/B2: 2.34631 | Sterimol/B3: 5.98589 | |||
| Sterimol/B4: 8.67346 | Sterimol/L: 12.8231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.366 | Positive charged surface: 344.357 | Negative charged surface: 163.009 | Volume: 264.875 | |||
| Hydrophobic surface: 224.109 | Hydrophilic surface: 283.257 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.