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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)=58.0884 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: 0.150202 | Sterimol/B1: 2.37995 | Sterimol/B2: 3.6028 | Sterimol/B3: 4.23118 | |||
| Sterimol/B4: 8.67489 | Sterimol/L: 12.7849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.453 | Positive charged surface: 351.129 | Negative charged surface: 170.324 | Volume: 267 | |||
| Hydrophobic surface: 225.032 | Hydrophilic surface: 296.421 | |||||
| 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.