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| SMILES: | O1C(CO)C(O)(C#C)C([O-])C1N1C=CC(=NC1=O)N |
| InChI: | InChI=1/C11H12N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15,18H,5H2,(H2,12,13,17)/q-1/t6-,8+,9+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.0111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.233 g/mol | logS: -1.06258 | SlogP: -1.82649 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13504 | Sterimol/B1: 2.077 | Sterimol/B2: 3.86692 | Sterimol/B3: 3.87796 | |||
| Sterimol/B4: 6.51045 | Sterimol/L: 13.7839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 447.798 | Positive charged surface: 235.433 | Negative charged surface: 212.365 | Volume: 226.625 | |||
| Hydrophobic surface: 205.533 | Hydrophilic surface: 242.265 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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