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| SMILES: | O1C(CO)C(O)C(OC)C1N1C=CC(=NC1=O)NC(=O)c1ccccc1 |
| InChI: | InChI=1/C17H19N3O6/c1-25-14-13(22)11(9-21)26-16(14)20-8-7-12(19-17(20)24)18-15(23)10-5-3-2-4-6-10/h2-8,11,13-14,16,21-22H,9H2,1H3,(H,18,19,23,24)/t11-,13-,14+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.5552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.354 g/mol | logS: -2.46681 | SlogP: -0.1427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0351479 | Sterimol/B1: 2.13027 | Sterimol/B2: 2.36488 | Sterimol/B3: 4.99624 | |||
| Sterimol/B4: 7.48189 | Sterimol/L: 18.3334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.063 | Positive charged surface: 395.083 | Negative charged surface: 206.98 | Volume: 321.875 | |||
| Hydrophobic surface: 412.625 | Hydrophilic surface: 189.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.