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| SMILES: | O1C(CO)C(O)C(O)C1N1c2ncc(nc2C(=O)NC1=O)-c1ccc(cc1)-c1ccccc1 |
| InChI: | InChI=1/C23H20N4O6/c28-11-16-18(29)19(30)22(33-16)27-20-17(21(31)26-23(27)32)25-15(10-24-20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,16,18-19,22,28-30H,11H2,(H,26,31,32)/t16-,18+,19-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=193.353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.435 g/mol | logS: -4.16596 | SlogP: 0.9194 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0216365 | Sterimol/B1: 3.15032 | Sterimol/B2: 3.71038 | Sterimol/B3: 4.98796 | |||
| Sterimol/B4: 6.62346 | Sterimol/L: 19.293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.259 | Positive charged surface: 398.492 | Negative charged surface: 248.357 | Volume: 388.125 | |||
| Hydrophobic surface: 405.841 | Hydrophilic surface: 257.418 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.