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| SMILES: | O1C(CO)C(O)C(O)C1N1C(NOCc2ccccc2)CC(=NC1=O)NOCc1ccccc1 |
| InChI: | InChI=1/C23H28N4O7/c28-12-17-20(29)21(30)22(34-17)27-19(26-33-14-16-9-5-2-6-10-16)11-18(24-23(27)31)25-32-13-15-7-3-1-4-8-15/h1-10,17,19-22,26,28-30H,11-14H2,(H,24,25,31)/t17-,19-,20+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=126.561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.498 g/mol | logS: -3.08679 | SlogP: 0.9513 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.119283 | Sterimol/B1: 2.54762 | Sterimol/B2: 3.97076 | Sterimol/B3: 5.11189 | |||
| Sterimol/B4: 8.69927 | Sterimol/L: 17.6879 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.133 | Positive charged surface: 461.208 | Negative charged surface: 249.925 | Volume: 432.5 | |||
| Hydrophobic surface: 476.463 | Hydrophilic surface: 234.67 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.