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| SMILES: | O=C1N(CC(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C21H18N4O5/c26-18(11-25-19(27)14-6-2-4-8-16(14)24-21(25)30)23-17(20(28)29)9-12-10-22-15-7-3-1-5-13(12)15/h1-8,10,17,22H,9,11H2,(H,23,26)(H,24,30)(H,28,29)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.2749 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.398 g/mol | logS: -4.11959 | SlogP: 1.96767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101432 | Sterimol/B1: 2.49417 | Sterimol/B2: 3.49686 | Sterimol/B3: 6.01694 | |||
| Sterimol/B4: 9.02937 | Sterimol/L: 15.9167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.351 | Positive charged surface: 361.727 | Negative charged surface: 264.828 | Volume: 358.25 | |||
| Hydrophobic surface: 382.645 | Hydrophilic surface: 246.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
