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| SMILES: | O=C1N(C(C(=O)NC(CC(=O)[O-])C(=O)[O-])C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C15H15N3O7/c1-7(12(21)16-10(14(23)24)6-11(19)20)18-13(22)8-4-2-3-5-9(8)17-15(18)25/h2-5,7,10H,6H2,1H3,(H,16,21)(H,17,25)(H,19,20)(H,23,24)/p-2/t7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.7737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.283 g/mol | logS: -2.72619 | SlogP: -2.5625 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905233 | Sterimol/B1: 2.19427 | Sterimol/B2: 2.56251 | Sterimol/B3: 6.04281 | |||
| Sterimol/B4: 6.92492 | Sterimol/L: 15.3282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.83 | Positive charged surface: 260.081 | Negative charged surface: 293.749 | Volume: 290.75 | |||
| Hydrophobic surface: 254.795 | Hydrophilic surface: 299.035 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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