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| SMILES: | O=C(NCC(=O)NCC(=O)[O-])C(NC(=O)C)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H20N4O5/c1-10(22)21-14(17(26)20-8-15(23)19-9-16(24)25)6-11-7-18-13-5-3-2-4-12(11)13/h2-5,7,14,18H,6,8-9H2,1H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.7172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.362 g/mol | logS: -2.49117 | SlogP: -1.80263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0456568 | Sterimol/B1: 2.40645 | Sterimol/B2: 2.49694 | Sterimol/B3: 3.84116 | |||
| Sterimol/B4: 10.9046 | Sterimol/L: 16.8973 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.92 | Positive charged surface: 362.07 | Negative charged surface: 256.46 | Volume: 329.375 | |||
| Hydrophobic surface: 360.063 | Hydrophilic surface: 261.857 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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