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| SMILES: | O=C([O-])C(NC(=O)NCc1ncccc1)C(CC)C |
| InChI: | InChI=1/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-6-4-5-7-14-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t9-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=13.5267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 264.305 g/mol | logS: -1.76927 | SlogP: 0.3118 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.094065 | Sterimol/B1: 2.28097 | Sterimol/B2: 2.94597 | Sterimol/B3: 4.25348 | |||
| Sterimol/B4: 6.73034 | Sterimol/L: 14.2987 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.459 | Positive charged surface: 327.251 | Negative charged surface: 181.208 | Volume: 259.5 | |||
| Hydrophobic surface: 324.131 | Hydrophilic surface: 184.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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