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| SMILES: | O1C(N2C=CC(=O)NC2=O)C([NH+]2CCCC2)CC1CO |
| InChI: | InChI=1/C13H19N3O4/c17-8-9-7-10(15-4-1-2-5-15)12(20-9)16-6-3-11(18)14-13(16)19/h3,6,9-10,12,17H,1-2,4-5,7-8H2,(H,14,18,19)/p+1/t9-,10+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.0815 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.32 g/mol | logS: -0.90438 | SlogP: -1.7935 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190782 | Sterimol/B1: 2.38154 | Sterimol/B2: 2.76224 | Sterimol/B3: 4.45065 | |||
| Sterimol/B4: 8.495 | Sterimol/L: 12.8735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.654 | Positive charged surface: 352.223 | Negative charged surface: 138.43 | Volume: 260.125 | |||
| Hydrophobic surface: 310.332 | Hydrophilic surface: 180.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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