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| SMILES: | O1C(CO)C([NH2+]CC)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C12H19N3O4/c1-3-13-8-4-10(19-9(8)6-16)15-5-7(2)11(17)14-12(15)18/h5,8-10,13,16H,3-4,6H2,1-2H3,(H,14,17,18)/p+1/t8-,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=4.54262 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 270.309 g/mol | logS: -0.56521 | SlogP: -1.4988 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0633317 | Sterimol/B1: 2.5357 | Sterimol/B2: 3.32196 | Sterimol/B3: 3.76925 | |||
| Sterimol/B4: 6.92556 | Sterimol/L: 14.149 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.47 | Positive charged surface: 341.147 | Negative charged surface: 155.323 | Volume: 254.375 | |||
| Hydrophobic surface: 290.18 | Hydrophilic surface: 206.29 | |||||
| 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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