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| SMILES: | O=C(Nc1cc([N+](=O)[O-])ccc1C)CC([NH2+]CCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C14H20N4O5/c1-9-3-4-10(18(22)23)7-11(9)17-13(19)8-12(14(20)21)16-6-2-5-15/h3-4,7,12,16H,2,5-6,8,15H2,1H3,(H,17,19)(H,20,21)/p+1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.0613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.345 g/mol | logS: -2.28717 | SlogP: -2.45428 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0487871 | Sterimol/B1: 2.36065 | Sterimol/B2: 3.7587 | Sterimol/B3: 4.92393 | |||
| Sterimol/B4: 8.06566 | Sterimol/L: 14.9722 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.128 | Positive charged surface: 354.241 | Negative charged surface: 227.887 | Volume: 296.125 | |||
| Hydrophobic surface: 309.397 | Hydrophilic surface: 272.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| 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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