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| SMILES: | Clc1ccc(NC(=O)CC([NH2+]CCC[NH3+])C(=O)[O-])cc1[N+](=O)[O-] |
| InChI: | InChI=1/C13H17ClN4O5/c14-9-3-2-8(6-11(9)18(22)23)17-12(19)7-10(13(20)21)16-5-1-4-15/h2-3,6,10,16H,1,4-5,7,15H2,(H,17,19)(H,20,21)/p+1/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.243 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.763 g/mol | logS: -2.86099 | SlogP: -2.1093 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0294931 | Sterimol/B1: 2.61407 | Sterimol/B2: 3.68992 | Sterimol/B3: 3.72645 | |||
| Sterimol/B4: 7.43321 | Sterimol/L: 17.5996 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.889 | Positive charged surface: 322.292 | Negative charged surface: 266.597 | Volume: 294.375 | |||
| Hydrophobic surface: 304.771 | Hydrophilic surface: 284.118 | |||||
| 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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