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| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C([NH3+])CC(C)C |
| InChI: | InChI=1/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=-9.95641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 269.325 g/mol | logS: -1.80791 | SlogP: -2.73743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0571071 | Sterimol/B1: 2.2362 | Sterimol/B2: 3.28868 | Sterimol/B3: 4.37314 | |||
| Sterimol/B4: 4.85354 | Sterimol/L: 16.6219 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.856 | Positive charged surface: 402.153 | Negative charged surface: 104.703 | Volume: 258 | |||
| Hydrophobic surface: 236.704 | Hydrophilic surface: 270.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 3 | |||
| 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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