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| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C)CCCNC(=[NH2+])N |
| InChI: | InChI=1/C14H20N6O4/c1-9(21)18-12(3-2-8-17-14(15)16)13(22)19-10-4-6-11(7-5-10)20(23)24/h4-7,12H,2-3,8H2,1H3,(H,18,21)(H,19,22)(H4,15,16,17)/p+1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-14.2217 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.36 g/mol | logS: -3.25682 | SlogP: -1.5184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0446295 | Sterimol/B1: 2.09477 | Sterimol/B2: 2.79867 | Sterimol/B3: 4.06632 | |||
| Sterimol/B4: 9.41374 | Sterimol/L: 18.6446 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.254 | Positive charged surface: 382.604 | Negative charged surface: 231.65 | Volume: 311.875 | |||
| Hydrophobic surface: 307.897 | Hydrophilic surface: 306.357 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 3 | |||
| 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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