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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1cc([N+](=O)[O-])c(NC)cc1 |
| InChI: | InChI=1/C13H15N3O7/c1-14-8-3-2-7(6-10(8)16(22)23)12(19)15-9(13(20)21)4-5-11(17)18/h2-3,6,9,14H,4-5H2,1H3,(H,15,19)(H,17,18)(H,20,21)/p-2/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.7635 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.261 g/mol | logS: -2.71397 | SlogP: -1.9851 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127485 | Sterimol/B1: 2.46089 | Sterimol/B2: 4.61345 | Sterimol/B3: 5.41718 | |||
| Sterimol/B4: 6.73335 | Sterimol/L: 14.3622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.954 | Positive charged surface: 261.035 | Negative charged surface: 275.919 | Volume: 269.75 | |||
| Hydrophobic surface: 237.898 | Hydrophilic surface: 299.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| 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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