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| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C([NH3+])C(C)C |
| InChI: | InChI=1/C11H18N4O3/c1-6(2)9(12)10(16)15-8(11(17)18)3-7-4-13-5-14-7/h4-6,8-9H,3,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p+1/t8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=6.6709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 255.298 g/mol | logS: -0.97924 | SlogP: -3.12753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0719329 | Sterimol/B1: 2.89554 | Sterimol/B2: 3.68844 | Sterimol/B3: 4.10463 | |||
| Sterimol/B4: 4.8344 | Sterimol/L: 14.4859 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.438 | Positive charged surface: 376.815 | Negative charged surface: 109.624 | Volume: 243.25 | |||
| Hydrophobic surface: 206.719 | Hydrophilic surface: 279.719 | |||||
| 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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