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| SMILES: | O=C(NC(CCC[NH3+])C(=O)[O-])C(NC(=O)C[NH3+])Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C13H22N6O4/c14-3-1-2-9(13(22)23)19-12(21)10(18-11(20)5-15)4-8-6-16-7-17-8/h6-7,9-10H,1-5,14-15H2,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/p+2/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.1712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.373 g/mol | logS: -0.49157 | SlogP: -5.64523 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104444 | Sterimol/B1: 2.50412 | Sterimol/B2: 3.44469 | Sterimol/B3: 5.2068 | |||
| Sterimol/B4: 7.97633 | Sterimol/L: 14.8064 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.946 | Positive charged surface: 490.829 | Negative charged surface: 91.1174 | Volume: 305.625 | |||
| Hydrophobic surface: 215.398 | Hydrophilic surface: 366.548 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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