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| SMILES: | OC(=O)C(NCNC(Cc1[nH+]c[nH]c1)C(=O)[O-])Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C13H18N6O4/c20-12(21)10(1-8-3-14-5-16-8)18-7-19-11(13(22)23)2-9-4-15-6-17-9/h3-6,10-11,18-19H,1-2,7H2,(H,14,16)(H,15,17)(H,20,21)(H,22,23)/p+1/t10-,11+ |
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Potential Energy Epot(MMFF94)=21.8214 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.333 g/mol | logS: -0.20629 | SlogP: -3.53546 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.207753 | Sterimol/B1: 2.49317 | Sterimol/B2: 5.19572 | Sterimol/B3: 5.3947 | |||
| Sterimol/B4: 6.61797 | Sterimol/L: 14.2888 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.647 | Positive charged surface: 443.361 | Negative charged surface: 101.286 | Volume: 289.75 | |||
| Hydrophobic surface: 186.959 | Hydrophilic surface: 357.688 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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