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| SMILES: | O=C1N(N=Nc2c1cccc2)C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C15H16N4O6/c1-8(13(22)16-11(15(24)25)6-7-12(20)21)19-14(23)9-4-2-3-5-10(9)17-18-19/h2-5,8,11H,6-7H2,1H3,(H,16,22)(H,20,21)(H,24,25)/p-2/t8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.0793 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.299 g/mol | logS: -2.85077 | SlogP: -1.7056 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0720249 | Sterimol/B1: 2.0474 | Sterimol/B2: 3.12681 | Sterimol/B3: 3.57352 | |||
| Sterimol/B4: 9.39678 | Sterimol/L: 15.731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.702 | Positive charged surface: 263.229 | Negative charged surface: 301.473 | Volume: 295.375 | |||
| Hydrophobic surface: 315.607 | Hydrophilic surface: 249.095 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| 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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