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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(Nc2ncccn2)cc1 |
| InChI: | InChI=1/C16H16N4O5/c21-13(22)7-6-12(15(24)25)20-14(23)10-2-4-11(5-3-10)19-16-17-8-1-9-18-16/h1-5,8-9,12H,6-7H2,(H,20,23)(H,21,22)(H,24,25)(H,17,18,19)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.9694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.311 g/mol | logS: -3.2522 | SlogP: -1.4014 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0706034 | Sterimol/B1: 3.23491 | Sterimol/B2: 4.52548 | Sterimol/B3: 4.59395 | |||
| Sterimol/B4: 5.02844 | Sterimol/L: 17.9722 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.215 | Positive charged surface: 323.112 | Negative charged surface: 259.102 | Volume: 300.625 | |||
| Hydrophobic surface: 323.044 | Hydrophilic surface: 259.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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