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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(Nc2nc(ncc2)N)cc1 |
| InChI: | InChI=1/C16H17N5O5/c17-16-18-8-7-12(21-16)19-10-3-1-9(2-4-10)14(24)20-11(15(25)26)5-6-13(22)23/h1-4,7-8,11H,5-6H2,(H,20,24)(H,22,23)(H,25,26)(H3,17,18,19,21)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.1915 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.326 g/mol | logS: -3.28434 | SlogP: -1.8192 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0955848 | Sterimol/B1: 2.37623 | Sterimol/B2: 3.77129 | Sterimol/B3: 6.11269 | |||
| Sterimol/B4: 7.72623 | Sterimol/L: 16.235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.606 | Positive charged surface: 335.442 | Negative charged surface: 268.164 | Volume: 312.75 | |||
| Hydrophobic surface: 263.61 | Hydrophilic surface: 339.996 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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