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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1[nH+]c[nH]c1)C(=O)NN |
| InChI: | InChI=1/C16H20N6O4/c17-22-15(24)13(6-12-7-18-10-20-12)21-14(23)8-19-16(25)26-9-11-4-2-1-3-5-11/h1-5,7,10,13H,6,8-9,17H2,(H,18,20)(H,19,25)(H,21,23)(H,22,24)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.6796 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.382 g/mol | logS: -2.60101 | SlogP: -0.96123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0781283 | Sterimol/B1: 2.20893 | Sterimol/B2: 5.8596 | Sterimol/B3: 5.92311 | |||
| Sterimol/B4: 5.94652 | Sterimol/L: 17.7446 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.345 | Positive charged surface: 474 | Negative charged surface: 189.345 | Volume: 334 | |||
| Hydrophobic surface: 337.9 | Hydrophilic surface: 325.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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