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| SMILES: | O=C(NC(CC(=O)[O-])CC(=O)[O-])c1ccc(NCc2ccc(cc2)-c2cnc(nc2N)N )cc1 |
| InChI: | InChI=1/C23H24N6O5/c24-21-18(12-27-23(25)29-21)14-3-1-13(2-4-14)11-26-16-7-5-15(6-8-16)22(34)28-17(9-19(30)31)10-20(32)33/h1-8,12,17,26H,9-11H2,(H,28,34)(H,30,31)(H,32,33)(H4,24,25,27,29)/p-2 |
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Potential Energy Epot(MMFF94)=41.8006 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.466 g/mol | logS: -5.05579 | SlogP: -0.4351 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0287436 | Sterimol/B1: 3.32481 | Sterimol/B2: 4.55832 | Sterimol/B3: 5.11872 | |||
| Sterimol/B4: 5.1731 | Sterimol/L: 23.3872 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.173 | Positive charged surface: 457.934 | Negative charged surface: 309.361 | Volume: 420.375 | |||
| Hydrophobic surface: 373.885 | Hydrophilic surface: 395.288 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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