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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C )cc1 |
| InChI: | InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.7076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.431 g/mol | logS: -3.76939 | SlogP: -2.1346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.054269 | Sterimol/B1: 2.52384 | Sterimol/B2: 2.67896 | Sterimol/B3: 6.02488 | |||
| Sterimol/B4: 8.64381 | Sterimol/L: 20.1265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.395 | Positive charged surface: 440.648 | Negative charged surface: 277.747 | Volume: 394.375 | |||
| Hydrophobic surface: 276.913 | Hydrophilic surface: 441.482 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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