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| SMILES: | O1C(CCOC(=O)c2ccccc2)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)NC(=O)C |
| InChI: | InChI=1/C20H21N6O6/c1-10(27)23-20-24-16(21)13-17(25-20)26(9-22-13)18-15(29)14(28)12(32-18)7-8-31-19(30)11-5-3-2-4-6-11/h2-6,9,12,14-15,18,28H,7-8H2,1H3,(H3,21,23,24,25,27)/q-1/t12-,14+,15+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.4242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.424 g/mol | logS: -4.42577 | SlogP: 0.7669 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0582883 | Sterimol/B1: 2.53471 | Sterimol/B2: 5.72345 | Sterimol/B3: 5.75126 | |||
| Sterimol/B4: 6.01157 | Sterimol/L: 21.9995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.361 | Positive charged surface: 465.87 | Negative charged surface: 259.491 | Volume: 387.25 | |||
| Hydrophobic surface: 429.986 | Hydrophilic surface: 295.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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