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| SMILES: | O1C2C(OC(OC2)c2ccccc2)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C17H16N5O4/c18-14-11-15(20-7-19-14)22(8-21-11)16-12(23)13-10(25-16)6-24-17(26-13)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16-17H,6H2,(H2,18,19,20)/q-1/t10-,12-,13+,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.7142 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.346 g/mol | logS: -3.52203 | SlogP: 1.4102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.054411 | Sterimol/B1: 3.2667 | Sterimol/B2: 3.80282 | Sterimol/B3: 3.96306 | |||
| Sterimol/B4: 5.49215 | Sterimol/L: 18.8372 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.799 | Positive charged surface: 374.867 | Negative charged surface: 198.932 | Volume: 311.75 | |||
| Hydrophobic surface: 355.859 | Hydrophilic surface: 217.94 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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