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| SMILES: | FC1C([O-])C(OC(CO)C1O)N1N=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C10H13FN3O6/c1-3-8(18)12-10(19)14(13-3)9-7(17)5(11)6(16)4(2-15)20-9/h4-7,9,15-16H,2H2,1H3,(H,12,18,19)/q-1/t4-,5+,6+,7-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.0613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.227 g/mol | logS: -0.53969 | SlogP: -1.4507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.253541 | Sterimol/B1: 2.14926 | Sterimol/B2: 3.22768 | Sterimol/B3: 5.50147 | |||
| Sterimol/B4: 6.41972 | Sterimol/L: 12.3151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.181 | Positive charged surface: 258.294 | Negative charged surface: 196.887 | Volume: 229.5 | |||
| Hydrophobic surface: 188.351 | Hydrophilic surface: 266.83 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | ||||
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