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| SMILES: | FC1=CN(C2OC(CO)C(O)C2[O-])C(=O)N=C1NO |
| InChI: | InChI=1/C9H11FN3O6/c10-3-1-13(9(17)11-7(3)12-18)8-6(16)5(15)4(2-14)19-8/h1,4-6,8,14-15,18H,2H2,(H,11,12,17)/q-1/t4-,5+,6+,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.6887 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.2 g/mol | logS: -0.33656 | SlogP: -1.4037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112943 | Sterimol/B1: 2.71479 | Sterimol/B2: 3.39321 | Sterimol/B3: 4.05879 | |||
| Sterimol/B4: 5.38763 | Sterimol/L: 13.5106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 428.478 | Positive charged surface: 230.654 | Negative charged surface: 197.824 | Volume: 210.25 | |||
| Hydrophobic surface: 170.273 | Hydrophilic surface: 258.205 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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