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| SMILES: | Fc1c2n(cnc2c(nc1)N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C11H12FN4O4/c12-4-1-14-10(13)6-7(4)16(3-15-6)11-9(19)8(18)5(2-17)20-11/h1,3,5,8-9,11,17-18H,2H2,(H2,13,14)/q-1/t5-,8-,9-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.6848 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.239 g/mol | logS: -0.40368 | SlogP: -0.7022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0701466 | Sterimol/B1: 2.47363 | Sterimol/B2: 2.47541 | Sterimol/B3: 4.26484 | |||
| Sterimol/B4: 5.70153 | Sterimol/L: 13.3591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 450.819 | Positive charged surface: 296.131 | Negative charged surface: 154.689 | Volume: 228.25 | |||
| Hydrophobic surface: 216.93 | Hydrophilic surface: 233.889 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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