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| SMILES: | FC(F)(F)C1(OC(n2c3ncnc(N)c3nc2)C(O)C1[O-])CO |
| InChI: | InChI=1/C11H11F3N5O4/c12-11(13,14)10(1-20)6(22)5(21)9(23-10)19-3-18-4-7(15)16-2-17-8(4)19/h2-3,5-6,9,20-21H,1H2,(H2,15,16,17)/q-1/t5-,6+,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.183 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.234 g/mol | logS: -2.11719 | SlogP: -0.0939 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111385 | Sterimol/B1: 2.55319 | Sterimol/B2: 3.19758 | Sterimol/B3: 4.1578 | |||
| Sterimol/B4: 5.8662 | Sterimol/L: 13.8154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 465.669 | Positive charged surface: 275.141 | Negative charged surface: 190.528 | Volume: 247.25 | |||
| Hydrophobic surface: 135.305 | Hydrophilic surface: 330.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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