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| SMILES: | FCCNC(=O)C1OC(n2c3ncnc(N)c3nc2)C([O-])C1O |
| InChI: | InChI=1/C12H14FN6O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20H,1-2H2,(H,15,22)(H2,14,16,17)/q-1/t6-,7+,8-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.0743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.28 g/mol | logS: -1.733 | SlogP: -1.3529 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0505747 | Sterimol/B1: 2.29626 | Sterimol/B2: 3.83284 | Sterimol/B3: 4.29379 | |||
| Sterimol/B4: 5.39974 | Sterimol/L: 16.1001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.123 | Positive charged surface: 348.926 | Negative charged surface: 168.197 | Volume: 264.75 | |||
| Hydrophobic surface: 212.276 | Hydrophilic surface: 304.847 | |||||
| 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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