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| SMILES: | Fc1nc(NC)c2ncn(c2n1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C11H13FN5O4/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-19H,2H2,1H3,(H,13,15,16)/q-1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.2771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.254 g/mol | logS: -2.0065 | SlogP: -0.8477 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0686567 | Sterimol/B1: 3.41816 | Sterimol/B2: 3.43409 | Sterimol/B3: 3.44856 | |||
| Sterimol/B4: 5.33215 | Sterimol/L: 14.5416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 481.148 | Positive charged surface: 324.408 | Negative charged surface: 156.74 | Volume: 240.75 | |||
| Hydrophobic surface: 258.543 | Hydrophilic surface: 222.605 | |||||
| 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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