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| SMILES: | Fc1nc2c(n1C1OC(CO)C(O)C1[O-])N=C(NC2=O)N |
| InChI: | InChI=1/C10H11FN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-18H,1H2,(H3,12,14,15,20)/q-1/t2-,4-,5+,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=26.7983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.226 g/mol | logS: -1.6339 | SlogP: -2.143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116949 | Sterimol/B1: 3.1818 | Sterimol/B2: 3.5333 | Sterimol/B3: 4.70533 | |||
| Sterimol/B4: 5.00019 | Sterimol/L: 13.2235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.569 | Positive charged surface: 275.684 | Negative charged surface: 182.885 | Volume: 229.375 | |||
| Hydrophobic surface: 133.091 | Hydrophilic surface: 325.478 | |||||
| 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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