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| SMILES: | Fc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)C)C1[O-] |
| InChI: | InChI=1/C12H14FN6O4/c1-4(21)16-6-5(2-20)23-11(8(6)22)19-3-15-7-9(14)17-12(13)18-10(7)19/h3,5-6,8,11,20H,2H2,1H3,(H,16,21)(H2,14,17,18)/q-1/t5-,6+,8-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=47.166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.28 g/mol | logS: -2.31339 | SlogP: -1.1634 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0660065 | Sterimol/B1: 2.88344 | Sterimol/B2: 2.9605 | Sterimol/B3: 4.95664 | |||
| Sterimol/B4: 7.04498 | Sterimol/L: 15.3097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.483 | Positive charged surface: 315.356 | Negative charged surface: 201.127 | Volume: 263.875 | |||
| Hydrophobic surface: 251.392 | Hydrophilic surface: 265.091 | |||||
| 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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