| Formula |
C21H14FN5O2
|
C19H14ClN5O |
C24H17N5O |
C25H19N5O |
| Molecular weight (MW) |
387.37 |
363.80 |
391.42 |
405.45 |
| Num. Heavy atoms (atoms) |
29 |
26 |
30 |
31 |
| Num. aromatic heavy atoms (arom-atoms) |
18 |
17 |
23 |
23 |
| Fraction Csp3
|
0.00 |
0.05 |
0.00 |
0.04 |
| Num. Rotatable bonds (R-bonds) |
4 |
3 |
4 |
4 |
| Num. H-bond acceptors (H-acc) |
7 |
4 |
4 |
4 |
| Num. H-bond donors (H-don) |
2 |
1 |
1 |
1 |
| Molar refractivity (MR) |
111 |
105.5 |
120.96 |
125.92 |
| Topological polar surface area (TPSA) |
98.77 |
71.64 |
71.64 |
71.64 |
|
M log P (solubility) |
2.48 |
2.48 |
2.90 |
3.11 |
|
W log P (solubility) |
4.57 |
3.04 |
3.74 |
4.05 |
|
X log P (solubility) |
4.15 |
4.15 |
4.26 |
4.62 |
| Lipinski filter violations |
0 |
0 |
0 |
0 |
| Ghose filter violations |
0 |
0 |
0 |
0 |
| Veber (GSK) filter violations |
0 |
0 |
0 |
0 |
| Egan (pharmacia) filter violations |
0 |
0 |
0 |
0 |
| Drug-likeness model score |
−0.14 |
0.05 |
−0.05 |
0.31 |
