Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(OC(F)(F)F)CCOc2ccc(Cl)cc21 |
MW: | 422.06 |
Fraction sp3: | 0.2 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 60.45 |
cLogP: | 5.04 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
DAR-DIA-e7614d05-2
1.000
ALP-POS-93b3621f-1
1.000
DAR-DIA-e7614d05-3
1.000
PET-UNK-bcc8fd08-1
0.835
MIC-UNK-ddc6ad53-1
0.767
EDJ-MED-d08626de-1
0.759
EDG-MED-0e5afe9d-3
0.759
PET-UNK-29afea89-2
0.759
EDJ-MED-d08626de-2
0.759
RAL-THA-58fba2bc-2
0.747
EDG-MED-4c68219f-12
0.747
PET-UNK-10c83c8b-1
0.744
MIC-UNK-ddc6ad53-2
0.737
MIC-UNK-ddc6ad53-3
0.734
EDG-MED-4c68219f-6
0.728
PET-UNK-824b5c6a-1
0.725
PET-UNK-824b5c6a-3
0.717
RAL-THA-58fba2bc-4
0.710
ED_-GRI-5b13fbe2-72
0.710
EDG-MED-4c68219f-10
0.710
ED_-GRI-5b13fbe2-40
0.705
ED_-GRI-5b13fbe2-41
0.705
PET-UNK-3bb57da2-3
0.702
PET-UNK-824b5c6a-2
0.702
PET-UNK-acd70dee-1
0.698
PET-UNK-3bb57da2-1
0.695
MIC-UNK-5d22d78d-1
0.695
ED_-GRI-5b13fbe2-42
0.691
ED_-GRI-5b13fbe2-43
0.691
EDG-MED-4c68219f-16
0.688
ED_-GRI-5b13fbe2-68
0.688
MIC-UNK-5d22d78d-4
0.684
ED_-GRI-5b13fbe2-47
0.684
PET-UNK-3bb57da2-2
0.680
PET-UNK-5d7c542f-4
0.680
PET-UNK-acd70dee-5
0.680
EDJ-MED-28ec730d-3
0.680
PET-UNK-0cc03aae-5
0.680
PET-UNK-0cc03aae-1
0.673
PET-UNK-49566573-1
0.673
MIC-UNK-5d22d78d-3
0.673
PET-UNK-d9de6a0b-1
0.673
ED_-GRI-5b13fbe2-30
0.673
ED_-GRI-5b13fbe2-69
0.673
ED_-GRI-5b13fbe2-70
0.673
PET-UNK-4880b143-1
0.673
ED_-GRI-5b13fbe2-71
0.673
MIC-UNK-5d22d78d-2
0.673
ED_-GRI-5b13fbe2-14
0.673
PET-UNK-bcc8fd08-2
0.670
ED_-GRI-5b13fbe2-29
0.670
ED_-GRI-5b13fbe2-48
0.670
PET-UNK-acd70dee-2
0.670
CHO-MSK-5891c1ff-10
0.670
CHO-MSK-5891c1ff-9
0.667
MAR-UCB-6ab2ec87-3
0.667
PET-UNK-e5587e5d-1
0.667
CHO-MSK-5891c1ff-8
0.663
PET-UNK-acd70dee-4
0.660
PET-UNK-5d7c542f-3
0.660
PET-UNK-d9de6a0b-2
0.660
PET-UNK-acd70dee-3
0.660
EDG-MED-971238d3-1
0.656
MAT-POS-9db1e783-1
0.656
EDG-MED-4c68219f-11
0.654
PET-UNK-3bb57da2-4
0.653
EDJ-MED-28ec730d-4
0.653
ED_-GRI-5b13fbe2-53
0.653
ED_-GRI-5b13fbe2-33
0.653
EDG-MED-4c68219f-15
0.653
ED_-GRI-5b13fbe2-59
0.653
PET-UNK-0cc03aae-3
0.653
PET-UNK-0cc03aae-2
0.653
EDG-MED-4c68219f-7
0.650
MIC-UNK-d58dbb53-2
0.647
PET-UNK-49566573-2
0.647
PET-UNK-83d689b6-3
0.647
ED_-GRI-5b13fbe2-34
0.645
CHO-MSK-5891c1ff-11
0.644
CHO-MSK-5891c1ff-2
0.644
PET-UNK-407a74a5-5
0.641
EDJ-MED-28ec730d-5
0.641
PET-UNK-acd70dee-6
0.641
MIC-UNK-d58dbb53-1
0.641
PET-UNK-5d7c542f-5
0.641
ED_-GRI-5b13fbe2-25
0.641
ED_-GRI-5b13fbe2-39
0.641
ED_-GRI-5b13fbe2-57
0.641
EDG-MED-4c68219f-14
0.641
CHO-MSK-5891c1ff-12
0.641
PET-UNK-0cc03aae-4
0.641
ED_-GRI-5b13fbe2-73
0.638
EDJ-MED-e4b030d8-13
0.637
BEN-DND-a7517465-4
0.637
MAT-POS-8e4737f4-1
0.637
DAR-DIA-6a508060-10
0.637
MAT-POS-2905de8c-3
0.637
JOH-UNI-6e27fddc-2
0.636
EDG-MED-4c68219f-8
0.635
CHO-MSK-5891c1ff-3
0.635