Molecular Properties | |
SMILES: | O=C(Cc1cc(Cl)cc(CNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12 |
MW: | 475.09 |
Fraction sp3: | 0.24 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 54.02 |
cLogP: | 5.65 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
MIC-UNK-644c43c7-2
0.747
MIC-UNK-644c43c7-3
0.741
RAL-THA-1d44ff04-3
0.722
RAL-THA-1d44ff04-6
0.704
RAL-THA-1d44ff04-9
0.704
PET-UNK-bb7ffe78-1
0.679
MAT-POS-fce787c2-2
0.676
PET-UNK-8c422e11-1
0.659
PET-UNK-bb7ffe78-3
0.654
RAL-THA-2d450e86-14
0.646
MIC-UNK-644c43c7-1
0.636
MIC-UNK-16ccb665-3
0.634
PET-UNK-8c422e11-3
0.631
MIC-UNK-16ccb665-1
0.631
PET-UNK-1e7f2e90-1
0.631
PET-UNK-c5865d42-1
0.628
RAL-THA-2d450e86-15
0.625
MIC-UNK-08fa0751-2
0.624
PET-UNK-bb7ffe78-2
0.624
PET-UNK-8c422e11-2
0.624
PET-UNK-b87f07d0-3
0.615
EDJ-MED-50011917-1
0.614
MIC-UNK-16ccb665-2
0.612
PET-UNK-8c422e11-4
0.609
PET-UNK-b87f07d0-2
0.607
MAT-POS-281d2ee9-1
0.605
ALP-POS-3b848b35-1
0.602
RAL-THA-1d44ff04-4
0.602
MAT-POS-3b92565d-2
0.602
RAL-THA-2d450e86-18
0.602
RAL-THA-2d450e86-17
0.595
MAT-POS-cc05818f-1
0.595
RAL-THA-2d450e86-30
0.590
PET-UNK-372a2f82-1
0.589
PET-UNK-b87f07d0-1
0.589
RAL-THA-1d44ff04-10
0.588
RAL-THA-1d44ff04-13
0.588
VLA-UNK-b9c208fe-2
0.588
DAR-DIA-0587064e-1
0.582
RAL-THA-1d44ff04-5
0.581
RAL-THA-2d450e86-2
0.577
ADA-UCB-6c2cb422-1
0.575
ALP-POS-fab80cf2-1
0.574
RAL-THA-1d44ff04-7
0.573
DAR-DIA-0587064e-7
0.571
PET-UNK-c5865d42-2
0.570
RAL-THA-2d450e86-16
0.570
RAL-THA-1d44ff04-11
0.568
MAT-POS-281d2ee9-2
0.567
RAL-THA-1d44ff04-8
0.567
LON-WEI-9739a092-2
0.562
MAT-POS-281d2ee9-3
0.560
VLA-UNK-9a7dc93f-1
0.560
LON-WEI-9739a092-7
0.559
DAR-DIA-0587064e-2
0.556
DAR-DIA-0587064e-4
0.556
RAL-THA-2d450e86-32
0.556
NAU-LAT-2fed8305-9
0.556
RAL-THA-2d450e86-25
0.554
PET-UNK-dd44aeb6-1
0.554
MAT-POS-9ff17035-3
0.549
PET-UNK-cf04cb02-1
0.548
RAL-THA-2d450e86-6
0.548
RAL-THA-2d450e86-9
0.548
DAR-DIA-0587064e-5
0.543
DAR-DIA-0587064e-3
0.543
DAR-DIA-0587064e-8
0.542
PET-UNK-b87f07d0-4
0.541
RAL-THA-2d450e86-37
0.537
RAL-THA-2d450e86-7
0.537
RAL-THA-2d450e86-36
0.537
MAT-POS-23a8a11a-1
0.537
MAT-POS-9ff17035-1
0.536
RAL-THA-2d450e86-35
0.531
RAL-THA-2d450e86-31
0.529
NAU-LAT-0543f7f2-9
0.526
RAL-THA-2d450e86-1
0.526
LON-WEI-9739a092-1
0.525
RAL-THA-2d450e86-3
0.525
NAU-LAT-2fed8305-5
0.524
RAL-THA-2d450e86-26
0.524
VLA-UNK-b9c208fe-1
0.522
DAR-DIA-0587064e-6
0.521
EDJ-MED-7320d5d2-1
0.521
MAT-POS-3b92565d-3
0.521
ALP-POS-3b848b35-2
0.521
LON-WEI-9739a092-4
0.520
LON-WEI-9739a092-3
0.520
RAL-THA-2d450e86-10
0.518
RAL-THA-2d450e86-27
0.518
RAL-THA-2d450e86-24
0.518
PET-UNK-dd44aeb6-2
0.518
ALP-POS-f13221e1-3
0.518
VLA-UNK-9a7dc93f-2
0.517
LON-WEI-9739a092-9
0.515
MAT-POS-9ff17035-2
0.515
PET-UNK-c9c1e0d8-1
0.512
RAL-THA-2d450e86-13
0.512
MAT-POS-afd4d4fd-3
0.512
RAL-THA-2d450e86-8
0.512