Molecular Properties | |
SMILES: | O=C1CC(c2cc(Cl)cc(OCCC(F)(F)F)c2)C(c2c[nH]c(=O)[nH]c2=O)CN1c1cncc2ccccc12 |
MW: | 558.13 |
Fraction sp3: | 0.26 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 108.15 |
cLogP: | 4.9 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
PET-UNK-c9c1e0d8-3
DAR-DIA-f6ee7aeb-5
0.846
DAR-DIA-f6ee7aeb-2
0.723
DAR-DIA-f6ee7aeb-6
0.676
DAR-DIA-f6ee7aeb-3
0.605
DAR-DIA-d6e5861b-3
0.504
DAR-DIA-d6e5861b-1
0.406
DAR-DIA-d6e5861b-4
0.397
DAR-DIA-0587064e-1
0.379
DAR-DIA-d6e5861b-7
0.365
ALP-POS-ce760d3f-8
0.353
BEN-DND-d1eb1f41-15
0.352
PET-UNK-c9c1e0d8-4
0.350
EDG-MED-5d232de5-8
0.350
EDG-MED-5d232de5-7
0.350
GIA-UNK-80c9bc96-1
0.350
DAR-DIA-0f7b7cd9-10
0.345
PET-UNK-c9c1e0d8-3
0.344
VLA-UNK-5d8210f0-1
0.343
ALP-POS-e0fe77e5-1
0.339
ALP-UNI-3735e77e-1
0.339
VLA-UNK-db5e3064-1
0.339
PET-UNK-431b3bfb-1
0.339
PET-UNK-689df078-2
0.339
ALP-UNI-58319883-2
0.339
VLA-UNK-e334495f-1
0.338
VLA-UNK-61877630-7
0.338
VLA-UNK-3bd6fc51-1
0.336
PET-UNK-7b413b46-7
0.333
PET-UNK-7b413b46-3
0.333
BEN-DND-d1eb1f41-7
0.333
DAR-DIA-6be260fc-2
0.333
MAT-POS-24589f88-14
0.333
ALP-UNI-58319883-1
0.331
JUL-TUD-06b2044f-112
0.331
ALP-UNI-dbb9503d-1
0.331
PET-UNK-7b413b46-2
0.331
VLA-UCB-1dbca3b4-6
0.331
PET-UNK-7b413b46-6
0.331
ALP-POS-ecbed2ba-21
0.329
ALP-POS-ecbed2ba-10
0.329
BRU-THA-ae0174a8-1
0.329
ALP-POS-df536be7-4
0.328
DAR-DIA-0f7b7cd9-5
0.328
MAT-POS-8695a11f-3
0.328
MAT-POS-d8472c4f-1
0.328
MAT-POS-8695a11f-1
0.328
DAR-DIA-0f7b7cd9-7
0.328
ALP-POS-ecbed2ba-9
0.326
JAG-UCB-f37eaa14-6
0.326
MIC-UNK-9582b2c5-1
0.326
PET-UNK-7b413b46-4
0.325
PET-UNK-7b413b46-8
0.325
VLA-UNK-61877630-10
0.324
EDJ-MED-5cd3920d-6
0.324
ALP-POS-ecbed2ba-18
0.324
MAT-POS-a9372f04-1
0.323
VLA-UNK-e334495f-3
0.322
EDJ-MED-6b23330e-6
0.322
VLA-UNK-61877630-9
0.322
VLA-UNK-5d8210f0-2
0.321
JAG-UCB-f37eaa14-9
0.321
BEN-DND-d1eb1f41-9
0.320
PET-UNK-7b413b46-5
0.320
PET-UNK-7b413b46-1
0.320
VLA-UNK-db5e3064-2
0.320
EDJ-MED-28b38b9b-3
0.319
DAR-DIA-0587064e-11
0.319
EDJ-MED-59d5ca70-2
0.317
ALP-POS-ecbed2ba-19
0.317
VLA-UNK-f2612802-1
0.317
PET-UNK-7be94445-1
0.317
VLA-UNK-5d8210f0-3
0.317
EDJ-MED-40e596c8-1
0.317
DAR-DIA-0587064e-10
0.317
JAG-UCB-f37eaa14-5
0.317
MAT-POS-5369c344-2
0.317
DAR-DIA-6be260fc-4
0.316
EDJ-MED-5cd3920d-5
0.315
VLA-UNK-f2612802-3
0.315
EDJ-MED-6b23330e-4
0.315
EDJ-MED-40e596c8-2
0.315
PET-UNK-689df078-3
0.315
VLA-UNK-5d8210f0-4
0.314
ALP-POS-c3a90b22-6
0.314
EDJ-MED-8bb691af-4
0.314
LUO-POS-868e8996-12
0.314
LUO-POS-868e8996-11
0.314
MAT-POS-c7726e07-5
0.314
MAT-POS-c7726e07-6
0.314
MAT-POS-983b399a-1
0.313
ALP-POS-477dc5b7-4
0.313
DAR-DIA-6be260fc-3
0.313
DAR-DIA-0f7b7cd9-9
0.313
EDJ-MED-159244ea-1
0.313
DAR-DIA-5d6f1b43-12
0.312
BEN-DND-d1eb1f41-8
0.312
EDJ-MED-28b38b9b-2
0.312
MIC-UNK-d854bf4c-3
0.311
PET-UNK-7be94445-2
0.311
DAR-DIA-d6e5861b-2
0.310