Molecular Properties | |
SMILES: | N#Cc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1 |
MW: | 396.05 |
Fraction sp3: | 0.15 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 77.81 |
cLogP: | 4.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f06bfa8e-6
0.750
BEN-DND-f06bfa8e-1
0.744
ALP-UNI-3735e77e-4
0.718
MAT-POS-f9802937-8
0.718
MAT-POS-f9802937-9
0.718
MAT-POS-78e1d523-6
0.718
MAT-POS-78e1d523-5
0.718
ALF-EVA-82cf4849-6
0.716
ALF-EVA-b701bd13-2
0.708
ALP-UNI-8d415491-3
0.694
EDJ-MED-611d11e7-11
0.640
ALP-UNI-8d415491-4
0.640
EDJ-MED-611d11e7-5
0.637
MAT-POS-ec6d90b7-5
0.637
ALP-UNI-8d415491-6
0.637
ALF-EVA-82cf4849-9
0.636
ALF-EVA-b701bd13-1
0.600
MAT-POS-96f51285-6
0.594
EDJ-MED-611d11e7-8
0.594
EDJ-MED-611d11e7-2
0.594
MAT-POS-ec6d90b7-6
0.594
ALF-EVA-82cf4849-10
0.594
ALP-UNI-8d415491-5
0.594
ALF-EVA-b701bd13-5
0.591
ALF-EVA-82cf4849-1
0.574
ALF-EVA-82cf4849-2
0.573
ALP-UNI-ba800595-2
0.568
ALP-POS-fe871b40-10
0.568
PET-UNK-6314f867-1
0.551
ALP-UNI-8d415491-1
0.549
EDJ-MED-ee742daa-2
0.533
VLA-UNK-8e76d113-2
0.525
DAR-DIA-06c53477-1
0.515
DAR-DIA-06c53477-2
0.515
DAR-DIA-06c53477-3
0.515
ALP-UNI-8d415491-2
0.515
VLA-UNK-8e76d113-1
0.510
ALF-EVA-b701bd13-4
0.505
EDJ-MED-92e193ae-1
0.500
MIC-UNK-91acba05-5
0.500
EDJ-MED-92e193ae-2
0.500
ALP-POS-477dc5b7-2
0.500
ALP-POS-fe871b40-2
0.495
ALF-EVA-b701bd13-6
0.490
ALP-UNI-ba800595-1
0.460
ALF-EVA-82cf4849-5
0.456
MIC-UNK-8758c41d-3
0.455
ALF-EVA-b701bd13-3
0.455
VLA-UNK-56836b69-1
0.455
ALP-POS-fe871b40-16
0.455
ALP-POS-fe871b40-6
0.437
ROB-UNI-611831f5-2
0.437
BEN-DND-02317c5c-5
0.431
MAT-POS-500f4700-2
0.431
MAT-POS-c20a539d-5
0.429
PET-UNK-6314f867-2
0.429
BEN-DND-f06bfa8e-4
0.425
RYA-UNI-6d7114fd-1
0.422
VLA-UNK-56836b69-4
0.422
ALP-POS-869ac754-1
0.422
RAL-THA-05e671eb-2
0.422
DAV-ILL-edda7d6f-1
0.417
DAR-DIA-0587064e-14
0.414
FRA-DIA-b66f7109-4
0.414
RAL-THA-05e671eb-15
0.413
BEN-DND-d1eb1f41-10
0.413
MAT-POS-86c60949-2
0.413
DAR-DIA-0587064e-18
0.412
DAR-DIA-0587064e-11
0.412
RAL-THA-05e671eb-7
0.406
DAR-DIA-6a508060-3
0.406
DAR-DIA-0587064e-23
0.405
MIC-UNK-8758c41d-1
0.404
DAR-DIA-0587064e-13
0.402
PET-UNK-b1ef24dc-11
0.400
BEN-DND-d1eb1f41-3
0.398
PET-UNK-03fd2068-2
0.398
PET-UNK-b1ef24dc-10
0.396
PET-UNK-b1ef24dc-12
0.396
PET-UNK-ab76d8f6-1
0.395
DAR-DIA-0587064e-16
0.395
BEN-DND-c852c98b-1
0.394
PET-UNK-7f7e354d-2
0.393
DAR-DIA-0587064e-25
0.392
DAR-DIA-0587064e-27
0.392
MIC-UNK-8758c41d-2
0.390
PET-UNK-c65ea24c-1
0.388
DAV-ILL-03f0d021-1
0.387
PET-UNK-b1ef24dc-9
0.387
VLA-UNK-9a7dc93f-4
0.385
VLA-UNK-9a7dc93f-3
0.383
RAL-THA-05e671eb-20
0.382
ALP-POS-fe871b40-1
0.382
BEN-DND-a02b439d-14
0.381
BEN-DND-34fc7f90-7
0.381
EDJ-MED-b7309adf-2
0.381
BEN-DND-f06bfa8e-5
0.381
BEN-DND-34fc7f90-1
0.381
PET-UNK-e274cad4-9
0.380
PET-UNK-03fd2068-1
0.380