Molecular Properties | |
SMILES: | O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21 |
MW: | 373.05 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 79.8 |
cLogP: | 3.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-UNI-8d415491-3
0.722
EDJ-MED-611d11e7-11
0.704
ALP-UNI-8d415491-4
0.704
MAT-POS-f9802937-8
0.683
ALP-UNI-3735e77e-4
0.683
MAT-POS-f9802937-9
0.683
MAT-POS-78e1d523-6
0.683
MAT-POS-78e1d523-5
0.683
EDJ-MED-611d11e7-5
0.679
MAT-POS-ec6d90b7-5
0.679
ALP-UNI-8d415491-6
0.679
BEN-DND-f06bfa8e-6
0.675
ALF-EVA-82cf4849-10
0.667
BEN-DND-f06bfa8e-1
0.651
ALF-EVA-82cf4849-6
0.644
ALF-EVA-82cf4849-7
0.636
ALF-EVA-b701bd13-1
0.636
ALF-EVA-b701bd13-2
0.636
EDJ-MED-611d11e7-8
0.629
MAT-POS-96f51285-6
0.629
EDJ-MED-611d11e7-2
0.629
ALP-UNI-8d415491-5
0.629
MAT-POS-ec6d90b7-6
0.629
ALP-UNI-8d415491-1
0.583
EDJ-MED-ee742daa-2
0.565
ALP-UNI-8d415491-2
0.562
ALF-EVA-b701bd13-5
0.556
DAR-DIA-06c53477-2
0.544
DAR-DIA-06c53477-3
0.544
DAR-DIA-06c53477-1
0.544
ALF-EVA-82cf4849-1
0.538
ALP-POS-fe871b40-10
0.533
ALP-UNI-ba800595-2
0.533
ALF-EVA-82cf4849-2
0.521
BEN-DND-02317c5c-5
0.468
MAT-POS-500f4700-2
0.468
ALF-EVA-b701bd13-4
0.467
ALP-POS-477dc5b7-2
0.463
EDJ-MED-92e193ae-2
0.463
EDJ-MED-92e193ae-1
0.463
MIC-UNK-91acba05-5
0.463
ALF-EVA-b701bd13-6
0.454
PET-UNK-b1ef24dc-11
0.433
BEN-DND-d1eb1f41-10
0.431
MAT-POS-86c60949-2
0.431
DAV-ILL-edda7d6f-1
0.423
ALF-EVA-b701bd13-3
0.418
VLA-UNK-8e76d113-2
0.416
BEN-DND-d1eb1f41-3
0.415
PET-UNK-b1ef24dc-12
0.414
VLA-UNK-56836b69-4
0.412
PET-UNK-7f7e354d-2
0.410
ALP-UNI-ba800595-1
0.408
ALF-EVA-82cf4849-5
0.406
PET-UNK-b1ef24dc-9
0.404
MIC-UNK-8758c41d-3
0.404
ALP-POS-fe871b40-16
0.404
VLA-UNK-56836b69-1
0.404
VLA-UNK-8e76d113-1
0.404
ALP-POS-fe871b40-6
0.400
ROB-UNI-611831f5-2
0.400
PET-UNK-b1ef24dc-10
0.400
PET-UNK-e274cad4-9
0.396
DAV-ILL-89eb723b-1
0.394
PET-UNK-e274cad4-4
0.392
DAV-ILL-03f0d021-1
0.390
BEN-DND-34fc7f90-1
0.384
BEN-DND-34fc7f90-7
0.384
BEN-DND-34fc7f90-2
0.376
BEN-DND-34fc7f90-6
0.376
ALP-POS-fe871b40-2
0.375
BEN-DND-34fc7f90-4
0.373
DAR-DIA-0587064e-23
0.372
RAL-THA-05e671eb-2
0.370
ALP-POS-869ac754-1
0.370
RYA-UNI-6d7114fd-1
0.370
PET-UNK-f4e47ebd-6
0.369
JUL-TUD-06b2044f-46
0.369
FRA-DIA-b66f7109-4
0.367
ROB-UNI-6ee2df8c-1
0.366
MIC-UNK-8758c41d-1
0.366
DAR-DIA-0587064e-11
0.366
DAR-DIA-0587064e-18
0.366
EDJ-MED-611d11e7-12
0.365
MAT-POS-ec6d90b7-3
0.365
PET-UNK-f4e47ebd-5
0.365
BEN-DND-34fc7f90-3
0.365
MAT-POS-a5ef2d74-1
0.365
BEN-DND-34fc7f90-5
0.359
DAR-DIA-0587064e-27
0.359
DAR-DIA-0587064e-25
0.359
BEN-DND-02317c5c-7
0.356
DAR-DIA-06c53477-4
0.356
DAR-DIA-06c53477-6
0.356
DAR-DIA-06c53477-5
0.356
DAR-DIA-0587064e-13
0.355
DAR-DIA-0587064e-14
0.355
RAL-THA-05e671eb-21
0.354
BEN-DND-4f474d93-1
0.353
BEN-DND-4f474d93-3
0.353