Molecular Properties | |
SMILES: | O=C(Nc1cncc2cnccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21 |
MW: | 372.05 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 66.91 |
cLogP: | 3.76 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-3ccb8ef6-1
BEN-DND-34fc7f90-6
0.728
BEN-DND-a02b439d-14
0.725
BEN-DND-34fc7f90-5
0.679
BEN-DND-34fc7f90-1
0.643
BEN-DND-a02b439d-10
0.629
BEN-DND-34fc7f90-4
0.602
ALP-UNI-8d415491-3
0.557
VLA-UNK-56836b69-4
0.533
BEN-DND-f2e727cd-5
0.511
MAT-POS-3ccb8ef6-2
0.511
MAT-POS-d8472c4f-5
0.511
MAT-POS-3ccb8ef6-1
0.511
JUL-TUD-06b2044f-46
0.511
PET-UNK-b78139fa-9
0.489
PET-UNK-1e13ef09-5
0.484
PET-UNK-f4e47ebd-14
0.480
PET-UNK-f4e47ebd-6
0.479
PET-UNK-2c6614b6-9
0.474
PET-UNK-f4e47ebd-10
0.469
BEN-DND-4f474d93-1
0.463
BEN-DND-4f474d93-3
0.463
ALP-POS-ce760d3f-2
0.463
BEN-DND-34fc7f90-2
0.458
BEN-DND-a02b439d-9
0.457
BEN-DND-a02b439d-5
0.453
ALF-EVA-b701bd13-4
0.447
MIC-UNK-8758c41d-2
0.433
BEN-DND-34fc7f90-3
0.430
BEN-DND-34fc7f90-8
0.424
BEN-DND-a02b439d-15
0.424
VLA-UNK-82501c2c-1
0.420
BEN-DND-a02b439d-2
0.417
BEN-DND-f06bfa8e-6
0.414
BEN-DND-a02b439d-1
0.413
MAT-POS-78e1d523-6
0.404
ALP-UNI-3735e77e-4
0.404
MAT-POS-f9802937-8
0.404
EDJ-MED-611d11e7-11
0.404
MAT-POS-78e1d523-5
0.404
MAT-POS-f9802937-9
0.404
ALP-UNI-8d415491-4
0.404
EDJ-MED-1b5395f9-4
0.400
JUL-TUD-06b2044f-45
0.400
EDJ-MED-1b5395f9-5
0.400
EDJ-MED-1b5395f9-6
0.400
ALF-EVA-b701bd13-5
0.396
ALF-EVA-b701bd13-2
0.394
JUL-TUD-06b2044f-47
0.393
JUL-TUD-06b2044f-51
0.389
EDJ-MED-1b5395f9-3
0.389
BEN-DND-a02b439d-3
0.389
EDJ-MED-1b5395f9-1
0.389
EDJ-MED-1b5395f9-2
0.389
BEN-DND-f06bfa8e-1
0.388
DAR-DIA-9f765dc6-2
0.386
DAR-DIA-9f765dc6-6
0.386
MIC-UNK-8758c41d-3
0.386
VLA-UNK-56836b69-1
0.386
ALP-POS-fe871b40-16
0.386
DAR-DIA-9f765dc6-5
0.386
JUL-TUD-06b2044f-44
0.385
MAT-POS-bb423b95-1
0.385
ALF-EVA-82cf4849-6
0.385
EDJ-MED-f9b78f78-5
0.384
MAR-UCB-6ab2ec87-1
0.384
ALF-EVA-82cf4849-9
0.384
ALF-EVA-82cf4849-7
0.381
MAT-POS-ec6d90b7-5
0.379
ALP-UNI-8d415491-6
0.379
ALF-EVA-b701bd13-6
0.379
EDJ-MED-611d11e7-5
0.379
MIC-UNK-8758c41d-1
0.376
BEN-DND-a02b439d-11
0.374
ROB-UNI-322e8f70-3
0.373
MAT-POS-22e8b45a-1
0.373
MIC-UNK-91acba05-1
0.373
MAT-POS-865c3497-2
0.373
MAT-POS-865c3497-1
0.373
ALF-EVA-b701bd13-1
0.368
RYA-UNI-6d7114fd-1
0.366
ALP-POS-869ac754-1
0.366
RAL-THA-05e671eb-2
0.366
DAR-DIA-9f765dc6-4
0.365
DAR-DIA-9f765dc6-3
0.365
DAR-DIA-9f765dc6-1
0.365
JUL-TUD-06b2044f-41
0.364
EDJ-MED-611d11e7-8
0.364
MAT-POS-96f51285-6
0.364
ALF-EVA-82cf4849-10
0.364
MAT-POS-ec6d90b7-6
0.364
FRA-DIA-b66f7109-1
0.364
VLA-UNK-8e76d113-1
0.361
ALF-EVA-b701bd13-3
0.359
PET-UNK-7279c968-5
0.358
ERI-UCB-b3e6b0c2-11
0.358
ALP-POS-6f6ae286-1
0.358
BEN-DND-f06bfa8e-4
0.358
MAT-POS-af1eef35-3
0.356
EDJ-MED-e18764cb-2
0.356
PET-UNK-b78139fa-18
0.356