Molecular Properties | |
SMILES: | O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21 |
MW: | 361.04 |
Fraction sp3: | 0.18 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 55.63 |
cLogP: | 4.15 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-8df914d1-2
BEN-DND-02317c5c-4
0.787
MAT-POS-51833a24-1
0.707
BEN-DND-02317c5c-3
0.707
MAT-POS-500f4700-2
0.573
BEN-DND-02317c5c-5
0.573
BEN-DND-a02b439d-7
0.551
BEN-DND-a02b439d-9
0.533
BEN-DND-02317c5c-7
0.521
BEN-DND-a02b439d-8
0.516
MAT-POS-51833a24-5
0.505
BEN-DND-02317c5c-6
0.500
RAL-THA-05e671eb-2
0.495
RYA-UNI-6d7114fd-1
0.495
ALP-POS-869ac754-1
0.495
MAT-POS-51833a24-2
0.485
MAT-POS-51833a24-6
0.470
MAT-POS-51833a24-4
0.465
VLA-UNK-56836b69-4
0.463
EDJ-MED-827e7cb4-7
0.458
ROB-UNI-6ee2df8c-1
0.458
BEN-DND-02317c5c-1
0.443
MAT-POS-51833a24-3
0.434
JUL-TUD-06b2044f-63
0.431
PET-UNK-8df914d1-2
0.396
ALP-UNI-3735e77e-3
0.392
RAL-THA-05e671eb-11
0.392
RAL-THA-9041a04d-1
0.390
ALP-POS-d91e0300-1
0.388
MAT-POS-a13804f0-3
0.388
RAL-THA-05e671eb-10
0.388
RAL-THA-05e671eb-9
0.388
ALP-POS-fe871b40-9
0.388
MAT-POS-a13804f0-2
0.388
JUL-TUD-ba2aea69-1
0.386
JUL-TUD-06b2044f-1
0.386
RAL-THA-3d7a794f-4
0.385
RAL-THA-9041a04d-6
0.382
RAL-THA-04c5403f-1
0.382
NAU-LAT-8502cac5-14
0.379
EDJ-MED-611d11e7-6
0.375
MAT-POS-96f51285-5
0.375
MAT-POS-ec6d90b7-7
0.375
JAG-UCB-c61058a9-22
0.374
JOH-UNI-1b27fa5e-7
0.374
PET-UNK-3e029fdc-1
0.374
RAL-THA-3d7a794f-1
0.374
PET-UNK-f4e47ebd-8
0.373
PET-UNK-f4e47ebd-5
0.371
MAT-POS-ec6d90b7-3
0.371
EDJ-MED-611d11e7-12
0.371
MAT-POS-a5ef2d74-1
0.371
ADA-UCB-dc2b944c-12
0.369
JOH-SUS-a69c159d-1
0.369
RAL-THA-9041a04d-7
0.368
RAL-THA-3d7a794f-2
0.366
RAL-THA-3d7a794f-3
0.366
RAL-THA-b00e3cbf-1
0.362
PET-UNK-f4e47ebd-6
0.362
JOH-SUS-a69c159d-4
0.362
RAL-THA-9041a04d-4
0.362
JOH-SUS-a69c159d-3
0.362
MAT-POS-a54ce14d-1
0.362
PET-UNK-158bee2a-7
0.361
PET-UNK-f4e47ebd-7
0.360
EDJ-MED-611d11e7-3
0.358
MAT-POS-96f51285-4
0.358
RAL-THA-9041a04d-5
0.356
JOH-SUS-a69c159d-2
0.356
RAL-THA-9041a04d-2
0.355
JOH-UNI-f51e3bbc-2
0.355
PET-UNK-03fd2068-2
0.355
MAT-POS-a3f7f96a-2
0.354
JAG-UCB-c61058a9-6
0.354
RAL-THA-9041a04d-3
0.352
ADA-UCB-dc2b944c-11
0.352
RAL-THA-04c5403f-2
0.352
MAT-UCB-70f7c0f7-6
0.352
NAU-LAT-8502cac5-11
0.350
JAG-UCB-c61058a9-41
0.350
JOH-UNI-1b27fa5e-1
0.349
TAT-ENA-0e28ea53-1
0.347
MAT-POS-b5c94171-1
0.347
JAG-UCB-c61058a9-9
0.347
EDJ-MED-51d3200d-3
0.346
MAT-POS-f7918075-1
0.346
VLA-UCB-1dbca3b4-15
0.346
MAT-POS-b3e365b9-1
0.346
MAT-POS-b3e365b9-2
0.346
EDJ-MED-51d3200d-2
0.346
ADA-UCB-dc2b944c-10
0.346
JOH-UNI-f51e3bbc-3
0.346
EDJ-MED-611d11e7-9
0.345
MAT-POS-96f51285-3
0.345
NAU-LAT-8502cac5-13
0.343
PET-UNK-b38839dc-3
0.343
JUL-TUD-06b2044f-10
0.340
MAT-POS-500f4700-1
0.340
JOH-UNI-1b27fa5e-6
0.340
JAG-UCB-52b62a6f-7
0.340
CAR-UNK-140e3209-1
0.337