Molecular Properties | |
SMILES: | O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(F)c(Cl)cc21 |
MW: | 345.07 |
Fraction sp3: | 0.18 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 55.63 |
cLogP: | 3.63 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-8df914d1-2
BEN-DND-02317c5c-2
0.787
MAT-POS-51833a24-1
0.702
BEN-DND-02317c5c-3
0.702
BEN-DND-02317c5c-7
0.604
MAT-POS-500f4700-2
0.521
BEN-DND-02317c5c-5
0.521
RAL-THA-05e671eb-10
0.505
MAT-POS-a13804f0-3
0.505
ALP-POS-d91e0300-1
0.505
ALP-POS-fe871b40-9
0.505
MAT-POS-51833a24-5
0.505
MAT-POS-a13804f0-2
0.505
BEN-DND-02317c5c-6
0.500
MAT-POS-51833a24-2
0.500
BEN-DND-a02b439d-7
0.500
MAT-POS-ec6d90b7-7
0.490
EDJ-MED-611d11e7-6
0.490
MAT-POS-96f51285-5
0.490
MAT-POS-ec6d90b7-3
0.485
EDJ-MED-611d11e7-12
0.485
MAT-POS-a5ef2d74-1
0.485
PET-UNK-f4e47ebd-5
0.485
BEN-DND-a02b439d-9
0.484
PET-UNK-f4e47ebd-8
0.481
PET-UNK-f4e47ebd-6
0.475
MAT-POS-51833a24-6
0.471
BEN-DND-a02b439d-8
0.469
PET-UNK-f4e47ebd-7
0.467
PET-UNK-03fd2068-2
0.465
MAT-POS-51833a24-4
0.465
JUL-TUD-06b2044f-66
0.462
EDJ-MED-827e7cb4-7
0.459
MAT-POS-96f51285-3
0.452
EDJ-MED-611d11e7-3
0.452
MAT-POS-96f51285-4
0.452
EDJ-MED-611d11e7-9
0.452
MAT-POS-51833a24-3
0.422
BEN-DND-02317c5c-1
0.413
ALP-UNI-3735e77e-3
0.408
RAL-THA-05e671eb-11
0.408
PET-UNK-3e029fdc-1
0.404
RAL-THA-3d7a794f-1
0.404
JOH-UNI-1b27fa5e-7
0.404
BEN-DND-d1eb1f41-18
0.398
BEN-DND-d1eb1f41-11
0.396
BEN-DND-d1eb1f41-13
0.394
NAU-LAT-8502cac5-14
0.394
RAL-THA-9041a04d-1
0.393
JAG-UCB-c61058a9-22
0.390
BEN-DND-d1eb1f41-17
0.389
JUL-TUD-06b2044f-1
0.388
JUL-TUD-ba2aea69-1
0.388
RAL-THA-3d7a794f-4
0.388
RAL-THA-9041a04d-6
0.385
RAL-THA-04c5403f-1
0.385
PET-UNK-8df914d1-2
0.383
JUL-TUD-06b2044f-90
0.382
BEN-DND-d1eb1f41-12
0.380
RYA-UNI-6d7114fd-1
0.379
RAL-THA-05e671eb-2
0.379
ALP-POS-869ac754-1
0.379
PET-UNK-158bee2a-7
0.378
LON-WEI-0a73fcb8-3
0.377
JOH-SUS-a69c159d-2
0.371
RAL-THA-9041a04d-7
0.370
RAL-THA-9041a04d-2
0.370
RAL-THA-3d7a794f-3
0.369
RAL-THA-3d7a794f-2
0.369
NAU-LAT-8502cac5-11
0.366
JOH-SUS-a69c159d-3
0.364
JOH-SUS-a69c159d-4
0.364
RAL-THA-05e671eb-9
0.364
MAT-POS-a54ce14d-1
0.364
RAL-THA-9041a04d-4
0.364
RAL-THA-b00e3cbf-1
0.364
ROB-UNI-6ee2df8c-1
0.362
RAL-THA-9041a04d-5
0.358
ADA-UCB-dc2b944c-12
0.358
JOH-SUS-a69c159d-1
0.358
MAT-POS-a3f7f96a-2
0.356
JOH-UNI-1b27fa5e-6
0.356
MAT-UCB-70f7c0f7-6
0.355
RAL-THA-9041a04d-3
0.355
RAL-THA-04c5403f-2
0.355
NAU-LAT-8502cac5-15
0.353
VLA-UNK-56836b69-4
0.352
MAT-POS-a2421bb6-4
0.352
JAG-UCB-52b62a6f-1
0.352
MAT-POS-b5c94171-1
0.350
EDJ-MED-51d3200d-3
0.349
JOH-SUS-a69c159d-6
0.349
EDJ-MED-51d3200d-2
0.349
ADA-UCB-dc2b944c-10
0.349
JOH-UNI-f51e3bbc-3
0.349
DAR-DIA-6a508060-7
0.346
ALP-POS-ce760d3f-7
0.346
EDG-MED-5d232de5-1
0.346
EDG-MED-5d232de5-2
0.346
JOH-UNI-1b27fa5e-5
0.346
ALP-POS-696356e4-1
0.346