Molecular Properties | |
SMILES: | O=C(Nc1cncn1-c1cnccn1)[C@@H]1CCOc2ccc(Cl)cc21 |
MW: | 355.08 |
Fraction sp3: | 0.18 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 81.93 |
cLogP: | 2.82 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
RAL-THA-9041a04d-1
0.756
RAL-THA-9041a04d-2
0.744
RAL-THA-9041a04d-6
0.698
MAT-POS-a54ce14d-1
0.682
RAL-THA-9041a04d-4
0.682
RAL-THA-9041a04d-5
0.678
RAL-THA-04c5403f-1
0.659
RAL-THA-9041a04d-3
0.652
RAL-THA-3d7a794f-4
0.624
PET-UNK-3e029fdc-1
0.602
RAL-THA-3d7a794f-1
0.602
RAL-THA-3d7a794f-2
0.589
RAL-THA-3d7a794f-3
0.589
EDJ-MED-51d3200d-1
0.552
EDJ-MED-51d3200d-3
0.543
NAU-LAT-8502cac5-11
0.538
JAG-UCB-c61058a9-22
0.533
MAK-UNK-919546f0-1
0.527
MAK-UNK-f481d203-1
0.527
EDJ-MED-e9694d2b-1
0.527
ERI-UCB-9c7ec71b-2
0.527
MAK-UNK-f481d203-2
0.527
BEN-DND-02317c5c-3
0.526
MAT-POS-51833a24-1
0.526
PET-UNK-158bee2a-7
0.522
MAT-POS-b3e365b9-3
0.522
MAT-POS-b3e365b9-4
0.522
DAR-DIA-6a508060-6
0.522
BRU-CON-c4e3408a-1
0.522
JAN-GHE-f4ca5a00-13
0.522
EDJ-MED-51d3200d-4
0.521
EDJ-MED-51d3200d-2
0.520
NAU-LAT-8502cac5-14
0.515
MAT-POS-51833a24-3
0.515
MAT-POS-51833a24-4
0.515
MAT-POS-a3f7f96a-2
0.511
JAN-GHE-f4ca5a00-21
0.511
LON-WEI-0a73fcb8-7
0.511
MAT-POS-51833a24-5
0.510
NAU-LAT-8502cac5-15
0.505
JAG-UCB-c61058a9-41
0.505
BEN-DND-4f474d93-2
0.505
ALP-POS-ce760d3f-3
0.505
MAT-POS-51833a24-2
0.505
MAT-POS-afb6844f-1
0.500
RAL-THA-b74298ba-1
0.500
TAT-ENA-0e28ea53-1
0.500
MAT-POS-b5c94171-1
0.500
JAG-UCB-52b62a6f-3
0.495
MAT-POS-afb6844f-4
0.495
BEN-DND-4f474d93-3
0.495
ALP-POS-ce760d3f-2
0.495
BEN-DND-4f474d93-1
0.495
MAT-POS-51833a24-6
0.490
MAT-POS-d8472c4f-6
0.490
BEN-DND-a7517465-7
0.490
MAT-POS-14f31916-1
0.490
JOH-UNI-1b27fa5e-6
0.490
MAT-POS-500f4700-1
0.490
RAL-THA-b74298ba-2
0.490
MAT-POS-968e8d9c-1
0.489
NAU-LAT-8502cac5-16
0.489
JAG-UCB-c61058a9-21
0.489
RAL-THA-b74298ba-3
0.489
JAG-UCB-a3ef7265-20
0.489
JAG-UCB-119787ef-1
0.489
EDG-MED-fe7487f8-9
0.489
NAU-LAT-b7d8c353-5
0.485
MAT-POS-14f31916-5
0.485
MAT-POS-afb6844f-5
0.485
PET-UNK-7f7e354d-1
0.485
ALP-POS-b3e0acc5-2
0.485
MAT-POS-a2421bb6-4
0.485
JOH-UNI-1b27fa5e-7
0.484
MAT-POS-8293a91a-1
0.484
MAT-POS-7ddaf7de-4
0.484
NAU-LAT-8502cac5-10
0.484
MAT-POS-af1eef35-1
0.481
EDJ-MED-e18764cb-1
0.481
EDJ-MED-fb4b7746-1
0.480
MAT-POS-2bb0cf2b-2
0.480
JAG-UCB-52b62a6f-16
0.480
JAG-UCB-c61058a9-32
0.480
JAG-UCB-52b62a6f-2
0.480
MAT-POS-afb6844f-3
0.480
PET-UNK-b1ef24dc-8
0.480
EDG-MED-fe7487f8-8
0.479
JOH-UNI-d0d90dc1-3
0.479
NAU-LAT-b7d8c353-1
0.479
MAT-POS-1f3c8e6f-1
0.479
ERI-UCB-9c7ec71b-4
0.479
JAG-UCB-c61058a9-6
0.479
PET-UNK-e274cad4-2
0.475
EDJ-MED-ba7e64f2-1
0.475
BEN-DND-c852c98b-4
0.475
PET-UNK-b38839dc-3
0.475
MIC-UNK-deda7a44-7
0.475
MAT-POS-afb6844f-2
0.474
JAG-UCB-c61058a9-2
0.474
VLA-UCB-53bdeed6-2
0.474