Molecular Properties | |
SMILES: | O=C(Nc1cncn1-c1ncccn1)[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-5
0.732
RAL-THA-9041a04d-1
0.729
MAT-POS-a54ce14d-1
0.714
RAL-THA-9041a04d-4
0.714
RAL-THA-04c5403f-1
0.711
RAL-THA-9041a04d-7
0.698
RAL-THA-9041a04d-2
0.698
RAL-THA-9041a04d-3
0.682
RAL-THA-3d7a794f-4
0.654
RAL-THA-3d7a794f-1
0.631
PET-UNK-3e029fdc-1
0.631
RAL-THA-3d7a794f-2
0.616
RAL-THA-3d7a794f-3
0.616
EDJ-MED-51d3200d-3
0.567
BEN-DND-02317c5c-3
0.567
MAT-POS-51833a24-1
0.567
EDJ-MED-51d3200d-1
0.559
JAG-UCB-c61058a9-22
0.557
MAT-POS-51833a24-3
0.554
MAT-POS-51833a24-4
0.553
EDJ-MED-e9694d2b-1
0.551
ERI-UCB-9c7ec71b-2
0.551
EDJ-MED-51d3200d-4
0.544
MAT-POS-a2421bb6-4
0.538
NAU-LAT-8502cac5-14
0.538
MAT-POS-a3f7f96a-2
0.534
MAT-POS-51833a24-5
0.532
PET-UNK-158bee2a-7
0.529
NAU-LAT-8502cac5-16
0.528
NAU-LAT-8502cac5-11
0.528
DAR-DIA-6a508060-6
0.528
BRU-CON-c4e3408a-1
0.528
MAT-POS-b3e365b9-4
0.528
JAG-UCB-c61058a9-41
0.528
MAT-POS-b3e365b9-3
0.528
NAU-LAT-8502cac5-15
0.528
JAN-GHE-f4ca5a00-13
0.528
MAT-POS-51833a24-2
0.526
EDJ-MED-51d3200d-2
0.526
NAU-LAT-8502cac5-10
0.523
RAL-THA-b74298ba-1
0.523
MAT-POS-b5c94171-1
0.522
MAK-UNK-f481d203-1
0.516
MAK-UNK-919546f0-1
0.516
MAK-UNK-f481d203-2
0.516
LON-WEI-0a73fcb8-7
0.516
JAN-GHE-f4ca5a00-21
0.516
PET-UNK-b1ef24dc-7
0.516
JAG-UCB-a3ef7265-20
0.511
JAG-UCB-119787ef-1
0.511
RAL-THA-b74298ba-3
0.511
EDG-MED-fe7487f8-9
0.511
JAG-UCB-c61058a9-21
0.511
MAT-POS-968e8d9c-1
0.511
JOH-UNI-1b27fa5e-6
0.511
MAT-POS-500f4700-1
0.511
JOH-SUS-a69c159d-2
0.511
PET-UNK-b38839dc-3
0.511
BEN-DND-a7517465-7
0.510
MAT-POS-51833a24-6
0.510
JAG-UCB-c61058a9-7
0.505
MAT-POS-afb6844f-1
0.505
MAT-POS-7ddaf7de-4
0.505
JOH-UNI-1b27fa5e-7
0.505
MAT-POS-8293a91a-1
0.505
TAT-ENA-0e28ea53-1
0.505
ALP-POS-b3e0acc5-2
0.505
BEN-DND-a7517465-2
0.505
JAG-UCB-52b62a6f-7
0.505
ADA-UCB-dc2b944c-11
0.505
BEN-DND-a7517465-5
0.505
BEN-DND-a7517465-3
0.505
RAL-THA-04c5403f-2
0.505
MAT-UCB-70f7c0f7-6
0.505
NAU-LAT-b7d8c353-5
0.505
NAU-LAT-b7d8c353-1
0.500
JAG-UCB-c61058a9-32
0.500
VLA-UCB-1dbca3b4-15
0.500
MAT-POS-af1eef35-1
0.500
MAT-POS-b3e365b9-2
0.500
JAG-UCB-c61058a9-44
0.500
JAG-UCB-52b62a6f-3
0.500
ALP-POS-ce760d3f-2
0.500
JOH-UNI-d0d90dc1-3
0.500
MAT-POS-afb6844f-3
0.500
BEN-DND-4f474d93-1
0.500
BEN-DND-4f474d93-3
0.500
RAL-THA-b74298ba-4
0.500
EDG-MED-fe7487f8-8
0.500
MAT-POS-b3e365b9-1
0.500
ERI-UCB-9c7ec71b-4
0.500
MAT-POS-f7918075-1
0.500
VLA-UCB-53bdeed6-3
0.500
ERI-UCB-a38d41be-1
0.500
MAT-POS-afb6844f-4
0.500
EDJ-MED-fb4b7746-1
0.500
JAG-UCB-c61058a9-6
0.500
MAT-POS-2bb0cf2b-2
0.500
JOH-SUS-a69c159d-3
0.500
MAT-POS-1f3c8e6f-1
0.500