Molecular Properties | |
SMILES: | O=C(Nc1nn[nH]c1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21 |
MW: | 354.09 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 79.9 |
cLogP: | 3.63 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
VLA-UCB-50c39ae8-12
1.000
VLA-UCB-53bdeed6-2
0.624
VLA-UCB-05e51b3f-20
0.622
VLA-UCB-50c39ae8-13
0.622
JAG-UCB-52b62a6f-17
0.565
ADA-UCB-b1b30a00-6
0.543
JOH-UNI-1b27fa5e-2
0.537
BEN-DND-a7517465-7
0.531
JAG-UCB-52b62a6f-6
0.527
JAG-UCB-52b62a6f-15
0.526
NAU-LAT-8502cac5-12
0.522
LON-WEI-0a73fcb8-6
0.522
JOH-UNI-1b27fa5e-3
0.521
JAG-UCB-52b62a6f-16
0.521
JAG-UCB-52b62a6f-18
0.515
RAL-THA-b74298ba-1
0.511
MAT-UCB-70f7c0f7-6
0.510
RAL-THA-04c5403f-2
0.510
JAG-UCB-52b62a6f-5
0.510
JAG-UCB-52b62a6f-14
0.505
ROB-UNI-569bc02e-3
0.500
ROB-UNI-569bc02e-5
0.500
MAT-POS-968e8d9c-1
0.500
JAG-UCB-119787ef-1
0.500
MAT-POS-500f4700-1
0.500
RAL-THA-04c5403f-1
0.500
JAG-UCB-a3ef7265-20
0.500
NAU-LAT-8502cac5-13
0.500
NAU-LAT-8502cac5-16
0.500
RAL-THA-3d7a794f-2
0.500
JAG-UCB-c61058a9-21
0.500
JAG-UCB-52b62a6f-7
0.495
NAU-LAT-b7d8c353-4
0.495
BEN-DND-b89db3f2-2
0.495
ROB-UNI-569bc02e-1
0.490
JOH-SUS-a69c159d-3
0.490
ADA-UCB-b1b30a00-7
0.490
ROB-UNI-569bc02e-6
0.490
BEN-DND-02317c5c-3
0.490
MAT-POS-51833a24-1
0.490
VLA-UNK-0ffe3317-7
0.489
PET-UNK-158bee2a-5
0.489
EDG-MED-fe7487f8-8
0.489
ERI-UCB-9c7ec71b-4
0.489
VLA-UCB-53bdeed6-3
0.489
JOH-UNI-16fcdf60-1
0.489
JAG-UCB-c61058a9-6
0.489
JOH-SUS-a69c159d-2
0.485
JOH-UNI-f51e3bbc-1
0.485
EDJ-MED-ba7e64f2-2
0.485
JAG-UCB-52b62a6f-9
0.485
ADA-UCB-dc2b944c-12
0.485
JOH-SUS-a69c159d-1
0.485
RAL-THA-b74298ba-3
0.484
EDG-MED-fe7487f8-9
0.484
JAG-UCB-c61058a9-41
0.484
PET-UNK-158bee2a-7
0.484
JAG-UCB-52b62a6f-4
0.480
ADA-UCB-dc2b944c-11
0.480
MIC-UNK-deda7a44-6
0.479
VLA-UNK-0ffe3317-1
0.479
JAG-UCB-c61058a9-9
0.479
JAG-UCB-c61058a9-22
0.479
NAU-LAT-8502cac5-10
0.478
RAL-THA-3d7a794f-4
0.478
ROB-UNI-569bc02e-4
0.475
JOH-SUS-a69c159d-4
0.475
JOH-UNI-1b27fa5e-1
0.475
ROB-UNI-569bc02e-7
0.475
RAL-THA-b00e3cbf-1
0.475
JAG-UCB-52b62a6f-13
0.475
VLA-UCB-1dbca3b4-15
0.474
JOH-SUS-a69c159d-6
0.474
MAT-POS-b3e365b9-1
0.474
MAT-POS-b3e365b9-2
0.474
MAT-POS-f7918075-1
0.474
ERI-UCB-a38d41be-1
0.474
JOH-UNI-d0d90dc1-3
0.474
MAK-UNK-f481d203-1
0.474
NAU-LAT-b7d8c353-1
0.474
MAK-UNK-919546f0-1
0.474
MAK-UNK-f481d203-2
0.474
LON-WEI-0a73fcb8-7
0.474
JAG-UCB-c61058a9-44
0.474
MAT-POS-a3f7f96a-2
0.473
JAG-UCB-52b62a6f-19
0.471
JOH-UNI-1b27fa5e-4
0.470
BEN-DND-a7517465-1
0.470
JAG-UCB-52b62a6f-12
0.470
JAG-UCB-52b62a6f-8
0.470
ADA-UCB-dc2b944c-9
0.470
BEN-DND-a7517465-10
0.469
MIC-UNK-deda7a44-7
0.469
BEN-DND-c852c98b-8
0.469
RAL-THA-b74298ba-2
0.469
RAL-THA-3d7a794f-3
0.469
JAG-UCB-c61058a9-2
0.469
MAT-POS-b3e365b9-4
0.468
MAT-POS-b3e365b9-3
0.468
NAU-LAT-8502cac5-11
0.468