Molecular Properties | |
SMILES: | NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1 |
MW: | 321.1 |
Fraction sp3: | 0.36 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 4 |
TPSA: | 105.92 |
cLogP: | 1.46 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ROB-UNI-569bc02e-4
0.756
NAU-LAT-8502cac5-13
0.738
ROB-UNI-569bc02e-5
0.616
ROB-UNI-569bc02e-6
0.586
NAU-LAT-b7d8c353-1
0.552
NAU-LAT-8502cac5-12
0.552
VLA-UCB-53bdeed6-2
0.547
PET-UNK-158bee2a-7
0.529
NAU-LAT-8502cac5-15
0.529
JAG-UCB-c61058a9-41
0.529
JAG-UCB-52b62a6f-9
0.527
RAL-THA-3d7a794f-4
0.523
MAT-POS-b5c94171-1
0.523
TAT-ENA-0e28ea53-1
0.523
MAT-POS-7ddaf7de-4
0.523
JAG-UCB-52b62a6f-6
0.522
MAT-POS-a3f7f96a-2
0.517
JAG-UCB-c61058a9-6
0.517
LON-WEI-0a73fcb8-7
0.517
VLA-UCB-53bdeed6-3
0.517
MAT-POS-afb6844f-4
0.516
NAU-LAT-8502cac5-11
0.511
MAT-POS-500f4700-1
0.511
JAG-UCB-52b62a6f-17
0.511
NAU-LAT-b7d8c353-4
0.506
BEN-DND-b89db3f2-2
0.506
RAL-THA-b74298ba-1
0.506
NAU-LAT-8502cac5-10
0.506
JAG-UCB-c61058a9-9
0.506
VLA-UNK-0ffe3317-1
0.505
JAG-UCB-52b62a6f-4
0.505
JAG-UCB-52b62a6f-5
0.505
JAG-UCB-52b62a6f-7
0.505
MAT-POS-afb6844f-5
0.505
ADA-UCB-b1b30a00-6
0.505
BEN-DND-a7517465-3
0.505
MAT-POS-1f3c8e6f-1
0.500
VLA-UCB-05e51b3f-19
0.500
VLA-UCB-50c39ae8-12
0.500
JAG-UCB-52b62a6f-13
0.500
JAG-UCB-52b62a6f-16
0.500
MAK-UNK-8be7dca9-5
0.500
JOH-SUS-a69c159d-6
0.500
LON-WEI-0a73fcb8-6
0.500
JAG-UCB-c61058a9-44
0.500
MIC-UNK-7574fcc6-2
0.500
JOH-UNI-16fcdf60-1
0.500
JAG-UCB-52b62a6f-19
0.495
ADA-UCB-dc2b944c-10
0.495
JAG-UCB-52b62a6f-18
0.495
JAG-UCB-52b62a6f-8
0.495
EDJ-MED-51d3200d-1
0.495
JAG-UCB-52b62a6f-12
0.495
RAL-THA-3d7a794f-3
0.495
RAL-THA-b74298ba-2
0.495
RAL-THA-3d7a794f-2
0.495
EDJ-MED-51d3200d-4
0.495
MAT-POS-968e8d9c-1
0.494
RAL-THA-b74298ba-3
0.494
MAT-POS-b3e365b9-3
0.494
EDG-MED-fe7487f8-9
0.494
MAT-POS-b3e365b9-4
0.494
NAU-LAT-b7d8c353-7
0.494
JAG-UCB-a3ef7265-20
0.494
JAG-UCB-119787ef-1
0.494
NAU-LAT-8502cac5-16
0.494
DAR-DIA-6a508060-6
0.494
BRU-CON-c4e3408a-1
0.494
JAN-GHE-f4ca5a00-13
0.494
JAG-UCB-c61058a9-21
0.494
JAG-UCB-52b62a6f-15
0.490
MAK-UNK-919546f0-3
0.490
MAK-UNK-f481d203-5
0.490
JAG-UCB-52b62a6f-11
0.490
MAK-UNK-f481d203-6
0.490
PET-UNK-7f7e354d-1
0.489
BEN-DND-a7517465-5
0.489
PET-UNK-e274cad4-7
0.489
PET-UNK-b1ef24dc-6
0.489
BEN-DND-a7517465-2
0.489
MIC-UNK-deda7a44-6
0.489
JOH-UNI-1b27fa5e-7
0.489
MAT-POS-8293a91a-1
0.489
RAL-THA-3d7a794f-1
0.489
JAG-UCB-c61058a9-22
0.489
JAG-UCB-c61058a9-7
0.489
MAT-POS-afb6844f-1
0.489
PET-UNK-3e029fdc-1
0.489
ALF-EVA-ced740bd-1
0.485
MAT-POS-a2421bb6-3
0.485
JAG-UCB-52b62a6f-14
0.485
LON-WEI-0a73fcb8-3
0.484
VLA-UCB-50c39ae8-13
0.484
JAG-UCB-52b62a6f-1
0.484
JAG-UCB-52b62a6f-2
0.484
JAG-UCB-52b62a6f-3
0.484
JOH-UNI-1b27fa5e-2
0.484
EDJ-MED-fb4b7746-3
0.484
VLA-UCB-05e51b3f-20
0.484
EDG-MED-0e5afe9d-2
0.484