Molecular Properties | |
SMILES: | Cn1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)nnc1C1CC1 |
MW: | 332.1 |
Fraction sp3: | 0.44 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 69.04 |
cLogP: | 2.85 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JAG-UCB-c61058a9-3
0.727
RAL-THA-b74298ba-1
0.637
JAG-UCB-c61058a9-44
0.607
RAL-THA-b74298ba-3
0.602
EDG-MED-fe7487f8-9
0.602
MAT-UCB-70f7c0f7-6
0.591
JAG-UCB-a3ef7265-20
0.583
JAG-UCB-119787ef-1
0.583
NAU-LAT-8502cac5-16
0.583
JAG-UCB-c61058a9-21
0.583
MAT-POS-968e8d9c-1
0.583
RAL-THA-b74298ba-2
0.581
MIC-UNK-deda7a44-6
0.575
JAG-UCB-c61058a9-6
0.571
EDG-MED-fe7487f8-8
0.570
ERI-UCB-9c7ec71b-4
0.570
JOH-UNI-d0d90dc1-3
0.570
RAL-THA-b74298ba-4
0.568
NAU-LAT-8502cac5-11
0.565
MIC-UNK-deda7a44-7
0.562
RAL-THA-3d7a794f-4
0.560
NAU-LAT-8502cac5-10
0.560
JOH-UNI-16fcdf60-1
0.553
JAN-GHE-f4ca5a00-22
0.552
VLA-UCB-53bdeed6-3
0.552
ERI-UCB-a38d41be-1
0.551
ROB-UNI-569bc02e-7
0.549
JAG-UCB-c61058a9-32
0.549
VLA-UCB-53bdeed6-2
0.547
JAG-UCB-c61058a9-9
0.540
ROB-UNI-569bc02e-1
0.533
ADA-UCB-b1b30a00-7
0.533
MAT-POS-b3e365b9-3
0.529
NAU-LAT-b7d8c353-7
0.529
MAT-POS-b3e365b9-4
0.529
JAN-GHE-f4ca5a00-13
0.529
DAR-DIA-6a508060-6
0.529
BRU-CON-c4e3408a-1
0.529
RAL-THA-3d7a794f-2
0.528
JAG-UCB-c61058a9-7
0.523
NAU-LAT-8502cac5-12
0.517
ERI-UCB-9c7ec71b-2
0.517
EDJ-MED-e9694d2b-1
0.517
NAU-LAT-8502cac5-15
0.511
JAG-UCB-c61058a9-41
0.511
RAL-THA-3d7a794f-3
0.511
RAL-THA-3d7a794f-1
0.506
JAG-UCB-c61058a9-22
0.506
PET-UNK-3e029fdc-1
0.506
JAG-UCB-52b62a6f-11
0.505
JAG-UCB-52b62a6f-1
0.500
MAK-UNK-f481d203-2
0.500
LON-WEI-0a73fcb8-6
0.500
MAK-UNK-919546f0-1
0.500
MAK-UNK-f481d203-1
0.500
ADA-UCB-dc2b944c-12
0.495
JOH-SUS-a69c159d-1
0.495
JAG-UCB-c61058a9-11
0.495
EDJ-MED-fb4b7746-4
0.490
EDG-MED-0e5afe9d-1
0.490
BEN-DND-a7517465-3
0.489
JAG-UCB-52b62a6f-6
0.489
JOH-UNI-1b27fa5e-7
0.489
NAU-LAT-b7d8c353-4
0.489
BEN-DND-b89db3f2-2
0.489
JAG-UCB-52b62a6f-14
0.485
EDJ-MED-fb4b7746-1
0.485
MAT-POS-2bb0cf2b-2
0.485
JAG-UCB-52b62a6f-2
0.484
JAG-UCB-52b62a6f-3
0.484
JOH-SUS-a69c159d-6
0.484
ROB-UNI-569bc02e-6
0.484
JAN-GHE-f4ca5a00-21
0.484
LON-WEI-0a73fcb8-7
0.484
NAU-LAT-b7d8c353-1
0.484
JAN-GHE-f4ca5a00-23
0.484
EDJ-MED-97c1bf5c-5
0.480
ADA-UCB-b1b30a00-8
0.479
JOH-UNI-1b27fa5e-4
0.479
BEN-DND-a7517465-1
0.479
JOH-UNI-f51e3bbc-1
0.479
BEN-DND-c852c98b-8
0.479
NAU-LAT-8502cac5-13
0.479
BEN-DND-a7517465-10
0.479
JOH-UNI-1b27fa5e-5
0.479
ROB-UNI-569bc02e-5
0.479
BEN-DND-c852c98b-4
0.479
ROB-UNI-569bc02e-3
0.478
JOH-UNI-1b27fa5e-6
0.478
MIC-UNK-13557a72-2
0.477
MIC-UNK-42806bd5-4
0.477
NAU-LAT-b7d8c353-6
0.475
MAK-UNK-f481d203-6
0.474
MAK-UNK-919546f0-3
0.474
MAK-UNK-f481d203-5
0.474
JAG-UCB-52b62a6f-4
0.474
NAU-LAT-8502cac5-14
0.474
JAG-UCB-52b62a6f-7
0.474
BEN-DND-a7517465-2
0.474
ADA-UCB-b1b30a00-6
0.474