Molecular Properties | |
SMILES: | O=C(C[C@H]1Cc2cc(Cl)ccc2O1)Nc1nncn1C1CC1 |
MW: | 318.09 |
Fraction sp3: | 0.4 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 69.04 |
cLogP: | 2.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
NAU-LAT-8502cac5-3
0.512
NAU-LAT-e1818702-1
0.506
JAN-GHE-f4ca5a00-12
0.506
NAU-LAT-e1818702-2
0.482
JAG-UCB-c61058a9-12
0.478
ERI-UCB-9c7ec71b-1
0.466
JAN-GHE-f4ca5a00-4
0.466
JOH-UNI-9ad7e798-1
0.466
MIK-NEW-7f99bfc4-1
0.446
RAL-THA-f8a0f917-3
0.446
JAG-UCB-a3ef7265-20
0.444
JAG-UCB-119787ef-1
0.444
MAT-POS-968e8d9c-1
0.444
MIC-UNK-deda7a44-5
0.443
JAG-UCB-c61058a9-18
0.443
NAU-LAT-8502cac5-2
0.443
EDG-MED-fe7487f8-6
0.430
MIK-NEW-9ae4bfeb-1
0.430
BRU-THA-a358fbdd-4
0.430
ERI-UCB-9c7ec71b-4
0.419
RAL-THA-5ed3c24e-1
0.418
EDG-MED-fe7487f8-7
0.417
JAN-GHE-299e5c7e-3
0.416
JOH-UNI-766085ab-1
0.415
EDG-MED-fe7487f8-2
0.415
EDG-MED-fe7487f8-11
0.415
EDG-MED-4b32601a-1
0.415
JAN-GHE-299e5c7e-2
0.414
JAG-UCB-c61058a9-31
0.411
JAN-GHE-299e5c7e-1
0.406
JAN-GHE-299e5c7e-4
0.404
EDG-MED-fe7487f8-10
0.402
JAG-UCB-c61058a9-15
0.400
NAU-LAT-e1818702-6
0.400
BRU-CON-67e07230-1
0.398
JAG-UCB-a3ef7265-19
0.395
EDG-MED-fe7487f8-13
0.391
NAU-LAT-e1818702-5
0.391
MIC-UNK-4ce148f7-1
0.390
JAN-GHE-299e5c7e-5
0.390
MIC-UNK-4ce148f7-2
0.388
MIC-UNK-4ce148f7-3
0.388
EDG-MED-fe7487f8-4
0.387
JAN-GHE-f4ca5a00-11
0.387
MIC-UNK-deda7a44-2
0.383
MIC-UNK-deda7a44-3
0.383
JAG-UCB-c61058a9-17
0.383
BRU-THA-a358fbdd-3
0.383
RAL-THA-5ed3c24e-3
0.383
NAU-LAT-e1818702-3
0.382
NAU-LAT-e1818702-4
0.382
EDG-MED-fe7487f8-5
0.381
JAG-UCB-c61058a9-19
0.380
ADA-UCB-b1b30a00-7
0.380
ROB-UNI-569bc02e-1
0.380
ADA-UCB-b1b30a00-5
0.380
MIC-UNK-deda7a44-1
0.380
PAU-WIS-d4065696-3
0.379
ERI-UCB-a38d41be-1
0.378
EDG-MED-fe7487f8-8
0.375
JAN-GHE-f4ca5a00-6
0.371
EDJ-MED-fb79a796-1
0.369
EDJ-MED-fb79a796-2
0.369
RAL-THA-6ca1b233-3
0.368
MIC-UNK-4ce148f7-4
0.367
BAR-COM-ace1b61b-1
0.364
MIC-UNK-deda7a44-4
0.363
MIC-UNK-deda7a44-9
0.362
RAL-THA-6ca1b233-2
0.361
RAL-THA-5ed3c24e-2
0.361
MIC-UNK-deda7a44-8
0.360
JAG-UCB-c61058a9-34
0.358
RAL-THA-6ca1b233-4
0.357
JAG-UCB-c61058a9-37
0.356
EDG-MED-fe7487f8-14
0.354
EDG-MED-a20b5824-1
0.354
RAL-THA-f8a0f917-1
0.354
JOH-UNI-04a01eac-1
0.351
MAT-POS-e478a234-1
0.350
JAG-UCB-c61058a9-39
0.349
NAU-LAT-8502cac5-4
0.348
ANT-OPE-7b52af4b-1
0.348
EDG-MED-fe7487f8-3
0.347
RAL-THA-f8a0f917-2
0.347
RAL-THA-6ca1b233-1
0.347
JOH-UNI-d0d90dc1-3
0.347
JAG-UCB-c61058a9-35
0.347
ANT-OPE-06da2058-1
0.344
ANT-OPE-3d7cb11b-3
0.343
EDG-MED-4b32601a-2
0.343
EDG-MED-fe7487f8-1
0.343
ANT-OPE-bf404da3-1
0.341
EDJ-MED-0e996074-1
0.340
BRU-THA-a358fbdd-7
0.340
EDJ-MED-2c295496-1
0.340
JAG-UCB-c61058a9-21
0.340
BRU-THA-a358fbdd-6
0.340
EDJ-MED-fb79a796-3
0.339
BAR-COM-ace1b61b-2
0.337
JAG-UCB-c61058a9-40
0.336