Molecular Properties | |
SMILES: | C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1nncn1C1CC1 |
MW: | 332.1 |
Fraction sp3: | 0.44 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 69.04 |
cLogP: | 3.02 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDG-MED-4b32601a-1
1.000
JAN-GHE-299e5c7e-4
0.671
JAN-GHE-299e5c7e-5
0.671
JAG-UCB-c61058a9-18
0.646
NAU-LAT-8502cac5-2
0.646
MIC-UNK-deda7a44-5
0.646
JAG-UCB-a3ef7265-20
0.565
MAT-POS-968e8d9c-1
0.565
JAG-UCB-119787ef-1
0.565
RAL-THA-f8a0f917-3
0.528
MIK-NEW-7f99bfc4-1
0.528
EDG-MED-fe7487f8-11
0.528
ERI-UCB-9c7ec71b-4
0.517
NAU-LAT-8502cac5-3
0.511
EDJ-MED-e4b030d8-11
0.505
ADA-UCB-dc2b944c-13
0.505
MAT-POS-8a69d52e-6
0.505
BRU-THA-01b12488-1
0.505
ADA-UCB-dc2b944c-14
0.505
MAT-POS-8a69d52e-5
0.505
MAT-POS-8a69d52e-7
0.505
MAT-POS-8a69d52e-4
0.505
EDG-MED-fe7487f8-8
0.500
ROB-UNI-569bc02e-1
0.500
ADA-UCB-b1b30a00-7
0.500
JAG-UCB-c61058a9-19
0.494
JAN-GHE-299e5c7e-3
0.483
ERI-UCB-a38d41be-1
0.468
EDG-MED-fe7487f8-10
0.467
JAN-GHE-299e5c7e-1
0.453
RAL-THA-5ed3c24e-2
0.452
EDG-MED-fe7487f8-4
0.451
RAL-THA-5ed3c24e-1
0.451
EDG-MED-fe7487f8-6
0.447
MIK-NEW-9ae4bfeb-1
0.447
BRU-THA-a358fbdd-4
0.447
RAL-THA-5ed3c24e-3
0.446
EDG-MED-fe7487f8-5
0.442
EDJ-MED-fb79a796-1
0.440
JOH-UNI-d0d90dc1-3
0.436
NAU-LAT-8502cac5-5
0.435
BRU-THA-a358fbdd-5
0.435
ERI-UCB-9c7ec71b-1
0.435
JAN-GHE-f4ca5a00-4
0.435
JOH-UNI-9ad7e798-1
0.435
JOH-UNI-766085ab-1
0.432
EDG-MED-fe7487f8-14
0.430
EDG-MED-a20b5824-1
0.430
JAG-UCB-c61058a9-1
0.430
JAG-UCB-c61058a9-21
0.430
JAG-UCB-c61058a9-17
0.430
BRU-THA-a358fbdd-3
0.430
JAG-UCB-47403a7c-1
0.430
JAN-GHE-299e5c7e-2
0.430
EDJ-MED-fb79a796-2
0.426
EDG-MED-fe7487f8-13
0.424
BAR-COM-ace1b61b-1
0.423
EDG-MED-fe7487f8-3
0.421
RAL-THA-6ca1b233-1
0.421
RAL-THA-6ca1b233-2
0.421
RAL-THA-f8a0f917-2
0.421
JAG-UCB-c61058a9-34
0.419
EDG-MED-fe7487f8-7
0.418
JAG-UCB-c61058a9-12
0.417
NAU-LAT-e1818702-3
0.416
RAL-THA-6ca1b233-3
0.415
JAG-UCB-c61058a9-8
0.415
JAG-UCB-c61058a9-32
0.410
RAL-THA-b74298ba-1
0.409
MAT-POS-e478a234-1
0.408
EDJ-MED-fb79a796-3
0.406
MIC-UNK-4ce148f7-2
0.404
MIC-UNK-4ce148f7-3
0.404
JAN-GHE-f4ca5a00-12
0.402
NAU-LAT-e1818702-1
0.402
EDJ-MED-2c295496-1
0.402
EDJ-MED-0e996074-1
0.402
RAL-THA-b74298ba-2
0.402
EDG-MED-fe7487f8-1
0.402
RAL-THA-6ca1b233-4
0.402
EDG-MED-4b32601a-2
0.402
ANT-OPE-3d7cb11b-3
0.402
JAG-UCB-c61058a9-38
0.402
RAL-THA-b74298ba-3
0.400
EDG-MED-fe7487f8-9
0.400
RAL-THA-f8a0f917-1
0.400
BRU-CON-67e07230-1
0.400
NAU-LAT-8502cac5-6
0.398
NAU-LAT-8502cac5-4
0.398
BAR-COM-ace1b61b-4
0.396
JOH-UNI-04a01eac-1
0.396
PAU-WIS-d4065696-3
0.394
JAG-UCB-c61058a9-27
0.394
BAR-COM-ace1b61b-2
0.392
JAG-UCB-c61058a9-35
0.390
EDG-MED-fe7487f8-15
0.389
ANT-OPE-06da2058-1
0.389
BAR-COM-ace1b61b-3
0.388
MIC-UNK-deda7a44-9
0.388
NAU-LAT-e1818702-6
0.387