Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(F)c21 |
MW: | 336.08 |
Fraction sp3: | 0.4 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 69.04 |
cLogP: | 2.91 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JOH-UNI-d0d90dc1-1
0.811
RAL-THA-f8a0f917-1
0.724
RAL-THA-f8a0f917-2
0.705
JOH-UNI-04a01eac-3
0.627
JOH-UNI-d0d90dc1-4
0.586
JAG-UCB-a3ef7265-20
0.541
JAG-UCB-119787ef-1
0.541
MAT-POS-968e8d9c-1
0.541
EDG-MED-a20b5824-1
0.523
RAL-THA-6ca1b233-4
0.523
EDJ-MED-2c295496-1
0.512
EDJ-MED-0e996074-1
0.512
JAG-UCB-c61058a9-34
0.512
JAG-UCB-c61058a9-17
0.506
BRU-THA-a358fbdd-3
0.506
RAL-THA-6ca1b233-3
0.506
RAL-THA-05e671eb-28
0.500
EDG-MED-fe7487f8-3
0.494
RAL-THA-6ca1b233-1
0.494
RAL-THA-6ca1b233-2
0.494
ERI-UCB-9c7ec71b-4
0.494
BRU-THA-a358fbdd-7
0.494
ANT-OPE-3d7cb11b-3
0.489
EDG-MED-4b32601a-2
0.489
EDG-MED-fe7487f8-1
0.489
JAG-UCB-c61058a9-37
0.479
JAG-UCB-c61058a9-35
0.473
MIC-UNK-deda7a44-5
0.471
JAG-UCB-c61058a9-18
0.471
NAU-LAT-8502cac5-2
0.471
ADA-UCB-b1b30a00-7
0.463
ROB-UNI-569bc02e-1
0.463
EDG-MED-fe7487f8-8
0.462
ANT-OPE-3d7cb11b-4
0.456
ERI-UCB-a38d41be-1
0.447
ANT-OPE-06da2058-1
0.444
JAG-UCB-c61058a9-19
0.438
MAT-POS-e478a234-1
0.432
BAR-COM-ace1b61b-1
0.432
JOH-UNI-d0d90dc1-3
0.430
ERI-UCB-9c7ec71b-1
0.429
JAN-GHE-f4ca5a00-4
0.429
JOH-UNI-9ad7e798-1
0.429
ANT-OPE-66a89c65-2
0.429
EDG-MED-fe7487f8-11
0.426
RAL-THA-f8a0f917-3
0.426
MIK-NEW-7f99bfc4-1
0.426
BAR-COM-ace1b61b-3
0.424
JAG-UCB-c61058a9-21
0.424
BAR-COM-ace1b61b-4
0.418
BAR-COM-ace1b61b-2
0.414
NAU-LAT-8502cac5-5
0.413
BRU-THA-a358fbdd-5
0.413
RAL-THA-5ed3c24e-1
0.413
JAG-UCB-c61058a9-40
0.412
BAR-COM-df4db19c-1
0.412
ALP-POS-beec22ab-1
0.412
ADA-UCB-b1b30a00-10
0.412
JAG-UCB-c61058a9-39
0.412
JAN-GHE-299e5c7e-3
0.411
NAU-LAT-8502cac5-3
0.409
RAL-THA-5ed3c24e-3
0.409
ANT-OPE-7b52af4b-1
0.404
EDG-MED-fe7487f8-10
0.398
EDG-MED-fe7487f8-4
0.398
JOH-UNI-766085ab-1
0.396
EDG-MED-fe7487f8-2
0.396
JAG-UCB-c61058a9-12
0.396
EDG-MED-4b32601a-1
0.396
JAG-UCB-c61058a9-15
0.396
NAU-LAT-8502cac5-8
0.396
NAU-LAT-8502cac5-4
0.391
JAN-GHE-299e5c7e-4
0.386
JAN-GHE-299e5c7e-5
0.386
RAL-THA-5ed3c24e-2
0.385
JAG-UCB-c61058a9-38
0.382
EDG-MED-fe7487f8-6
0.381
MIK-NEW-9ae4bfeb-1
0.381
BRU-THA-a358fbdd-4
0.381
EDG-MED-fe7487f8-5
0.378
JAG-UCB-c61058a9-32
0.376
MIC-UNK-4ce148f7-3
0.371
EDG-MED-fe7487f8-7
0.370
BRU-THA-a358fbdd-1
0.365
BRU-THA-a358fbdd-6
0.365
NAU-LAT-e1818702-3
0.363
NAU-LAT-e1818702-4
0.363
RAL-THA-b74298ba-1
0.358
MIC-UNK-deda7a44-3
0.355
BRU-THA-a358fbdd-2
0.354
RAL-THA-04c5403f-2
0.353
MAT-UCB-70f7c0f7-6
0.353
EDJ-MED-fb79a796-1
0.352
EDJ-MED-fb79a796-2
0.352
MIC-UNK-4ce148f7-4
0.351
RAL-THA-b74298ba-3
0.351
EDG-MED-fe7487f8-9
0.351
JAG-UCB-c61058a9-8
0.351
PAU-WIS-d4065696-3
0.349
NAU-LAT-e1818702-1
0.348