Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)C1CCOc2ccc(C(F)F)cc21 |
MW: | 334.12 |
Fraction sp3: | 0.44 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 69.04 |
cLogP: | 3.06 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-2
JAG-UCB-c61058a9-34
0.714
JAG-UCB-119787ef-1
0.684
EDG-MED-a20b5824-1
0.684
BRU-THA-a358fbdd-3
0.684
JAG-UCB-a3ef7265-20
0.684
RAL-THA-6ca1b233-3
0.684
JAG-UCB-c61058a9-17
0.684
MAT-POS-968e8d9c-1
0.684
RAL-THA-6ca1b233-2
0.667
EDG-MED-fe7487f8-3
0.667
RAL-THA-6ca1b233-1
0.667
ANT-OPE-3d7cb11b-3
0.659
EDG-MED-4b32601a-2
0.659
EDG-MED-fe7487f8-1
0.659
JAG-UCB-c61058a9-37
0.655
JAG-UCB-c61058a9-35
0.635
ERI-UCB-9c7ec71b-4
0.627
EDJ-MED-0e996074-1
0.613
EDJ-MED-2c295496-1
0.613
EDG-MED-fe7487f8-8
0.588
ADA-UCB-b1b30a00-7
0.584
ROB-UNI-569bc02e-1
0.584
ERI-UCB-a38d41be-1
0.568
JOH-UNI-d0d90dc1-3
0.552
JAG-UCB-c61058a9-21
0.547
ANT-OPE-3d7cb11b-4
0.547
BRU-THA-a358fbdd-7
0.536
JOH-UNI-04a01eac-1
0.523
ANT-OPE-66a89c65-2
0.517
RAL-THA-b74298ba-3
0.511
EDG-MED-fe7487f8-9
0.511
ANT-OPE-06da2058-1
0.500
RAL-THA-f8a0f917-2
0.500
RAL-THA-f8a0f917-1
0.494
JAG-UCB-c61058a9-18
0.494
MIC-UNK-deda7a44-5
0.494
NAU-LAT-8502cac5-2
0.494
JAG-UCB-c61058a9-19
0.494
JAG-UCB-c61058a9-32
0.484
MAT-POS-e478a234-1
0.484
BAR-COM-ace1b61b-2
0.479
RAL-THA-b74298ba-1
0.472
BAR-COM-ace1b61b-1
0.468
JAG-UCB-c61058a9-40
0.460
BAR-COM-df4db19c-1
0.460
ALP-POS-beec22ab-1
0.460
ADA-UCB-b1b30a00-10
0.460
BAR-COM-ace1b61b-3
0.459
BAR-COM-ace1b61b-4
0.454
JAG-UCB-c61058a9-16
0.447
RAL-THA-f8a0f917-3
0.447
RAL-THA-b74298ba-2
0.447
MIK-NEW-7f99bfc4-1
0.447
NAU-LAT-8502cac5-11
0.446
ANT-OPE-7b52af4b-1
0.443
RAL-THA-b74298ba-4
0.438
RAL-THA-5ed3c24e-1
0.435
EDG-MED-fe7487f8-4
0.435
JAN-GHE-299e5c7e-3
0.433
JAG-UCB-c61058a9-39
0.431
NAU-LAT-8502cac5-4
0.430
MAT-UCB-70f7c0f7-6
0.429
RAL-THA-04c5403f-2
0.429
RAL-THA-3d7a794f-1
0.426
JAG-UCB-c61058a9-22
0.426
JAG-UCB-c61058a9-20
0.426
PET-UNK-3e029fdc-1
0.426
JAG-UCB-c61058a9-44
0.421
BRU-THA-a358fbdd-5
0.419
NAU-LAT-8502cac5-5
0.419
NAU-LAT-8502cac5-8
0.418
JOH-UNI-d0d90dc1-1
0.417
NAU-LAT-8502cac5-16
0.415
ANT-OPE-66a89c65-1
0.413
BEN-DND-c852c98b-7
0.412
EDG-MED-fe7487f8-10
0.404
ERI-UCB-9c7ec71b-1
0.404
JOH-UNI-9ad7e798-1
0.404
JAN-GHE-f4ca5a00-4
0.404
RAL-THA-3d7a794f-2
0.402
EDG-MED-4b32601a-1
0.402
EDG-MED-fe7487f8-2
0.402
EDG-MED-fe7487f8-11
0.402
JAG-UCB-52b62a6f-11
0.402
MAT-POS-a2421bb6-4
0.398
EDG-MED-fe7487f8-5
0.398
MIC-UNK-deda7a44-6
0.398
JAG-UCB-52b62a6f-2
0.396
ROB-UNI-569bc02e-7
0.396
ANT-OPE-3d7cb11b-1
0.396
JAN-GHE-299e5c7e-4
0.392
JAN-GHE-299e5c7e-5
0.392
MIC-UNK-deda7a44-7
0.390
MAT-POS-a3f7f96a-2
0.389
JAG-UCB-c61058a9-38
0.388
JAG-UCB-c61058a9-2
0.388
JAG-UCB-c61058a9-12
0.388
JAG-UCB-c61058a9-15
0.387
NAU-LAT-8502cac5-3
0.385
NAU-LAT-8502cac5-15
0.385