Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21 |
MW: | 319.08 |
Fraction sp3: | 0.36 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 72.28 |
cLogP: | 2.7 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JAN-GHE-f4ca5a00-4
1.000
JOH-UNI-9ad7e798-1
1.000
JAG-UCB-c61058a9-12
0.610
JAG-UCB-119787ef-1
0.518
JAG-UCB-a3ef7265-20
0.518
MAT-POS-968e8d9c-1
0.518
BEN-DND-f2e727cd-1
0.494
NAU-LAT-8502cac5-3
0.483
NAU-LAT-8502cac5-2
0.482
MIC-UNK-deda7a44-5
0.482
JAG-UCB-c61058a9-18
0.482
ERI-UCB-9c7ec71b-4
0.472
EDG-MED-fe7487f8-7
0.467
EDG-MED-fe7487f8-6
0.467
MIK-NEW-9ae4bfeb-1
0.467
BRU-THA-a358fbdd-4
0.467
JOH-UNI-766085ab-1
0.467
JAG-UCB-c61058a9-8
0.466
JAN-GHE-f4ca5a00-3
0.457
MIK-NEW-7f99bfc4-1
0.451
EDG-MED-fe7487f8-11
0.451
RAL-THA-f8a0f917-3
0.451
JAN-GHE-f4ca5a00-5
0.447
ADA-UCB-b1b30a00-7
0.442
ROB-UNI-569bc02e-1
0.442
EDG-MED-fe7487f8-8
0.440
JAN-GHE-f4ca5a00-12
0.439
NAU-LAT-e1818702-1
0.439
PAU-WIS-d4065696-3
0.439
JAN-GHE-299e5c7e-4
0.438
EDG-MED-4b32601a-1
0.435
EDG-MED-fe7487f8-2
0.435
MIC-UNK-4ce148f7-2
0.434
MIC-UNK-4ce148f7-3
0.434
RAL-THA-6ca1b233-3
0.433
RAL-THA-f8a0f917-1
0.433
JAG-UCB-c61058a9-17
0.433
BRU-THA-a358fbdd-3
0.433
JOH-UNI-04a01eac-1
0.429
JAN-GHE-299e5c7e-1
0.426
ERI-UCB-a38d41be-1
0.426
EDG-MED-fe7487f8-3
0.424
RAL-THA-f8a0f917-2
0.424
JAN-GHE-299e5c7e-5
0.423
JAG-UCB-c61058a9-34
0.422
MIC-UNK-4ce148f7-1
0.422
JAN-GHE-299e5c7e-3
0.420
EDJ-MED-2c295496-1
0.420
EDJ-MED-0e996074-1
0.420
NAU-LAT-e1818702-2
0.419
EDG-MED-a20b5824-1
0.418
EDG-MED-fe7487f8-5
0.415
MIC-UNK-deda7a44-3
0.413
MIC-UNK-deda7a44-2
0.413
NAU-LAT-e1818702-5
0.411
EDG-MED-fe7487f8-13
0.411
NIR-WEI-acbd6416-1
0.411
MIC-UNK-4ce148f7-4
0.410
ADA-UCB-b1b30a00-5
0.410
MIC-UNK-deda7a44-1
0.410
JOH-UNI-d0d90dc1-3
0.409
RAL-THA-6ca1b233-2
0.409
RAL-THA-6ca1b233-1
0.409
EDG-MED-fe7487f8-10
0.407
JAG-UCB-c61058a9-35
0.406
ANT-OPE-3d7cb11b-3
0.404
EDG-MED-4b32601a-2
0.404
EDG-MED-fe7487f8-1
0.404
RAL-THA-6ca1b233-4
0.404
JAN-GHE-299e5c7e-2
0.404
EDG-MED-fe7487f8-14
0.402
JAG-UCB-c61058a9-21
0.402
JAG-UCB-c61058a9-19
0.400
JAG-UCB-c61058a9-37
0.400
ANT-OPE-06da2058-1
0.391
NAU-LAT-64bf4c5d-4
0.391
EDG-MED-fe7487f8-4
0.391
RAL-THA-5ed3c24e-1
0.391
MIC-UNK-deda7a44-4
0.391
NAU-LAT-e1818702-6
0.389
MIC-UNK-deda7a44-8
0.387
RAL-THA-5ed3c24e-3
0.387
BRU-THA-a358fbdd-6
0.387
NAU-LAT-e1818702-3
0.386
NAU-LAT-e1818702-4
0.386
BRU-CON-67e07230-1
0.386
EDJ-MED-fb79a796-2
0.386
BAR-COM-ace1b61b-1
0.381
JOH-UNI-ea1df7a8-1
0.381
RAL-THA-5ed3c24e-2
0.379
MIC-UNK-deda7a44-9
0.377
JAN-GHE-f4ca5a00-11
0.376
JAN-GHE-f4ca5a00-6
0.375
BRU-THA-a358fbdd-7
0.374
ANT-OPE-3d7cb11b-4
0.372
JAG-UCB-c61058a9-32
0.370
JOH-UNI-d0d90dc1-2
0.367
MAT-POS-e478a234-1
0.367
BAR-COM-ace1b61b-2
0.366
RAL-THA-b74298ba-1
0.366