Molecular Properties | |
SMILES: | CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1 |
MW: | 360.14 |
Fraction sp3: | 0.5 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 69.04 |
cLogP: | 3.8 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDG-MED-fe7487f8-2
0.671
EDG-MED-4b32601a-1
0.671
JAN-GHE-299e5c7e-5
0.644
MIC-UNK-deda7a44-5
0.581
JAG-UCB-c61058a9-18
0.581
NAU-LAT-8502cac5-2
0.581
EDJ-MED-e4b030d8-6
0.551
JAG-UCB-119787ef-1
0.544
JAG-UCB-a3ef7265-20
0.544
MAT-POS-968e8d9c-1
0.544
ERI-UCB-9c7ec71b-4
0.516
EDG-MED-fe7487f8-11
0.495
EDG-MED-fe7487f8-8
0.484
RAL-THA-f8a0f917-3
0.479
MIK-NEW-7f99bfc4-1
0.479
NAU-LAT-8502cac5-3
0.479
ADA-UCB-b1b30a00-7
0.470
ROB-UNI-569bc02e-1
0.470
ERI-UCB-a38d41be-1
0.455
JAN-GHE-299e5c7e-3
0.452
EDG-MED-fe7487f8-6
0.449
MIK-NEW-9ae4bfeb-1
0.449
BRU-THA-a358fbdd-4
0.449
EDG-MED-fe7487f8-14
0.448
JAG-UCB-c61058a9-19
0.447
JAN-GHE-299e5c7e-1
0.440
RAL-THA-6ca1b233-2
0.439
EDG-MED-fe7487f8-10
0.438
ERI-UCB-9c7ec71b-1
0.438
JAN-GHE-f4ca5a00-4
0.438
JOH-UNI-9ad7e798-1
0.438
JOH-UNI-766085ab-1
0.434
JAG-UCB-c61058a9-12
0.434
EDJ-MED-fb79a796-1
0.429
EDJ-MED-fb79a796-2
0.429
EDG-MED-fe7487f8-13
0.427
JOH-UNI-d0d90dc1-3
0.424
RAL-THA-5ed3c24e-2
0.424
EDG-MED-fe7487f8-4
0.423
RAL-THA-5ed3c24e-1
0.423
EDG-MED-fe7487f8-7
0.422
JAN-GHE-299e5c7e-2
0.419
JAG-UCB-c61058a9-17
0.418
EDG-MED-a20b5824-1
0.418
JAG-UCB-c61058a9-21
0.418
BRU-THA-a358fbdd-3
0.418
RAL-THA-5ed3c24e-3
0.418
RAL-THA-6ca1b233-3
0.418
EDG-MED-fe7487f8-5
0.416
ADA-UCB-b1b30a00-5
0.411
MIC-UNK-deda7a44-1
0.411
RAL-THA-f8a0f917-2
0.410
MIC-UNK-4ce148f7-1
0.409
JAG-UCB-c61058a9-34
0.408
JAN-GHE-f4ca5a00-11
0.408
MIC-UNK-4ce148f7-2
0.407
MIC-UNK-4ce148f7-3
0.407
RAL-THA-b74298ba-2
0.406
MAK-UNK-8be7dca9-3
0.406
JAG-UCB-c61058a9-8
0.404
MIC-UNK-deda7a44-9
0.403
JAG-UCB-c61058a9-37
0.402
JAG-UCB-c61058a9-32
0.400
PAU-WIS-d4065696-3
0.398
BAR-COM-ace1b61b-1
0.398
RAL-THA-b74298ba-1
0.398
BAR-COM-ace1b61b-2
0.396
EDG-MED-fe7487f8-3
0.396
RAL-THA-6ca1b233-1
0.396
JAG-UCB-c61058a9-35
0.394
ANT-OPE-06da2058-1
0.394
ANT-OPE-3d7cb11b-3
0.392
EDG-MED-4b32601a-2
0.392
EDG-MED-fe7487f8-1
0.392
RAL-THA-6ca1b233-4
0.392
EDJ-MED-2c295496-1
0.392
EDJ-MED-0e996074-1
0.392
RAL-THA-b74298ba-3
0.390
EDG-MED-fe7487f8-9
0.390
RAL-THA-f8a0f917-1
0.390
MIC-UNK-deda7a44-8
0.390
NAU-LAT-e1818702-3
0.389
MIC-UNK-deda7a44-3
0.389
MIC-UNK-deda7a44-2
0.389
BAR-COM-ace1b61b-4
0.387
JOH-UNI-04a01eac-1
0.386
RAL-THA-b74298ba-4
0.385
MAT-POS-e478a234-1
0.385
EDJ-MED-fb79a796-3
0.384
NAU-LAT-8502cac5-5
0.380
BRU-THA-a358fbdd-5
0.380
EDG-MED-fe7487f8-15
0.380
JAG-UCB-c61058a9-38
0.380
NAU-LAT-e1818702-1
0.376
JAN-GHE-f4ca5a00-12
0.376
JAG-UCB-c61058a9-1
0.376
BRU-THA-a358fbdd-6
0.376
JAG-UCB-47403a7c-1
0.376
BRU-CON-67e07230-1
0.375
JAG-UCB-c61058a9-31
0.375