Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@@H]1CC[C@@H](O)c2ccc(Cl)cc21 |
MW: | 332.1 |
Fraction sp3: | 0.44 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 80.04 |
cLogP: | 2.82 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JAG-UCB-119787ef-1
0.595
MAT-POS-968e8d9c-1
0.595
JAG-UCB-a3ef7265-20
0.595
EDG-MED-fe7487f8-4
0.582
RAL-THA-5ed3c24e-1
0.582
NAU-LAT-8502cac5-2
0.577
MIC-UNK-deda7a44-5
0.577
JAG-UCB-c61058a9-18
0.577
RAL-THA-5ed3c24e-3
0.556
EDG-MED-fe7487f8-5
0.548
ERI-UCB-9c7ec71b-4
0.542
RAL-THA-f8a0f917-3
0.536
EDG-MED-fe7487f8-11
0.536
MIK-NEW-7f99bfc4-1
0.536
RAL-THA-5ed3c24e-2
0.524
BRU-THA-a358fbdd-7
0.506
EDG-MED-fe7487f8-10
0.506
EDG-MED-fe7487f8-8
0.506
ERI-UCB-a38d41be-1
0.506
MAT-POS-e478a234-1
0.506
BAR-COM-ace1b61b-1
0.506
ADA-UCB-b1b30a00-7
0.506
ROB-UNI-569bc02e-1
0.506
EDJ-MED-fb79a796-2
0.489
EDG-MED-fe7487f8-2
0.483
EDG-MED-4b32601a-1
0.483
EDJ-MED-fb79a796-1
0.473
BAR-COM-ace1b61b-4
0.473
NAU-LAT-8502cac5-8
0.470
NAU-LAT-e1818702-3
0.469
JAN-GHE-299e5c7e-5
0.467
BAR-COM-ace1b61b-2
0.467
JAG-UCB-c61058a9-17
0.465
JAG-UCB-c61058a9-21
0.465
BRU-THA-a358fbdd-3
0.465
EDJ-MED-fb79a796-3
0.464
ANT-OPE-7b52af4b-1
0.463
JAG-UCB-c61058a9-39
0.463
BAR-COM-ace1b61b-3
0.462
EDG-MED-fe7487f8-3
0.455
JOH-UNI-d0d90dc1-3
0.455
JAG-UCB-c61058a9-34
0.453
EDJ-MED-2c295496-1
0.452
EDJ-MED-0e996074-1
0.452
JAN-GHE-299e5c7e-4
0.452
NAU-LAT-8502cac5-3
0.448
EDG-MED-a20b5824-1
0.448
RAL-THA-6ca1b233-3
0.448
BAR-COM-df4db19c-1
0.448
JAG-UCB-c61058a9-40
0.448
ALP-POS-beec22ab-1
0.448
ADA-UCB-b1b30a00-10
0.448
JAG-UCB-c61058a9-19
0.447
JAN-GHE-f4ca5a00-6
0.439
RAL-THA-6ca1b233-2
0.438
RAL-THA-6ca1b233-1
0.438
JAN-GHE-f4ca5a00-12
0.438
NAU-LAT-e1818702-1
0.438
ANT-OPE-06da2058-1
0.437
ANT-OPE-3d7cb11b-3
0.433
RAL-THA-6ca1b233-4
0.433
EDG-MED-4b32601a-2
0.433
EDG-MED-fe7487f8-1
0.433
JAN-GHE-f4ca5a00-4
0.420
JOH-UNI-9ad7e798-1
0.420
ERI-UCB-9c7ec71b-1
0.420
JAG-UCB-c61058a9-35
0.419
BRU-CON-67e07230-1
0.417
JAG-UCB-c61058a9-38
0.417
NAU-LAT-e1818702-2
0.417
NAU-LAT-e1818702-4
0.417
JAG-UCB-c61058a9-8
0.416
RAL-THA-f8a0f917-1
0.416
NAU-LAT-8502cac5-4
0.415
JAG-UCB-c61058a9-37
0.412
JOH-UNI-04a01eac-1
0.411
JAG-UCB-c61058a9-32
0.411
RAL-THA-f8a0f917-2
0.407
NAU-LAT-8502cac5-5
0.404
BRU-THA-a358fbdd-5
0.404
NAU-LAT-e1818702-6
0.402
JOH-UNI-766085ab-1
0.402
ANT-OPE-3d7cb11b-4
0.400
RAL-THA-b74298ba-1
0.393
NAU-LAT-e1818702-5
0.393
JAN-GHE-f4ca5a00-11
0.389
EDG-MED-fe7487f8-6
0.387
BRU-THA-a358fbdd-4
0.387
MIK-NEW-9ae4bfeb-1
0.387
JAG-UCB-c61058a9-12
0.387
RAL-THA-b74298ba-3
0.385
EDG-MED-fe7487f8-9
0.385
JAN-GHE-299e5c7e-1
0.379
EDG-MED-fe7487f8-7
0.375
ANT-OPE-66a89c65-2
0.374
RAL-THA-b74298ba-2
0.372
JAG-UCB-c61058a9-15
0.371
NAU-LAT-8502cac5-11
0.370
EDG-MED-fe7487f8-14
0.370
PAU-WIS-d4065696-3
0.366