Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@H]1OCCc2ccc(Cl)cc21 |
MW: | 318.09 |
Fraction sp3: | 0.4 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 69.04 |
cLogP: | 2.52 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
RAL-THA-5ed3c24e-1
0.600
MAT-POS-968e8d9c-1
0.536
JAG-UCB-119787ef-1
0.536
JAG-UCB-a3ef7265-20
0.536
EDG-MED-fe7487f8-11
0.517
JAN-GHE-299e5c7e-3
0.506
NAU-LAT-8502cac5-2
0.500
MIC-UNK-deda7a44-5
0.500
JAG-UCB-c61058a9-18
0.500
ERI-UCB-9c7ec71b-4
0.489
EDG-MED-fe7487f8-4
0.488
EDG-MED-fe7487f8-5
0.478
EDG-MED-fe7487f8-2
0.467
RAL-THA-f8a0f917-3
0.467
EDG-MED-4b32601a-1
0.467
MIK-NEW-7f99bfc4-1
0.467
RAL-THA-5ed3c24e-3
0.466
NAU-LAT-8502cac5-3
0.466
EDJ-MED-fb79a796-1
0.458
ADA-UCB-b1b30a00-7
0.457
ROB-UNI-569bc02e-1
0.457
EDG-MED-fe7487f8-8
0.456
RAL-THA-5ed3c24e-2
0.456
JAN-GHE-299e5c7e-5
0.453
BAR-COM-ace1b61b-1
0.441
ERI-UCB-a38d41be-1
0.441
JAN-GHE-299e5c7e-4
0.438
EDJ-MED-fb79a796-3
0.436
ANT-OPE-7b52af4b-1
0.430
NAU-LAT-e1818702-5
0.427
MAT-POS-e478a234-1
0.426
BRU-THA-a358fbdd-7
0.420
EDG-MED-fe7487f8-6
0.419
MIK-NEW-9ae4bfeb-1
0.419
BRU-THA-a358fbdd-4
0.419
NAU-LAT-e1818702-3
0.419
BAR-COM-ace1b61b-3
0.418
JAG-UCB-c61058a9-17
0.418
JAG-UCB-c61058a9-21
0.418
BRU-THA-a358fbdd-3
0.418
EDJ-MED-fb79a796-2
0.414
BAR-COM-ace1b61b-4
0.412
JOH-UNI-d0d90dc1-3
0.409
BAR-COM-ace1b61b-2
0.408
JAG-UCB-c61058a9-34
0.407
ERI-UCB-9c7ec71b-1
0.407
JAN-GHE-f4ca5a00-4
0.407
JOH-UNI-9ad7e798-1
0.407
NAU-LAT-e1818702-1
0.405
JAN-GHE-f4ca5a00-12
0.405
JAG-UCB-c61058a9-15
0.404
EDJ-MED-0e996074-1
0.404
EDJ-MED-2c295496-1
0.404
RAL-THA-6ca1b233-4
0.404
JOH-UNI-766085ab-1
0.404
EDG-MED-a20b5824-1
0.402
RAL-THA-6ca1b233-3
0.402
JAG-UCB-c61058a9-8
0.402
NAU-LAT-8502cac5-4
0.400
JAG-UCB-c61058a9-19
0.400
JOH-UNI-04a01eac-1
0.398
EDG-MED-fe7487f8-13
0.396
RAL-THA-6ca1b233-2
0.394
EDG-MED-fe7487f8-3
0.394
RAL-THA-6ca1b233-1
0.394
JAG-UCB-c61058a9-40
0.392
BAR-COM-df4db19c-1
0.392
ALP-POS-beec22ab-1
0.392
ADA-UCB-b1b30a00-10
0.392
JAG-UCB-c61058a9-39
0.392
EDG-MED-fe7487f8-7
0.392
ANT-OPE-06da2058-1
0.391
JAN-GHE-f4ca5a00-6
0.391
JAG-UCB-c61058a9-12
0.389
ANT-OPE-3d7cb11b-3
0.389
EDG-MED-4b32601a-2
0.389
EDG-MED-fe7487f8-1
0.389
RAL-THA-f8a0f917-1
0.387
BRU-CON-67e07230-1
0.386
NAU-LAT-e1818702-2
0.386
NAU-LAT-e1818702-4
0.386
JAG-UCB-c61058a9-32
0.384
PAU-WIS-d4065696-3
0.382
JAN-GHE-299e5c7e-1
0.381
RAL-THA-f8a0f917-2
0.379
JAG-UCB-c61058a9-35
0.378
BRU-THA-a358fbdd-5
0.376
NAU-LAT-8502cac5-5
0.376
JAG-UCB-c61058a9-38
0.376
NAU-LAT-8502cac5-8
0.374
NAU-LAT-e1818702-6
0.374
EDG-MED-fe7487f8-14
0.372
RAL-THA-b74298ba-1
0.366
MIC-UNK-4ce148f7-2
0.365
MIC-UNK-4ce148f7-3
0.365
JAN-GHE-299e5c7e-2
0.363
JAN-GHE-f4ca5a00-11
0.362
MIC-UNK-deda7a44-2
0.361
JAG-UCB-c61058a9-37
0.359
ANT-OPE-3d7cb11b-4
0.358