Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@]12C[C@H]1COc1ccc(Cl)cc12 |
MW: | 330.09 |
Fraction sp3: | 0.44 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 69.04 |
cLogP: | 2.56 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JAN-GHE-299e5c7e-2
0.706
BRU-THA-a358fbdd-4
0.551
MIK-NEW-9ae4bfeb-1
0.551
JOH-UNI-766085ab-1
0.551
EDG-MED-fe7487f8-6
0.551
EDG-MED-fe7487f8-7
0.549
PAU-WIS-d4065696-3
0.531
ADA-UCB-dc2b944c-4
0.526
NAU-LAT-8502cac5-2
0.500
MIC-UNK-deda7a44-5
0.500
JAG-UCB-c61058a9-18
0.500
MIC-UNK-4ce148f7-1
0.495
MIC-UNK-4ce148f7-2
0.495
MIC-UNK-4ce148f7-3
0.495
MIC-UNK-deda7a44-2
0.471
MIC-UNK-deda7a44-3
0.471
MIC-UNK-deda7a44-8
0.468
MIC-UNK-deda7a44-1
0.467
ADA-UCB-b1b30a00-5
0.467
MIC-UNK-4ce148f7-4
0.467
JOH-UNI-d0d90dc1-2
0.458
EDG-MED-fe7487f8-2
0.453
EDG-MED-4b32601a-1
0.453
NAU-LAT-8502cac5-3
0.452
MIC-UNK-deda7a44-4
0.445
MIC-UNK-deda7a44-9
0.442
JAN-GHE-299e5c7e-4
0.440
JAN-GHE-299e5c7e-5
0.440
MAT-POS-968e8d9c-1
0.436
JAG-UCB-a3ef7265-20
0.436
JAG-UCB-119787ef-1
0.436
JAN-GHE-f4ca5a00-4
0.426
ERI-UCB-9c7ec71b-1
0.426
JOH-UNI-9ad7e798-1
0.426
BRU-THA-a358fbdd-6
0.421
NAU-LAT-e1818702-5
0.415
NAU-LAT-e1818702-6
0.409
RAL-THA-f8a0f917-3
0.408
MIK-NEW-7f99bfc4-1
0.408
EDG-MED-fe7487f8-11
0.408
JAG-UCB-c61058a9-12
0.408
JAG-UCB-c61058a9-8
0.406
ERI-UCB-9c7ec71b-4
0.398
BRU-THA-a358fbdd-2
0.396
BRU-THA-a358fbdd-1
0.392
JAG-UCB-c61058a9-19
0.389
MIC-UNK-f792ef5d-1
0.387
MIC-UNK-89b52b17-3
0.387
EDG-MED-fe7487f8-8
0.384
EDG-MED-fe7487f8-10
0.381
JAN-GHE-299e5c7e-3
0.379
NAU-LAT-e1818702-1
0.378
JAN-GHE-f4ca5a00-12
0.378
BRU-CON-67e07230-1
0.376
NAU-LAT-e1818702-2
0.376
JAG-UCB-c61058a9-31
0.376
ADA-UCB-b1b30a00-7
0.375
ROB-UNI-569bc02e-1
0.375
RAL-THA-5ed3c24e-1
0.367
JAN-GHE-f4ca5a00-11
0.367
JAG-UCB-c61058a9-15
0.365
EDG-MED-fe7487f8-14
0.364
NAU-LAT-e1818702-3
0.362
NAU-LAT-e1818702-4
0.362
ERI-UCB-a38d41be-1
0.359
JOH-UNI-04a01eac-2
0.359
JOH-UNI-d0d90dc1-3
0.356
RAL-THA-5ed3c24e-2
0.356
RAL-THA-6ca1b233-1
0.356
EDG-MED-fe7487f8-4
0.354
JAG-UCB-c61058a9-34
0.354
JAN-GHE-f4ca5a00-6
0.351
RAL-THA-6ca1b233-3
0.350
JAG-UCB-c61058a9-17
0.350
JAG-UCB-c61058a9-21
0.350
BRU-THA-a358fbdd-3
0.350
RAL-THA-f8a0f917-1
0.350
RAL-THA-5ed3c24e-3
0.350
NAU-LAT-8502cac5-6
0.350
JOH-UNI-04a01eac-1
0.347
BAR-COM-ace1b61b-1
0.346
EDG-MED-fe7487f8-13
0.343
EDG-MED-fe7487f8-3
0.343
RAL-THA-6ca1b233-2
0.343
RAL-THA-f8a0f917-2
0.343
BAR-COM-ace1b61b-3
0.343
NAU-LAT-8502cac5-5
0.340
BRU-THA-a358fbdd-5
0.340
EDJ-MED-fb79a796-2
0.339
EDJ-MED-0e996074-1
0.337
BRU-THA-a358fbdd-7
0.337
EDJ-MED-2c295496-1
0.337
EDG-MED-a20b5824-1
0.337
EDG-MED-fe7487f8-5
0.337
MAT-POS-e478a234-1
0.333
EDG-MED-fe7487f8-12
0.333
JAG-UCB-c61058a9-35
0.330
NAU-LAT-8502cac5-4
0.330
EDJ-MED-fb79a796-1
0.327
VLA-UCB-53bdeed6-4
0.327