Molecular Properties | |
SMILES: | Clc1ccc2c(c1)[C@@H](CNc1nncn1C1CC1)CCO2 |
MW: | 304.11 |
Fraction sp3: | 0.47 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 51.97 |
cLogP: | 3.24 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JAG-UCB-119787ef-1
0.506
JAG-UCB-a3ef7265-20
0.506
EDG-MED-fe7487f8-14
0.506
MAT-POS-968e8d9c-1
0.506
MAK-UNK-919546f0-7
0.475
ERI-UCB-9c7ec71b-4
0.461
NAU-LAT-8502cac5-2
0.453
MIC-UNK-deda7a44-5
0.453
JAG-UCB-c61058a9-18
0.453
ADA-UCB-b1b30a00-7
0.447
ROB-UNI-569bc02e-1
0.447
EDG-MED-fe7487f8-8
0.444
EDG-MED-fe7487f8-15
0.443
JAN-GHE-299e5c7e-5
0.442
ERI-UCB-a38d41be-1
0.430
JOH-UNI-d0d90dc1-3
0.429
JAN-GHE-299e5c7e-4
0.427
EDG-MED-fe7487f8-2
0.424
EDG-MED-4b32601a-1
0.424
JAG-UCB-c61058a9-21
0.422
ERI-UCB-9c7ec71b-1
0.411
JAN-GHE-f4ca5a00-4
0.411
JOH-UNI-9ad7e798-1
0.411
JAG-UCB-c61058a9-12
0.409
ERI-UCB-9c7ec71b-3
0.407
JAG-UCB-c61058a9-32
0.402
RAL-THA-b74298ba-1
0.400
EDG-MED-fe7487f8-10
0.396
JOH-UNI-766085ab-1
0.394
RAL-THA-b74298ba-2
0.394
EDG-MED-fe7487f8-11
0.394
MIK-NEW-9ae4bfeb-1
0.394
BRU-THA-a358fbdd-4
0.394
EDG-MED-fe7487f8-6
0.394
RAL-THA-b74298ba-3
0.391
EDG-MED-fe7487f8-9
0.391
JAG-UCB-c61058a9-8
0.391
RAL-THA-b74298ba-4
0.385
JAN-GHE-f4ca5a00-22
0.383
EDG-MED-fe7487f8-7
0.381
JAG-UCB-c61058a9-34
0.380
RAL-THA-f8a0f917-3
0.379
MIK-NEW-7f99bfc4-1
0.379
PAU-WIS-d4065696-1
0.378
JAG-UCB-c61058a9-17
0.376
BRU-THA-a358fbdd-3
0.376
NAU-LAT-8502cac5-3
0.376
NAU-LAT-8502cac5-11
0.376
RAL-THA-6ca1b233-3
0.376
JAG-UCB-c61058a9-36
0.372
PET-UNK-3e029fdc-1
0.372
RAL-THA-3d7a794f-1
0.372
PAU-WIS-d4065696-2
0.370
RAL-THA-6ca1b233-2
0.368
NAU-LAT-28398581-7
0.366
RAL-THA-04c5403f-2
0.364
MAT-UCB-70f7c0f7-6
0.364
JAN-GHE-299e5c7e-3
0.363
EDG-MED-a20b5824-1
0.362
NAU-LAT-8502cac5-15
0.362
JAG-UCB-c61058a9-22
0.358
MIC-UNK-4ce148f7-2
0.356
MIC-UNK-4ce148f7-3
0.356
RAL-THA-6ca1b233-1
0.354
JAG-UCB-c61058a9-44
0.354
EDG-MED-fe7487f8-3
0.354
JAG-UCB-c61058a9-35
0.354
MIC-UNK-deda7a44-2
0.352
RAL-THA-5ed3c24e-1
0.351
EDG-MED-4b32601a-2
0.351
RAL-THA-6ca1b233-4
0.351
ANT-OPE-3d7cb11b-3
0.351
EDG-MED-fe7487f8-1
0.351
LON-WEI-0a73fcb8-4
0.350
JAG-UCB-c61058a9-37
0.350
EDJ-MED-2c295496-1
0.348
EDJ-MED-0e996074-1
0.348
JAG-UCB-c61058a9-41
0.347
RAL-THA-5ed3c24e-3
0.347
NAU-LAT-28398581-1
0.347
JAG-UCB-52b62a6f-2
0.347
ROB-UNI-569bc02e-7
0.347
PAU-WIS-d4065696-3
0.346
MIC-UNK-4ce148f7-1
0.346
IND-SYN-6c8299e8-6
0.345
JAN-GHE-299e5c7e-1
0.343
DAR-DIA-bd041b9b-31
0.342
RAL-THA-f8a0f917-2
0.340
MIC-UNK-deda7a44-3
0.339
MAK-UNK-919546f0-6
0.337
EDG-MED-fe7487f8-4
0.337
JAG-UCB-c61058a9-2
0.337
MIC-UNK-4ce148f7-4
0.336
ADA-UCB-b1b30a00-5
0.336
MIC-UNK-deda7a44-1
0.336
RAL-THA-f8a0f917-1
0.333
EDG-MED-fe7487f8-5
0.333
BAR-COM-ace1b61b-1
0.330
JOH-UNI-04a01eac-1
0.330
JAG-UCB-c61058a9-19
0.330