Molecular Properties | |
SMILES: | O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1 |
MW: | 290.09 |
Fraction sp3: | 0.36 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 59.81 |
cLogP: | 2.84 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-1
NAU-LAT-e1818702-1
0.697
JAN-GHE-f4ca5a00-12
0.697
BRU-CON-67e07230-1
0.506
JAN-GHE-f4ca5a00-11
0.488
NAU-LAT-e1818702-6
0.487
NAU-LAT-e1818702-3
0.487
NAU-LAT-e1818702-4
0.487
JAG-UCB-c61058a9-8
0.482
NAU-LAT-e1818702-5
0.476
JAG-UCB-c61058a9-12
0.432
ALP-POS-f13221e1-4
0.430
PET-UNK-8df914d1-5
0.430
ALP-POS-f13221e1-3
0.427
JAG-UCB-a3ef7265-17
0.427
NAU-LAT-e1818702-7
0.427
ERI-UCB-9c7ec71b-1
0.419
JAN-GHE-f4ca5a00-4
0.419
JOH-UNI-9ad7e798-1
0.419
JAN-GHE-299e5c7e-3
0.417
NAU-LAT-8502cac5-3
0.414
MIC-UNK-deda7a44-4
0.413
NAU-LAT-8502cac5-2
0.412
MIC-UNK-deda7a44-5
0.412
JAG-UCB-c61058a9-18
0.412
ANT-OPE-bf404da3-1
0.402
EDG-MED-fe7487f8-4
0.402
MIC-UNK-4ce148f7-2
0.402
RAL-THA-5ed3c24e-3
0.398
MIC-UNK-deda7a44-2
0.396
EDG-MED-fe7487f8-5
0.396
JAG-UCB-c61058a9-31
0.396
JAG-UCB-a3ef7265-19
0.395
JAN-GHE-f4ca5a00-16
0.395
MIC-UNK-4ce148f7-4
0.392
RAL-THA-5ed3c24e-2
0.389
EDG-MED-fe7487f8-7
0.387
EDG-MED-fe7487f8-10
0.386
RAL-THA-5ed3c24e-1
0.386
JAN-GHE-f4ca5a00-6
0.386
EDG-MED-fe7487f8-2
0.385
EDG-MED-fe7487f8-6
0.385
EDG-MED-fe7487f8-11
0.385
MIK-NEW-9ae4bfeb-1
0.385
BRU-THA-a358fbdd-4
0.385
RAL-THA-f8a0f917-3
0.385
JOH-UNI-766085ab-1
0.385
EDG-MED-4b32601a-1
0.385
MIK-NEW-7f99bfc4-1
0.385
MAT-POS-968e8d9c-1
0.382
JAG-UCB-119787ef-1
0.382
JAG-UCB-a3ef7265-20
0.382
NAU-LAT-e1818702-8
0.381
NAU-LAT-e1818702-9
0.381
JAN-GHE-299e5c7e-1
0.376
JAN-GHE-299e5c7e-4
0.375
MIC-UNK-4ce148f7-3
0.374
MIC-UNK-deda7a44-3
0.369
EDJ-MED-fb79a796-1
0.367
EDJ-MED-fb79a796-2
0.367
JAG-UCB-c61058a9-19
0.364
NAU-LAT-8502cac5-4
0.361
JAN-GHE-299e5c7e-5
0.361
ADA-UCB-b1b30a00-9
0.360
VLA-UNK-411a133b-2
0.359
JAN-GHE-299e5c7e-2
0.357
JAG-UCB-a3ef7265-15
0.354
NAU-LAT-e1818702-11
0.353
JAG-UCB-c61058a9-15
0.352
BRU-THA-a358fbdd-7
0.352
BRU-THA-a358fbdd-1
0.352
RAL-THA-6ca1b233-3
0.352
JAN-GHE-5a013bed-5
0.351
ALP-POS-8b8a49e1-7
0.351
PAU-WIS-d4065696-3
0.350
MIC-UNK-4ce148f7-1
0.350
MIC-UNK-deda7a44-9
0.348
MAT-POS-e478a234-1
0.347
EDG-MED-0da5ad92-15
0.346
MIC-UNK-deda7a44-8
0.345
ANT-OPE-7b52af4b-1
0.345
RAL-THA-6ca1b233-2
0.344
ERI-UCB-9c7ec71b-4
0.344
JAN-GHE-f4ca5a00-14
0.341
EDJ-MED-239d8ca5-1
0.341
BRU-THA-a358fbdd-5
0.341
NAU-LAT-8502cac5-5
0.341
BRU-THA-a358fbdd-2
0.341
ADA-UCB-b1b30a00-5
0.340
MIC-UNK-deda7a44-1
0.340
PET-UNK-158bee2a-2
0.338
VLA-UNK-411a133b-1
0.338
PET-UNK-8df914d1-4
0.338
EDJ-MED-0e996074-1
0.337
NAU-LAT-8502cac5-8
0.337
EDJ-MED-2c295496-1
0.337
RAL-THA-f8a0f917-1
0.337
JAG-UCB-c61058a9-17
0.337
BRU-THA-a358fbdd-3
0.337
BRU-THA-a358fbdd-6
0.337
BAR-COM-ace1b61b-4
0.337