Molecular Properties | |
SMILES: | Cc1c(C#N)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12 |
MW: | 487.14 |
Fraction sp3: | 0.23 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 112.8 |
cLogP: | 4.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Singel acyclic N-N bonds
DAR-DIA-bd041b9b-7
0.766
DAR-DIA-bd041b9b-33
0.702
DAR-DIA-bd041b9b-9
0.563
DAR-DIA-bd041b9b-32
0.548
DAR-DIA-bd041b9b-6
0.540
DAR-DIA-bd041b9b-12
0.504
DAR-DIA-bd041b9b-13
0.488
DAR-DIA-bd041b9b-23
0.486
DAR-DIA-bd041b9b-2
0.427
TAT-ENA-80bfd3e5-37
0.417
MAT-POS-fa06b69f-9
0.417
DAR-DIA-bd041b9b-8
0.403
DAR-DIA-bd041b9b-30
0.398
DAR-DIA-bd041b9b-10
0.390
DAR-DIA-bd041b9b-24
0.359
DAR-DIA-bd041b9b-11
0.353
DAR-DIA-bd041b9b-27
0.351
DAR-DIA-bd041b9b-15
0.338
DAR-DIA-bd041b9b-5
0.328
DAR-DIA-bd041b9b-22
0.326
JAG-UCB-52b62a6f-6
0.325
DAR-DIA-bd041b9b-14
0.324
DAR-DIA-bd041b9b-1
0.324
UNK-UNK-2ede4078-28
0.317
UNK-UNK-2ede4078-63
0.316
UNK-UNK-2ede4078-1
0.309
DAR-DIA-5ff57136-2
0.309
DAR-DIA-5ff57136-1
0.309
EDJ-MED-e4b030d8-11
0.308
ADA-UCB-dc2b944c-14
0.308
MAT-POS-8a69d52e-5
0.308
BRU-THA-01b12488-1
0.308
ADA-UCB-dc2b944c-13
0.308
MAT-POS-8a69d52e-6
0.308
MAT-POS-8a69d52e-7
0.308
MAT-POS-8a69d52e-4
0.308
EDJ-MED-ba7e64f2-2
0.300
JOH-UNI-f51e3bbc-1
0.300
JAG-UCB-52b62a6f-17
0.300
DAR-DIA-bd041b9b-3
0.299
UNK-UNK-2ede4078-88
0.299
ALP-POS-8b8a49e1-4
0.296
RAL-THA-b00e3cbf-1
0.295
NIR-THE-af15c15d-1
0.294
JAG-UCB-c61058a9-14
0.290
PET-UNK-064639eb-6
0.289
PET-UNK-064639eb-3
0.289
VLA-UCB-05e51b3f-18
0.288
NAU-LAT-b7d8c353-3
0.288
FRA-DIA-e29753f2-1
0.288
VLA-UCB-50c39ae8-11
0.288
JAG-UCB-c61058a9-45
0.288
BEN-DND-b89db3f2-1
0.288
JAN-GHE-f4ca5a00-2
0.286
EDJ-MED-e4b030d8-6
0.285
JOH-UNI-21fd6073-3
0.285
ALF-EVA-a24cc7ce-2
0.285
JAG-UCB-52b62a6f-12
0.284
ALP-POS-8b8a49e1-1
0.282
MIC-UNK-42806bd5-3
0.282
EDJ-MED-12c115cc-1
0.281
EDJ-MED-12c115cc-2
0.281
MAT-POS-bbbbc21a-2
0.281
MAT-POS-f7918075-2
0.281
JAG-UCB-52b62a6f-9
0.280
JOH-SUS-a69c159d-1
0.280
ADA-UCB-dc2b944c-12
0.280
NIR-THE-2069301b-1
0.279
ALP-POS-8b8a49e1-3
0.279
JAG-UCB-52b62a6f-4
0.278
UNK-UNK-2ede4078-92
0.278
DAR-DIA-0d514e7d-35
0.277
EDG-MED-4b32601a-1
0.277
DAR-DIA-0d514e7d-34
0.277
EDG-MED-fe7487f8-2
0.277
JOH-UNI-ea72002d-1
0.277
DAR-DIA-5ff57136-10
0.277
JAG-UCB-52b62a6f-8
0.274
BEN-BAS-5c03e89e-1
0.274
EDJ-MED-ba7e64f2-3
0.274
MAT-POS-b3e365b9-2
0.273
DAR-DIA-b4e9dd8d-6
0.273
DAR-DIA-b4e9dd8d-3
0.273
MAT-POS-b3e365b9-1
0.273
DAR-DIA-b4e9dd8d-1
0.273
JOH-UNI-21fd6073-1
0.273
VLA-UCB-1dbca3b4-15
0.273
MAT-POS-f7918075-1
0.273
NIR-THE-47736cde-2
0.272
MAT-POS-e69ad64a-2
0.272
ALF-EVA-5b152d2f-6
0.272
NIR-THE-47736cde-1
0.272
MAK-UNK-8be7dca9-3
0.272
PET-UNK-064639eb-5
0.271
DAR-DIA-5ff57136-13
0.271
PET-UNK-064639eb-2
0.271
JOH-SUS-a69c159d-2
0.271
VLA-UCB-1dbca3b4-16
0.271
DAR-DIA-5ff57136-12
0.270
DAR-DIA-5ff57136-16
0.270