Molecular Properties | |
SMILES: | CCn1ncc2c(NC(=O)C3CCOc4cc(Cl)c(Cl)cc43)nncc21 |
MW: | 391.06 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 81.93 |
cLogP: | 3.66 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JUL-TUD-06b2044f-61
0.625
JUL-TUD-06b2044f-62
0.515
RYA-UNI-6d7114fd-1
0.436
RAL-THA-05e671eb-2
0.436
ALP-POS-869ac754-1
0.436
VLA-UNK-56836b69-4
0.436
BEN-DND-02317c5c-2
0.431
ROB-UNI-6ee2df8c-1
0.431
JOH-UNI-1b27fa5e-2
0.419
JUL-TUD-06b2044f-8
0.365
PET-UNK-f4e47ebd-7
0.365
EDJ-MED-611d11e7-9
0.363
MAT-POS-96f51285-3
0.363
JUL-TUD-06b2044f-10
0.359
ALP-UNI-3735e77e-3
0.358
RAL-THA-05e671eb-11
0.358
JOH-UNI-1b27fa5e-3
0.355
RAL-THA-05e671eb-9
0.355
PET-UNK-f4e47ebd-8
0.353
EDJ-MED-611d11e7-12
0.351
MAT-POS-a5ef2d74-1
0.351
MAT-POS-ec6d90b7-3
0.351
PET-UNK-f4e47ebd-5
0.351
MAT-POS-96f51285-4
0.351
EDJ-MED-611d11e7-3
0.351
JOH-UNI-f51e3bbc-2
0.348
RAL-THA-b74298ba-2
0.346
MAT-POS-a13804f0-2
0.342
MAT-POS-96f51285-5
0.342
MAT-POS-ec6d90b7-7
0.342
EDJ-MED-611d11e7-6
0.342
PET-UNK-f4e47ebd-6
0.342
RAL-THA-05e671eb-10
0.342
MAT-POS-a13804f0-3
0.342
ALP-POS-d91e0300-1
0.342
ALP-POS-fe871b40-9
0.342
PET-UNK-03fd2068-2
0.336
RAL-THA-3d7a794f-3
0.333
JOH-UNI-1b27fa5e-1
0.330
JAG-UCB-c61058a9-32
0.330
BEN-DND-02317c5c-4
0.330
JAG-UCB-c61058a9-41
0.330
TET-ENA-1a76f195-1
0.328
PET-UNK-b38839dc-5
0.328
PET-UNK-158bee2a-7
0.327
JOH-SUS-a69c159d-1
0.324
NAU-LAT-8502cac5-13
0.324
ADA-UCB-dc2b944c-12
0.324
RAL-THA-b74298ba-1
0.324
JUL-TUD-06b2044f-66
0.324
JAG-UCB-52b62a6f-14
0.322
JAG-UCB-52b62a6f-10
0.322
RUB-POS-1325a9ea-10
0.322
MAT-POS-500f4700-1
0.321
JAG-UCB-c61058a9-16
0.321
JAG-UCB-52b62a6f-16
0.319
MAT-POS-a2421bb6-4
0.318
NAU-LAT-8502cac5-16
0.318
EDG-MED-fe7487f8-9
0.318
JAG-UCB-c61058a9-21
0.318
RAL-THA-b74298ba-3
0.318
VLA-UCB-53bdeed6-2
0.318
PET-UNK-f4e47ebd-3
0.316
MAT-POS-14f31916-1
0.316
MAT-POS-d8472c4f-6
0.316
RAL-THA-05e671eb-14
0.316
PET-UNK-b38839dc-4
0.314
EDJ-MED-97c1bf5c-4
0.314
MAT-POS-14f31916-2
0.313
MAT-POS-acfe5bae-5
0.313
MAT-POS-f9802937-7
0.313
JUL-TUD-06b2044f-7
0.312
JOH-SUS-a69c159d-2
0.312
RAL-THA-6ca1b233-2
0.312
JOH-UNI-d0d90dc1-3
0.312
LON-WEI-0a73fcb8-6
0.312
JUL-TUD-06b2044f-27
0.311
RAL-THA-3d7a794f-4
0.311
MAT-POS-7ddaf7de-2
0.310
ERI-UCB-8d4e5055-3
0.310
ALF-EVA-ced740bd-1
0.310
JUL-TUD-06b2044f-140
0.309
JAG-UCB-c61058a9-2
0.309
MAT-POS-acfe5bae-1
0.308
MAT-POS-ee5e8e94-2
0.308
JOH-SUS-a69c159d-4
0.307
VLA-UCB-05e51b3f-19
0.307
JAG-UCB-52b62a6f-2
0.307
VLA-UCB-50c39ae8-12
0.307
ALF-EVA-5b152d2f-2
0.307
ADA-UCB-dc2b944c-8
0.307
JAG-UCB-119787ef-1
0.306
EDG-MED-a20b5824-1
0.306
JAG-UCB-a3ef7265-20
0.306
MAT-POS-968e8d9c-1
0.306
MAT-POS-ee5e8e94-1
0.305
PET-UNK-f4e47ebd-4
0.305
MAT-POS-14f31916-3
0.305
PET-UNK-e274cad4-2
0.304
RAL-THA-b74298ba-4
0.304