Molecular Properties | |
SMILES: | C[C@@H]1COc2ccc(C#N)cc2[C@@H]1C(=O)Nc1cncc2ccccc12 |
MW: | 343.13 |
Fraction sp3: | 0.19 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 75.01 |
cLogP: | 3.86 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-0d514e7d-11
1.000
ADA-UCB-dc2b944c-14
0.738
MAT-POS-8a69d52e-5
0.738
MAT-POS-8a69d52e-6
0.738
ADA-UCB-dc2b944c-13
0.738
MAT-POS-8a69d52e-7
0.738
EDJ-MED-e4b030d8-11
0.738
MAT-POS-8a69d52e-4
0.738
BRU-THA-01b12488-1
0.738
ROB-UNI-8bf7c232-1
0.659
RAL-THA-05e671eb-7
0.598
DAR-DIA-6a508060-3
0.598
ALF-EVA-5b152d2f-6
0.552
DAR-DIA-0d514e7d-19
0.551
DAR-DIA-0d514e7d-7
0.545
BEN-BAS-5c03e89e-1
0.542
DAR-DIA-0d514e7d-2
0.541
DAR-DIA-0d514e7d-1
0.541
DAR-DIA-0d514e7d-9
0.535
DAR-DIA-0d514e7d-18
0.535
DAR-DIA-0d514e7d-17
0.535
DAR-DIA-0d514e7d-6
0.530
DAR-DIA-0d514e7d-15
0.529
DAR-DIA-0d514e7d-35
0.527
DAR-DIA-0d514e7d-34
0.527
DAR-DIA-0d514e7d-24
0.525
MAK-UNK-8be7dca9-3
0.520
EDJ-MED-e4b030d8-6
0.520
DAR-DIA-0d514e7d-13
0.520
DAR-DIA-0d514e7d-23
0.520
RAL-THA-05e671eb-15
0.510
DAR-DIA-0d514e7d-4
0.510
DAR-DIA-0d514e7d-5
0.510
DAR-DIA-0d514e7d-16
0.510
DAR-DIA-0d514e7d-21
0.509
ALF-EVA-ced740bd-4
0.505
DAR-DIA-0d514e7d-12
0.505
DAR-DIA-0d514e7d-14
0.500
DAR-DIA-0d514e7d-20
0.500
DAR-DIA-0d514e7d-22
0.500
DAR-DIA-0d514e7d-10
0.491
ADA-UCB-dc2b944c-15
0.490
DAR-DIA-0d514e7d-3
0.490
MAT-POS-bbbbc21a-2
0.489
MAT-POS-f7918075-2
0.489
EDJ-MED-12c115cc-1
0.489
EDJ-MED-12c115cc-2
0.489
ROB-UNI-7b37d95b-1
0.480
DAR-DIA-0d514e7d-33
0.470
RAL-THA-05e671eb-36
0.460
ADA-UCB-dc2b944c-16
0.460
MAT-POS-2e8b2191-2
0.460
EDJ-MED-e4b030d8-12
0.455
MAT-POS-8e4737f4-2
0.455
RAL-THA-05e671eb-24
0.455
RAL-THA-05e671eb-8
0.451
VLA-UCB-1dbca3b4-16
0.450
ADA-UCB-dc2b944c-5
0.450
RAL-THA-05e671eb-5
0.450
RAL-THA-05e671eb-1
0.448
VLA-UNK-9a7dc93f-4
0.447
DAR-DIA-0d514e7d-28
0.447
DAR-DIA-0d514e7d-29
0.447
RAL-THA-2d450e86-5
0.444
ALP-POS-fe871b40-1
0.442
RAL-THA-05e671eb-20
0.442
DAR-DIA-6a508060-8
0.441
ADA-UCB-dc2b944c-7
0.440
MAT-POS-f7918075-1
0.440
DAR-DIA-0d514e7d-36
0.440
MAT-POS-b3e365b9-2
0.440
MAT-POS-b3e365b9-1
0.440
VLA-UCB-1dbca3b4-15
0.440
RAL-THA-05e671eb-4
0.440
MAT-POS-11b63608-1
0.436
MAR-UCB-6ab2ec87-2
0.434
MAT-POS-777f5926-1
0.431
MAT-POS-22e8b45a-4
0.431
PET-UNK-c0891748-6
0.431
PET-UNK-c0891748-12
0.431
FRA-DIA-0fa076fe-2
0.429
RAL-THA-05e671eb-31
0.429
ALP-POS-fe871b40-13
0.429
ALP-POS-d3acb8cc-2
0.427
ALP-POS-d3acb8cc-4
0.427
EDJ-MED-e4b030d8-3
0.427
ALP-POS-d3acb8cc-1
0.427
MAT-POS-8a69d52e-1
0.427
MAT-POS-8a69d52e-2
0.427
MAT-POS-8a69d52e-3
0.427
ALF-EVA-5b152d2f-1
0.427
EDJ-MED-e4b030d8-2
0.427
ALP-POS-d3acb8cc-3
0.427
FRA-DIA-0fa076fe-1
0.427
FRA-DIA-c7e803f4-1
0.427
DAR-DIA-5ff57136-1
0.426
DAR-DIA-5ff57136-2
0.426
RAL-THA-05e671eb-34
0.426
BEN-BAS-5c03e89e-2
0.423
RAL-THA-05e671eb-6
0.423