Molecular Properties | |
SMILES: | N#C/C=C/C(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12 |
MW: | 375.08 |
Fraction sp3: | 0.05 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 82.85 |
cLogP: | 4.33 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
conjugated nitrile group
Acrylonitriles
Activated double bonds (2)
Filter44_michael_acceptor2
Ketone
vinyl michael acceptor1
JOH-UNI-3fc3434e-2
1.000
JOH-UNI-3fc3434e-1
0.651
JOH-UNI-ee5ed7c8-1
0.651
PET-UNK-6314f867-3
0.614
EDJ-MED-6ab52e52-1
0.573
MIC-UNK-51049f1a-6
0.573
MIC-UNK-50cce87d-2
0.573
RUB-POS-1325a9ea-9
0.565
MIC-UNK-50cce87d-4
0.565
RUB-POS-1325a9ea-2
0.560
MIC-UNK-50cce87d-3
0.560
RUB-POS-1325a9ea-3
0.560
MIC-UNK-50cce87d-1
0.560
JOH-UNI-3fc3434e-3
0.552
JOH-UNI-ee5ed7c8-3
0.552
MIC-UNK-668ac5de-1
0.540
MIC-UNK-51049f1a-5
0.540
EDJ-MED-c5ca5386-1
0.523
MAT-POS-8feb6e35-1
0.511
MIC-UNK-7574fcc6-1
0.500
EDJ-MED-c5ca5386-2
0.495
MAT-POS-29385cc1-4
0.489
MAT-POS-8feb6e35-2
0.484
PET-UNK-b1ef24dc-2
0.477
PET-UNK-8df914d1-3
0.464
MAT-POS-c20a539d-5
0.462
PET-UNK-6314f867-2
0.462
PET-UNK-e274cad4-6
0.461
ADA-UCB-6c2cb422-1
0.455
MAT-POS-bb423b95-1
0.449
MAK-UNK-6ca90168-23
0.448
JAN-GHE-5a013bed-10
0.446
PET-UNK-e274cad4-1
0.446
RUB-POS-1325a9ea-14
0.446
RUB-POS-1325a9ea-12
0.444
PET-UNK-b1ef24dc-1
0.444
MIC-UNK-f2576da4-1
0.441
MAT-POS-90fd5f68-38
0.441
MAT-POS-90fd5f68-37
0.441
MAT-POS-bb423b95-8
0.440
JIN-POS-6dc588a4-14
0.440
JIN-POS-6dc588a4-24
0.440
MAT-POS-bb423b95-2
0.440
MAT-POS-f7918075-5
0.440
TRY-UNI-714a760b-3
0.437
ANN-UNI-98d2bf15-3
0.437
JOH-UNI-abfda500-5
0.437
MAT-POS-90fd5f68-1
0.436
ALP-POS-95b75b4d-6
0.435
JIN-POS-6dc588a4-11
0.435
PET-UNK-d899bab6-1
0.432
EDJ-MED-239d8ca5-1
0.432
MAT-POS-90fd5f68-25
0.432
MAT-POS-c20a539d-4
0.432
MAT-POS-90fd5f68-7
0.432
MAT-POS-90fd5f68-4
0.432
RUB-POS-1325a9ea-4
0.430
MAT-POS-29385cc1-3
0.430
MAT-POS-c20a539d-6
0.430
MAT-POS-90fd5f68-40
0.430
MAT-POS-90fd5f68-29
0.427
MAT-POS-90fd5f68-41
0.427
MAT-POS-c20a539d-2
0.426
JIN-POS-6dc588a4-10
0.424
SAM-UNK-2684b532-13
0.424
ALP-POS-95b75b4d-8
0.424
MAT-POS-90fd5f68-39
0.423
MAT-POS-29385cc1-2
0.423
MAT-POS-90fd5f68-19
0.421
PET-UNK-8df914d1-1
0.421
EDJ-MED-00c1612e-1
0.421
JOH-UNI-abfda500-4
0.420
MIC-UNK-08cd9c58-1
0.419
MAT-POS-f7918075-3
0.419
MAT-POS-90fd5f68-27
0.418
EDJ-MED-239d8ca5-2
0.418
MIC-UNK-9dc9fcd1-1
0.418
MAT-POS-90fd5f68-21
0.418
MAT-POS-90fd5f68-3
0.418
MAT-POS-c20a539d-1
0.417
MAT-POS-c0609ef7-1
0.417
MAT-POS-90fd5f68-22
0.417
PET-UNK-7fb4f80a-2
0.414
MAT-POS-90fd5f68-12
0.414
TRY-UNI-714a760b-6
0.414
PET-UNK-7f7e354d-7
0.413
RUB-POS-1325a9ea-13
0.413
PET-UNK-b38839dc-2
0.412
PET-UNK-f4e47ebd-2
0.412
PET-UNK-d899bab6-3
0.412
MAT-POS-90fd5f68-11
0.412
PET-UNK-f4e47ebd-1
0.412
MAT-POS-90fd5f68-20
0.412
MIC-UNK-fbef42b7-2
0.412
JIN-POS-6dc588a4-4
0.411
RUB-POS-1325a9ea-19
0.411
SAM-UNK-2684b532-12
0.411
PET-UNK-7fb4f80a-1
0.410
MAT-POS-90fd5f68-10
0.410
ABI-SAT-4d06482b-2
0.409