Molecular Properties | |
SMILES: | C#CC(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12 |
MW: | 348.07 |
Fraction sp3: | 0.05 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 59.06 |
cLogP: | 3.89 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
activated_acetylene
Michael acceptor
triple bond
Filter43_michael_acceptor_sp1
Ketone
alkynyl michael acceptor2
triple_bond
JOH-UNI-ee5ed7c8-1
1.000
JOH-UNI-3fc3434e-2
0.651
JOH-UNI-ee5ed7c8-2
0.651
MIC-UNK-50cce87d-2
0.649
EDJ-MED-6ab52e52-1
0.649
MIC-UNK-51049f1a-5
0.628
MIC-UNK-51049f1a-6
0.627
RUB-POS-1325a9ea-2
0.610
MIC-UNK-50cce87d-1
0.610
MIC-UNK-50cce87d-3
0.610
RUB-POS-1325a9ea-3
0.610
PET-UNK-6314f867-3
0.608
MIC-UNK-668ac5de-1
0.608
JOH-UNI-3fc3434e-3
0.600
JOH-UNI-ee5ed7c8-3
0.600
RUB-POS-1325a9ea-9
0.595
MIC-UNK-50cce87d-4
0.595
JOH-UNI-ee5ed7c8-5
0.576
JOH-UNI-3fc3434e-5
0.576
EDJ-MED-c5ca5386-1
0.570
MAT-POS-8feb6e35-1
0.554
MIC-UNK-7574fcc6-1
0.543
MAT-POS-29385cc1-4
0.530
EDJ-MED-c5ca5386-2
0.518
ADA-UCB-6c2cb422-1
0.512
MAT-POS-8feb6e35-2
0.506
PET-UNK-e274cad4-6
0.500
MAT-POS-bb423b95-8
0.494
MAT-POS-bb423b95-2
0.494
JOH-UNI-abfda500-5
0.494
ANN-UNI-98d2bf15-3
0.494
MAT-POS-bb423b95-1
0.488
PET-UNK-8df914d1-3
0.487
JAN-GHE-5a013bed-10
0.487
EDJ-MED-239d8ca5-1
0.483
PET-UNK-b1ef24dc-2
0.482
PET-UNK-b1ef24dc-1
0.482
RUB-POS-1325a9ea-12
0.482
MIC-UNK-f2576da4-1
0.477
JIN-POS-6dc588a4-14
0.476
MAT-POS-f7918075-5
0.476
TRY-UNI-714a760b-3
0.475
MAT-POS-90fd5f68-1
0.471
JIN-POS-6dc588a4-11
0.471
PET-UNK-6314f867-2
0.466
MAT-POS-c20a539d-5
0.466
PET-UNK-d899bab6-1
0.466
MAT-POS-90fd5f68-25
0.466
MAT-POS-c0609ef7-1
0.466
MAT-POS-c20a539d-1
0.466
MAT-POS-90fd5f68-7
0.466
RUB-POS-1325a9ea-14
0.465
PET-UNK-e274cad4-1
0.465
RUB-POS-1325a9ea-4
0.465
MAT-POS-29385cc1-3
0.465
MAT-POS-c20a539d-6
0.465
MAT-POS-90fd5f68-40
0.465
RUB-POS-1325a9ea-13
0.464
SAM-UNK-2684b532-13
0.462
ALP-POS-95b75b4d-8
0.462
PET-UNK-f4e47ebd-1
0.461
PET-UNK-f4e47ebd-2
0.461
MAT-POS-90fd5f68-41
0.461
MAT-POS-c20a539d-2
0.460
MAT-POS-90fd5f68-37
0.460
MAT-POS-90fd5f68-38
0.460
JOH-UNI-6fede743-1
0.459
JIN-POS-6dc588a4-10
0.459
AGN-NEW-c7b24fe3-5
0.457
JOH-UNI-abfda500-4
0.457
MAT-POS-90fd5f68-10
0.457
ALP-POS-95b75b4d-6
0.456
EDJ-MED-00c1612e-1
0.455
PET-UNK-8df914d1-1
0.455
MAT-POS-90fd5f68-19
0.455
MAT-POS-bb423b95-9
0.452
MAT-POS-90fd5f68-28
0.452
MAK-UNK-6ca90168-23
0.451
MAT-POS-90fd5f68-27
0.451
EDJ-MED-239d8ca5-2
0.451
MAT-POS-90fd5f68-3
0.451
MAT-POS-90fd5f68-9
0.451
MAT-POS-c20a539d-3
0.451
MAT-POS-90fd5f68-21
0.451
TRY-UNI-714a760b-6
0.450
MAT-POS-c20a539d-4
0.449
MAT-POS-90fd5f68-22
0.449
MAT-POS-90fd5f68-4
0.449
EDJ-MED-a364e151-3
0.447
SAM-UNK-2684b532-12
0.446
MAT-POS-bb423b95-5
0.446
RUB-POS-1325a9ea-19
0.446
SAM-UNK-2684b532-11
0.446
JIN-POS-6dc588a4-4
0.446
PET-UNK-7fb4f80a-2
0.446
PET-UNK-b38839dc-2
0.444
ABI-SAT-4d06482b-2
0.444
PET-UNK-d899bab6-3
0.444
MAT-POS-90fd5f68-20
0.444
MAT-POS-90fd5f68-29
0.444