Molecule Details
| 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-ee5ed7c8-2
0.651
JOH-UNI-3fc3434e-2
0.651
MIC-UNK-50cce87d-2
0.649
RUB-POS-1325a9ea-3
0.610
MIC-UNK-50cce87d-3
0.610
RUB-POS-1325a9ea-2
0.610
MIC-UNK-50cce87d-1
0.610
PET-UNK-6314f867-3
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-3fc3434e-5
0.576
JOH-UNI-ee5ed7c8-5
0.576
MIC-UNK-7574fcc6-1
0.543
ADA-UCB-6c2cb422-1
0.512
PET-UNK-e274cad4-6
0.500
MAT-POS-bb423b95-2
0.494
MAT-POS-bb423b95-8
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
PET-UNK-b1ef24dc-2
0.482
PET-UNK-b1ef24dc-1
0.482
RUB-POS-1325a9ea-12
0.482
MAT-POS-f7918075-5
0.476
JIN-POS-6dc588a4-14
0.476
TRY-UNI-714a760b-3
0.475
JIN-POS-6dc588a4-11
0.471
PET-UNK-6314f867-2
0.466
RUB-POS-1325a9ea-14
0.465
PET-UNK-e274cad4-1
0.465
RUB-POS-1325a9ea-4
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
JIN-POS-6dc588a4-10
0.459
JOH-UNI-6fede743-1
0.459
JOH-UNI-abfda500-4
0.457
AGN-NEW-c7b24fe3-5
0.457
ALP-POS-95b75b4d-6
0.456
EDJ-MED-00c1612e-1
0.455
PET-UNK-8df914d1-1
0.455
MAT-POS-bb423b95-9
0.452
MAK-UNK-6ca90168-23
0.451
TRY-UNI-714a760b-6
0.450
EDJ-MED-a364e151-3
0.447
MAT-POS-bb423b95-5
0.446
SAM-UNK-2684b532-11
0.446
RUB-POS-1325a9ea-19
0.446
SAM-UNK-2684b532-12
0.446
JIN-POS-6dc588a4-4
0.446
ABI-SAT-4d06482b-2
0.444
RUB-POS-1325a9ea-11
0.442
MAT-POS-199e2e7c-1
0.442
JIN-POS-6dc588a4-24
0.442
EDJ-MED-a364e151-1
0.437
EDJ-MED-a364e151-2
0.437
RUB-POS-1325a9ea-1
0.432
MAT-POS-f7918075-7
0.432
JIN-POS-6dc588a4-13
0.430
MAT-POS-bb423b95-3
0.430
JIN-POS-6dc588a4-22
0.430
ALP-POS-0c2c77e1-1
0.430
JIN-POS-6dc588a4-3
0.429
JAN-GHE-5a013bed-9
0.429
MIC-UNK-67d4a29a-3
0.427
MAK-UNK-ffc90da7-6
0.426
PET-UNK-b1ef24dc-4
0.425
PET-UNK-b1ef24dc-3
0.425
JIN-POS-6dc588a4-12
0.425
RUB-POS-1325a9ea-5
0.425
EDG-MED-0da5ad92-16
0.425
EDG-MED-0da5ad92-21
0.425
MAK-UNK-ffc90da7-8
0.424
VLA-UCB-00f2c2b3-7
0.424
ALP-POS-95b75b4d-7
0.424
JOH-UNI-ee5ed7c8-4
0.423
JOH-UNI-3fc3434e-4
0.423
JIN-POS-6dc588a4-23
0.420
MAT-POS-f7918075-3
0.420
MIC-UNK-08cd9c58-1
0.420
RUB-POS-1325a9ea-8
0.420
MAT-POS-f7918075-4
0.420
MAT-POS-f7918075-8
0.420
RUB-POS-1325a9ea-15
0.420
MIC-UNK-8971c93c-1
0.420
MIC-UNK-67d4a29a-1
0.420
EDJ-MED-49816e9b-3
0.420
EDG-MED-0da5ad92-12
0.420
MAT-POS-bb423b95-4
0.419
EDJ-MED-c8e7a002-12
0.419
RUB-POS-1325a9ea-17
0.419
ALP-POS-95b75b4d-5
0.419
EDG-MED-0da5ad92-2
0.418