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-3fc3434e-1
1.000
JOH-UNI-ee5ed7c8-2
0.651
JOH-UNI-3fc3434e-2
0.651
MIC-UNK-50cce87d-2
0.649
MIC-UNK-50cce87d-3
0.610
MIC-UNK-50cce87d-1
0.610
JOH-UNI-ee5ed7c8-3
0.600
JOH-UNI-3fc3434e-3
0.600
MIC-UNK-50cce87d-4
0.595
JOH-UNI-3fc3434e-5
0.576
JOH-UNI-ee5ed7c8-5
0.576
ADA-UCB-6c2cb422-1
0.512
MAT-POS-bb423b95-2
0.494
MAT-POS-bb423b95-8
0.494
ANN-UNI-98d2bf15-3
0.494
JOH-UNI-abfda500-5
0.494
MAT-POS-bb423b95-1
0.488
PET-UNK-8df914d1-3
0.487
JAN-GHE-5a013bed-10
0.487
MAT-POS-f7918075-5
0.476
TRY-UNI-714a760b-3
0.475
ALP-POS-95b75b4d-8
0.462
SAM-UNK-2684b532-13
0.462
JOH-UNI-6fede743-1
0.459
JOH-UNI-abfda500-4
0.457
AGN-NEW-c7b24fe3-5
0.457
ALP-POS-95b75b4d-6
0.456
PET-UNK-8df914d1-1
0.455
EDJ-MED-00c1612e-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-2684b532-12
0.446
SAM-UNK-2684b532-11
0.446
ABI-SAT-4d06482b-2
0.444
MAT-POS-199e2e7c-1
0.442
EDJ-MED-a364e151-1
0.437
EDJ-MED-a364e151-2
0.437
MAT-POS-f7918075-7
0.432
ALP-POS-0c2c77e1-1
0.430
MAT-POS-bb423b95-3
0.430
JAN-GHE-5a013bed-9
0.429
MIC-UNK-67d4a29a-3
0.427
MAK-UNK-ffc90da7-6
0.426
EDG-MED-0da5ad92-16
0.425
EDG-MED-0da5ad92-21
0.425
MAK-UNK-ffc90da7-8
0.424
ALP-POS-95b75b4d-7
0.424
VLA-UCB-00f2c2b3-7
0.424
JOH-UNI-ee5ed7c8-4
0.423
JOH-UNI-3fc3434e-4
0.423
MIC-UNK-08cd9c58-1
0.420
MAT-POS-f7918075-8
0.420
MAT-POS-f7918075-3
0.420
MAT-POS-f7918075-4
0.420
MIC-UNK-8971c93c-1
0.420
MIC-UNK-67d4a29a-1
0.420
EDG-MED-0da5ad92-12
0.420
EDJ-MED-49816e9b-3
0.420
MAT-POS-bb423b95-4
0.419
ALP-POS-95b75b4d-5
0.419
EDJ-MED-c8e7a002-12
0.419
EDG-MED-0da5ad92-2
0.418
EDJ-MED-976da9a6-1
0.418
MIC-UNK-d935700b-1
0.412
MAK-UNK-ffc90da7-3
0.410
ALP-POS-3b848b35-3
0.407
EDG-MED-0da5ad92-17
0.405
AGN-NEW-c7b24fe3-4
0.405
EDG-MED-0da5ad92-14
0.402
MAT-POS-14ad9fe9-1
0.402
EDJ-MED-976da9a6-2
0.402
MIC-UNK-66895286-1
0.400
JAN-GHE-5a013bed-8
0.400
JOH-UNI-3fc3434e-13
0.398
JOH-UNI-ee5ed7c8-13
0.398
EDJ-MED-50fe53e8-2
0.398
MAT-POS-f7918075-6
0.398
MAK-UNK-ffc90da7-5
0.396
JAN-GHE-5a013bed-6
0.392
MIC-UNK-67d4a29a-2
0.391
EDG-MED-0da5ad92-13
0.390
PET-UNK-8df914d1-4
0.390
JOH-UNI-6fede743-2
0.389
MIC-UNK-67d4a29a-4
0.387
MAT-POS-4211dce8-1
0.386
PET-UNK-c9c1e0d8-2
0.385
JOH-UNI-ee5ed7c8-8
0.385
JOH-UNI-3fc3434e-8
0.385
AGN-NEW-c7b24fe3-1
0.384
JOH-UNI-ee5ed7c8-11
0.383
JOH-UNI-3fc3434e-11
0.383
JAN-GHE-5a013bed-11
0.383
MAT-POS-3cc264b0-1
0.382
EDJ-MED-50fe53e8-1
0.382
JOH-UNI-6fede743-4
0.382
PET-UNK-8df914d1-5
0.379
DAR-DIA-56cf811e-1
0.379