Molecule Details
| 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-ee5ed7c8-2
1.000
JOH-UNI-ee5ed7c8-1
0.651
JOH-UNI-3fc3434e-1
0.651
MIC-UNK-50cce87d-2
0.573
MIC-UNK-50cce87d-4
0.565
MIC-UNK-50cce87d-3
0.560
MIC-UNK-50cce87d-1
0.560
JOH-UNI-ee5ed7c8-3
0.552
JOH-UNI-3fc3434e-3
0.552
PET-UNK-8df914d1-3
0.464
ADA-UCB-6c2cb422-1
0.455
MAT-POS-bb423b95-1
0.449
MAK-UNK-6ca90168-23
0.448
JAN-GHE-5a013bed-10
0.446
MAT-POS-bb423b95-8
0.440
MAT-POS-f7918075-5
0.440
MAT-POS-bb423b95-2
0.440
ANN-UNI-98d2bf15-3
0.437
JOH-UNI-abfda500-5
0.437
TRY-UNI-714a760b-3
0.437
ALP-POS-95b75b4d-6
0.435
ALP-POS-95b75b4d-8
0.424
SAM-UNK-2684b532-13
0.424
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
TRY-UNI-714a760b-6
0.414
SAM-UNK-2684b532-12
0.411
ABI-SAT-4d06482b-2
0.409
MAT-POS-199e2e7c-1
0.409
ALP-POS-95b75b4d-7
0.407
AGN-NEW-c7b24fe3-4
0.404
AGN-NEW-c7b24fe3-5
0.404
EDJ-MED-a364e151-1
0.404
MAT-POS-f7918075-8
0.404
MAT-POS-bb423b95-9
0.402
MAT-POS-bb423b95-4
0.402
ALP-POS-95b75b4d-5
0.402
MAT-POS-f7918075-7
0.400
MIC-UNK-66895286-1
0.400
AGN-NEW-c7b24fe3-1
0.400
EDJ-MED-a364e151-3
0.398
MAK-UNK-ffc90da7-8
0.396
MAK-UNK-ffc90da7-3
0.396
JOH-UNI-3fc3434e-5
0.396
JOH-UNI-ee5ed7c8-5
0.396
MIC-UNK-67d4a29a-3
0.396
MIC-UNK-d935700b-1
0.396
SAM-UNK-2684b532-11
0.396
MAT-POS-bb423b95-5
0.396
JOH-UNI-6fede743-1
0.394
JAN-GHE-5a013bed-9
0.393
VLA-UCB-00f2c2b3-7
0.391
EDG-MED-0da5ad92-21
0.391
EDG-MED-0da5ad92-16
0.391
MAT-POS-f7918075-4
0.389
MIC-UNK-8971c93c-1
0.389
EDJ-MED-a364e151-2
0.389
EDG-MED-0da5ad92-17
0.389
EDJ-MED-976da9a6-1
0.388
MAT-POS-14ad9fe9-1
0.388
EDJ-MED-c8e7a002-12
0.387
EDJ-MED-49816e9b-3
0.386
EDG-MED-0da5ad92-12
0.386
MAK-UNK-ffc90da7-6
0.385
DAR-DIA-56cf811e-3
0.385
EDG-MED-0da5ad92-2
0.384
MAK-UNK-ffc90da7-5
0.383
ALP-POS-0c2c77e1-1
0.383
MAT-POS-bb423b95-3
0.383
MIC-UNK-67d4a29a-1
0.375
PET-UNK-8df914d1-4
0.375
EDJ-MED-976da9a6-2
0.374
MIC-UNK-67d4a29a-4
0.374
JOH-UNI-3fc3434e-8
0.371
JOH-UNI-ee5ed7c8-8
0.371
EDG-MED-0da5ad92-14
0.371
JOH-UNI-3fc3434e-13
0.370
JOH-UNI-ee5ed7c8-13
0.370
JAN-GHE-5a013bed-8
0.368
DAR-DIA-076fb6ea-5
0.365
MIC-UNK-d935700b-2
0.365
MIC-UNK-67d4a29a-2
0.364
ALP-POS-3b848b35-3
0.362
JAN-GHE-5a013bed-6
0.360
PET-UNK-5ecb6237-1
0.360
EDG-MED-0da5ad92-13
0.360
JAG-UCB-a3ef7265-17
0.360
NAU-LAT-e1818702-7
0.360
MAT-POS-4211dce8-1
0.358
JOH-UNI-3fc3434e-11
0.356
JOH-UNI-ee5ed7c8-11
0.356
JOH-UNI-ee5ed7c8-4
0.355
JOH-UNI-3fc3434e-4
0.355
EDJ-MED-50fe53e8-2
0.354
MAT-POS-f7918075-6
0.354
PET-UNK-8df914d1-5
0.351
MAT-POS-199e2e7c-2
0.351