Molecular Properties | |
SMILES: | C=CC(=O)N(c1ccc(I)c(Br)c1)C(C(=O)NC(C)(C)C)c1cccnc1 |
MW: | 542.215 |
Fraction sp3: | 0.25 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 62.3 |
cLogP: | 4.6237 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
iodine
Filter9_metal
aryl iodide
aryl bromide
unacceptable atoms
Long aliphatic chain
AAR-POS-d2a4d1df-1
LON-WEI-adc59df6-73
0.722
LON-WEI-adc59df6-84
0.647
JAN-GHE-d851b096-8
0.646
LON-WEI-8f408cad-8
0.646
LON-WEI-8f408cad-9
0.643
RAL-MED-9a5eb9cb-12
0.642
ERI-UCB-fbdd3ea1-4
0.642
LON-WEI-b8d98729-31
0.636
LON-WEI-adc59df6-103
0.635
LON-WEI-adc59df6-80
0.630
LON-WEI-adc59df6-74
0.624
LON-WEI-b8d98729-6
0.622
LON-WEI-b8d98729-7
0.622
LON-WEI-adc59df6-68
0.614
LON-WEI-d1c9908a-1
0.607
LON-WEI-b8d98729-32
0.607
LON-WEI-adc59df6-104
0.607
LON-WEI-adc59df6-70
0.602
LON-WEI-adc59df6-82
0.600
LON-WEI-b8d98729-10
0.600
LON-WEI-adc59df6-101
0.593
LON-WEI-adc59df6-91
0.593
LON-WEI-adc59df6-88
0.591
LON-WEI-adc59df6-100
0.589
LON-WEI-adc59df6-95
0.586
LON-WEI-adc59df6-78
0.584
LON-WEI-adc59df6-85
0.584
LON-WEI-adc59df6-87
0.578
LON-WEI-adc59df6-102
0.568
LON-WEI-adc59df6-65
0.554
LON-WEI-adc59df6-83
0.548
ERI-UCB-fbdd3ea1-15
0.539
LON-WEI-adc59df6-81
0.535
ERI-UCB-fbdd3ea1-11
0.534
LON-WEI-b8d98729-23
0.534
ERI-UCB-fbdd3ea1-17
0.527
ERI-UCB-fbdd3ea1-13
0.522
ERI-UCB-fbdd3ea1-16
0.522
ERI-UCB-fbdd3ea1-31
0.521
ERI-UCB-fbdd3ea1-12
0.511
LON-WEI-adc59df6-3
0.506
LON-WEI-adc59df6-30
0.500
ERI-UCB-fbdd3ea1-30
0.500
RAL-MED-9a5eb9cb-10
0.494
LON-WEI-adc59df6-21
0.489
LON-WEI-adc59df6-69
0.478
LON-WEI-adc59df6-72
0.478
ERI-UCB-fbdd3ea1-19
0.478
LON-WEI-b8d98729-13
0.475
ERI-UCB-fbdd3ea1-21
0.473
LON-WEI-adc59df6-44
0.473
LON-WEI-adc59df6-5
0.469
LON-WEI-b8d98729-41
0.469
LON-WEI-adc59df6-35
0.468
NIM-NMI-8bb27a2b-24
0.468
ERI-UCB-fbdd3ea1-18
0.467
LON-WEI-adc59df6-54
0.467
ERI-UCB-fbdd3ea1-14
0.465
LON-WEI-adc59df6-33
0.465
LON-WEI-d1c9908a-12
0.465
LON-WEI-b8d98729-14
0.465
LON-WEI-adc59df6-94
0.463
LON-WEI-adc59df6-31
0.462
LON-WEI-adc59df6-29
0.462
LON-WEI-adc59df6-99
0.462
ERI-UCB-fbdd3ea1-22
0.462
LON-WEI-adc59df6-14
0.462
LON-WEI-adc59df6-75
0.462
LON-WEI-adc59df6-97
0.462
LON-WEI-adc59df6-77
0.461
LON-WEI-adc59df6-41
0.458
NIR-WEI-f9286bb6-2
0.457
LON-WEI-b8d98729-35
0.455
LON-WEI-adc59df6-42
0.453
LON-WEI-adc59df6-86
0.453
NIM-NMI-8bb27a2b-19
0.453
LON-WEI-adc59df6-17
0.453
LON-WEI-adc59df6-26
0.453
LON-WEI-adc59df6-96
0.452
LON-WEI-adc59df6-93
0.452
NIM-NMI-8bb27a2b-17
0.452
LON-WEI-adc59df6-15
0.450
NIM-NMI-8bb27a2b-23
0.449
RIT-AID-a497c99f-1
0.448
RAL-MED-9a5eb9cb-15
0.448
LON-WEI-adc59df6-28
0.448
LON-WEI-adc59df6-62
0.448
LON-WEI-adc59df6-63
0.448
LON-WEI-adc59df6-71
0.448
NIM-NMI-8bb27a2b-16
0.448
ALP-POS-c59291d4-6
0.447
LON-WEI-b8d98729-9
0.447
LON-WEI-adc59df6-60
0.446
LON-WEI-adc59df6-18
0.444
LON-WEI-d1c9908a-11
0.444
LON-WEI-adc59df6-46
0.444
LON-WEI-adc59df6-89
0.443
NIM-NMI-8bb27a2b-22
0.443
ERI-UCB-fbdd3ea1-20
0.443
LON-WEI-adc59df6-8
0.443