Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)C(C)c1cccc(C2(I)CC2)c1 |
MW: | 406.05 |
Fraction sp3: | 0.33 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 41.99 |
cLogP: | 4.56 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
tertiary_halide_sulfate
iodine
Filter6_benzyl_halide
Filter9_metal
unacceptable atoms
Alkyl Halide
DAR-DIA-0cde14eb-10
0.732
DAR-DIA-0cde14eb-11
0.722
DAR-DIA-0cde14eb-12
0.722
DAR-DIA-0cde14eb-15
0.693
TRY-UNI-2eddb1ff-5
0.611
JAN-GHE-83b26c96-4
0.611
TRY-UNI-2eddb1ff-4
0.611
JAN-GHE-83b26c96-5
0.611
TRY-UNI-714a760b-18
0.611
DAR-DIA-0cde14eb-58
0.593
DAR-DIA-0cde14eb-44
0.590
TRY-UNI-714a760b-22
0.579
DAR-DIA-0cde14eb-8
0.558
DAR-DIA-0cde14eb-28
0.558
TRY-UNI-714a760b-17
0.557
AHN-SAT-202241f6-1
0.557
DAR-DIA-0cde14eb-4
0.525
DAR-DIA-0cde14eb-73
0.525
DAR-DIA-0cde14eb-70
0.512
TRY-UNI-2eddb1ff-3
0.500
DAR-DIA-0cde14eb-72
0.488
MAK-UNK-f203cb68-17
0.488
MAK-UNK-f203cb68-21
0.483
DAR-DIA-0cde14eb-71
0.482
DAR-DIA-0cde14eb-25
0.478
DAR-DIA-0cde14eb-27
0.473
MAK-UNK-f203cb68-8
0.471
DAR-DIA-0cde14eb-26
0.467
MAK-UNK-f203cb68-4
0.467
DAR-DIA-0cde14eb-75
0.465
MAK-UNK-f203cb68-22
0.462
DAR-DIA-0cde14eb-30
0.453
MAK-UNK-f203cb68-16
0.452
MAK-UNK-f203cb68-20
0.452
MAT-POS-1e5f28a7-1
0.446
JAN-GHE-83b26c96-9
0.444
MAK-UNK-f203cb68-19
0.443
MAT-POS-590ac91e-1
0.437
MAT-POS-590ac91e-2
0.437
ERI-UCB-5b47150d-1
0.437
JAN-GHE-83b26c96-10
0.434
MAK-UNK-f203cb68-7
0.429
ABI-SAT-4d06482b-1
0.429
DAR-DIA-0cde14eb-55
0.427
EDG-MED-0da5ad92-5
0.427
DAR-DIA-0cde14eb-40
0.424
TRY-UNI-2eddb1ff-8
0.424
BEN-DND-93268d01-3
0.423
BAR-COM-0f94fc3d-19
0.422
SAM-UNK-2684b532-7
0.420
DAR-DIA-0cde14eb-41
0.419
DAR-DIA-0cde14eb-42
0.419
MAT-POS-590ac91e-13
0.419
TRY-UNI-714a760b-16
0.418
DAR-DIA-0cde14eb-57
0.418
DAR-DIA-0cde14eb-56
0.418
DAR-DIA-0cde14eb-5
0.417
MAT-POS-590ac91e-5
0.416
MAK-UNK-f203cb68-14
0.414
MAT-POS-590ac91e-16
0.413
MAT-POS-5d20d11c-1
0.413
BEN-DND-93268d01-14
0.412
DAR-DIA-0cde14eb-6
0.412
DAR-DIA-0cde14eb-1
0.412
DAR-DIA-0cde14eb-7
0.412
MAK-UNK-f203cb68-12
0.411
DAR-DIA-0cde14eb-43
0.406
JAN-GHE-83b26c96-20
0.405
EDG-MED-0da5ad92-11
0.405
DAR-DIA-0cde14eb-60
0.404
BEN-DND-93268d01-2
0.402
SAM-UNK-2684b532-1
0.402
DAR-DIA-0cde14eb-9
0.402
JAN-GHE-83b26c96-8
0.402
MAK-UNK-f203cb68-5
0.402
BEN-DND-6de5dfa0-10
0.400
DAR-DIA-0cde14eb-23
0.400
JAN-GHE-83b26c96-2
0.400
MAK-UNK-f203cb68-15
0.398
SAM-UNK-2684b532-5
0.395
SAM-UNK-2684b532-6
0.395
NAU-LAT-a5c7d7cb-3
0.391
MAK-UNK-f203cb68-6
0.391
VLA-UCB-05e51b3f-2
0.391
DAR-DIA-0cde14eb-2
0.391
MAK-UNK-f203cb68-13
0.389
MAK-UNK-f203cb68-3
0.389
MAK-UNK-6435e6c2-8
0.388
AAR-POS-d2a4d1df-3
0.388
CHR-SOS-e960e883-6
0.387
DAR-DIA-0cde14eb-3
0.386
DAR-DIA-0cde14eb-19
0.385
MAT-POS-590ac91e-6
0.385
MAK-UNK-f203cb68-11
0.384
TRY-UNI-714a760b-11
0.380
ALE-HEI-f28a35b5-7
0.380
PED-UNI-8d53fd73-1
0.379
PED-UNI-5b7f1100-1
0.379
ALP-POS-95b75b4d-4
0.379
DRE-WAB-eb790b7a-1
0.379