Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1 |
MW: | 475.11 |
Fraction sp3: | 0.45 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 45.23 |
cLogP: | 4.99 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
tertiary_halide_sulfate
iodine
Filter6_benzyl_halide
Filter9_metal
unacceptable atoms
Alkyl Halide
DAR-DIA-0cde14eb-16
0.782
DAR-DIA-0cde14eb-17
0.753
DAR-DIA-0cde14eb-18
0.753
DAR-DIA-0cde14eb-29
0.726
DAR-DIA-0cde14eb-23
0.614
DAR-DIA-0cde14eb-28
0.607
DAR-DIA-0cde14eb-4
0.541
DAR-DIA-0cde14eb-20
0.511
DAR-DIA-0cde14eb-25
0.511
DAR-DIA-0cde14eb-27
0.490
DAR-DIA-0cde14eb-26
0.485
DAR-DIA-0cde14eb-22
0.484
DAR-DIA-0cde14eb-24
0.480
DAR-DIA-0cde14eb-21
0.479
DAR-DIA-0cde14eb-30
0.470
DAR-DIA-0cde14eb-64
0.466
DAR-DIA-0cde14eb-1
0.466
DAR-DIA-0cde14eb-2
0.461
DAR-DIA-0cde14eb-3
0.456
MAT-POS-044491d2-5
0.455
BEN-DND-93268d01-11
0.451
DAR-DIA-0cde14eb-62
0.444
DAR-DIA-0cde14eb-14
0.441
MAT-POS-c9973a83-1
0.438
RAL-THA-6b94ceba-11
0.436
MAT-POS-e501d84c-1
0.436
JAN-GHE-83b26c96-13
0.435
EDJ-MED-e58735b6-2
0.435
ALP-POS-95b75b4d-4
0.433
DAR-DIA-0cde14eb-61
0.433
JAN-GHE-83b26c96-11
0.432
TRY-UNI-714a760b-5
0.432
DAR-DIA-23e5a6a0-24
0.430
DAR-DIA-0cde14eb-63
0.429
RAL-THA-6b94ceba-13
0.429
MAT-POS-f42f3716-5
0.426
WIL-MOD-03b86a88-2
0.426
PET-SGC-6016d8e6-1
0.424
DAR-DIA-23e5a6a0-30
0.424
EDG-MED-0da5ad92-8
0.424
TRY-UNI-2eddb1ff-2
0.424
WIL-MOD-03b86a88-4
0.423
RAL-THA-6b94ceba-6
0.422
EDJ-MED-e58735b6-3
0.422
MAT-POS-590ac91e-9
0.422
SAD-SAT-7d5528d9-1
0.421
EDJ-MED-e58735b6-1
0.420
DAR-DIA-23e5a6a0-23
0.420
MAT-POS-044491d2-6
0.420
WIL-MOD-03b86a88-3
0.419
ALP-POS-95b75b4d-2
0.419
GAB-REV-70cc3ca5-20
0.419
TRY-UNI-714a760b-6
0.419
MAT-POS-f42f3716-6
0.418
DAR-DIA-23e5a6a0-22
0.417
MIH-UNI-6b9ca91a-1
0.417
DAR-DIA-0cde14eb-76
0.416
JAN-GHE-83b26c96-14
0.416
ALP-POS-95b75b4d-3
0.416
DAR-DIA-0cde14eb-74
0.415
RAL-THA-6b94ceba-8
0.415
EDJ-MED-e58735b6-4
0.415
DAR-DIA-23e5a6a0-29
0.414
JAN-GHE-83b26c96-12
0.414
ALP-POS-95b75b4d-1
0.414
VLA-UCB-00f2c2b3-2
0.413
RAL-THA-6b94ceba-7
0.413
RAL-THA-6b94ceba-10
0.412
NAU-LAT-0543f7f2-5
0.412
BEN-DND-93268d01-10
0.412
DAR-DIA-23e5a6a0-26
0.412
RAL-THA-6b94ceba-9
0.411
MAT-POS-044491d2-2
0.410
MAT-POS-590ac91e-6
0.410
RAL-THA-6b94ceba-5
0.409
RAL-THA-6b94ceba-15
0.409
VLA-UCB-00f2c2b3-1
0.409
RAL-THA-901e9a10-1
0.408
DAR-DIA-0cde14eb-79
0.407
DAR-DIA-0cde14eb-78
0.407
BAR-COM-0f94fc3d-28
0.406
DAR-DIA-23e5a6a0-25
0.406
MAT-POS-f42f3716-1
0.406
RAL-THA-6b94ceba-16
0.404
WIL-MOD-03b86a88-5
0.404
RAL-THA-6b94ceba-12
0.404
RAL-THA-6b94ceba-14
0.404
MAT-POS-044491d2-1
0.404
RAL-THA-901e9a10-6
0.404
MAT-POS-044491d2-3
0.404
RAL-THA-901e9a10-5
0.404
DAR-DIA-23e5a6a0-21
0.404
DAR-DIA-0cde14eb-8
0.402
ANN-UNI-98d2bf15-5
0.402
RAL-THA-901e9a10-4
0.402
TRY-UNI-2eddb1ff-7
0.400
WIL-MOD-03b86a88-1
0.400
NAU-LAT-0543f7f2-7
0.400
TRY-UNI-2eddb1ff-1
0.400
WIL-MOD-03b86a88-6
0.400