Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1 |
MW: | 392.04 |
Fraction sp3: | 0.29 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 41.99 |
cLogP: | 4.0 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
tertiary_halide_sulfate
iodine
Filter6_benzyl_halide
Filter9_metal
unacceptable atoms
Alkyl Halide
DAR-DIA-0cde14eb-1
0.761
DAR-DIA-0cde14eb-2
0.725
DAR-DIA-0cde14eb-3
0.714
DAR-DIA-0cde14eb-14
0.685
JAN-GHE-83b26c96-13
0.632
ALP-POS-95b75b4d-4
0.616
EDJ-MED-e58735b6-2
0.609
ALP-POS-95b75b4d-2
0.609
TRY-UNI-714a760b-6
0.609
ALP-POS-95b75b4d-1
0.600
JAN-GHE-83b26c96-12
0.600
TRY-UNI-714a760b-20
0.589
EDJ-MED-e58735b6-1
0.583
DAR-DIA-0cde14eb-78
0.581
DAR-DIA-0cde14eb-76
0.575
ANN-UNI-98d2bf15-2
0.575
ALP-POS-95b75b4d-3
0.575
JAN-GHE-83b26c96-14
0.575
DAR-DIA-0cde14eb-34
0.568
EDJ-MED-e58735b6-4
0.564
DAR-DIA-0cde14eb-49
0.562
EDJ-MED-e58735b6-3
0.560
DAR-DIA-0cde14eb-79
0.560
ANN-UNI-98d2bf15-5
0.553
DAR-DIA-0cde14eb-8
0.553
SAD-SAT-7d5528d9-1
0.550
TRY-UNI-714a760b-5
0.544
DAR-DIA-0cde14eb-19
0.541
DAR-DIA-0cde14eb-77
0.538
DAR-DIA-0cde14eb-13
0.525
RAL-THA-901e9a10-7
0.524
BRU-LEF-c49414a7-1
0.524
DAR-DIA-0cde14eb-64
0.513
JAN-GHE-83b26c96-11
0.500
TRY-UNI-2eddb1ff-2
0.486
EDG-MED-0da5ad92-8
0.486
VLA-UCB-00f2c2b3-1
0.481
MIH-UNI-6b9ca91a-1
0.479
DAR-DIA-0cde14eb-61
0.475
ALP-POS-f13221e1-4
0.474
MAT-POS-590ac91e-6
0.472
DAR-DIA-0cde14eb-16
0.471
DAR-DIA-0cde14eb-63
0.469
VLA-UCB-00f2c2b3-2
0.469
DAR-DIA-0cde14eb-62
0.469
BEN-DND-93268d01-6
0.468
GAB-REV-70cc3ca5-20
0.461
GAB-REV-70cc3ca5-18
0.458
TRY-UNI-2eddb1ff-1
0.456
DAR-DIA-0cde14eb-17
0.456
DAR-DIA-0cde14eb-18
0.456
MAT-POS-590ac91e-24
0.453
EDJ-MED-c9f55a56-1
0.453
DAR-DIA-0cde14eb-74
0.452
ALE-HEI-f28a35b5-12
0.451
MAK-UNK-6ca90168-26
0.448
JOH-UNI-abfda500-6
0.447
ANN-UNI-98d2bf15-1
0.447
WIL-MOD-03b86a88-2
0.447
MAT-POS-590ac91e-9
0.446
RAL-THA-6b94ceba-5
0.446
RAL-THA-6b94ceba-15
0.446
MAT-POS-f42f3716-5
0.446
MAT-POS-c9973a83-1
0.444
RAL-THA-6b94ceba-6
0.444
MAT-POS-e501d84c-1
0.442
DAR-DIA-0cde14eb-29
0.441
RAL-THA-6b94ceba-12
0.440
WAR-XCH-e55cba98-11
0.440
ALE-HEI-f28a35b5-6
0.440
TRY-UNI-714a760b-10
0.440
EDG-MED-0da5ad92-4
0.440
ALE-HEI-f28a35b5-3
0.440
BEN-DND-93268d01-4
0.436
NAU-LAT-0543f7f2-7
0.435
RAL-THA-6b94ceba-8
0.435
BEN-DND-93268d01-10
0.434
MAT-POS-590ac91e-10
0.434
RAL-THA-6b94ceba-13
0.434
RAL-THA-6b94ceba-7
0.434
DAR-DIA-23e5a6a0-29
0.433
RAL-THA-901e9a10-8
0.433
JAN-GHE-83b26c96-20
0.432
EDG-MED-0da5ad92-11
0.432
DAR-DIA-0cde14eb-31
0.432
GAB-REV-70cc3ca5-13
0.430
RAL-THA-6b94ceba-9
0.430
ADA-UCB-6c2cb422-4
0.430
MAT-POS-590ac91e-15
0.429
THO-SYG-cc9e9a11-2
0.429
MAT-POS-590ac91e-17
0.429
MAT-POS-044491d2-2
0.429
DAR-DIA-23e5a6a0-30
0.429
GAB-REV-70cc3ca5-23
0.429
ASH-SAT-43770c7d-9
0.429
RAL-THA-901e9a10-1
0.427
CHR-SOS-e960e883-6
0.427
WIL-MOD-03b86a88-4
0.427
DAR-DIA-0cde14eb-5
0.427
RAL-THA-6b94ceba-11
0.425