Molecular Properties | |
SMILES: | N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 |
MW: | 321.07 |
Fraction sp3: | 0.06 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 65.78 |
cLogP: | 3.94 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-dd44aeb6-3
1.000
PET-UNK-dd44aeb6-2
0.685
RAL-THA-2d450e86-24
0.685
RAL-THA-2d450e86-25
0.662
RAL-THA-2d450e86-27
0.662
PET-UNK-dd44aeb6-1
0.662
RAL-THA-2d450e86-40
0.658
BEN-DND-d1eb1f41-4
0.641
BEN-DND-d1eb1f41-6
0.633
MIC-UNK-df9dcda8-3
0.628
MAT-POS-3b92565d-1
0.620
MAT-POS-bbbbc21a-1
0.620
RAL-THA-2d450e86-29
0.620
ALP-POS-df536be7-6
0.607
MIC-UNK-df9dcda8-4
0.605
MIC-UNK-df9dcda8-1
0.598
RAL-THA-2d450e86-21
0.595
RAL-THA-2d450e86-26
0.584
MAK-UNK-919546f0-4
0.583
ALP-POS-6479a3a9-2
0.583
RAL-THA-2d450e86-36
0.581
RAL-THA-2d450e86-2
0.581
RAL-THA-2d450e86-17
0.580
MAT-POS-cc05818f-1
0.580
ADA-UCB-6c2cb422-1
0.579
NAU-LAT-2fed8305-9
0.579
VLA-UNK-b9c208fe-1
0.578
MIC-UNK-df9dcda8-2
0.576
MAT-POS-fce787c2-2
0.573
RAL-THA-2d450e86-30
0.573
VLA-UNK-9a7dc93f-2
0.573
ALP-POS-d7944b10-10
0.571
ALP-POS-d7944b10-1
0.570
ALP-POS-d7944b10-2
0.570
ALP-POS-6479a3a9-3
0.570
ALP-POS-bb8a3193-6
0.562
RAL-THA-2d450e86-37
0.560
RAL-THA-2d450e86-5
0.558
RAL-THA-2d450e86-33
0.558
ALP-POS-d7944b10-3
0.553
ALP-POS-d7944b10-13
0.553
ALP-POS-6479a3a9-1
0.553
NAU-LAT-30527ac5-1
0.553
MAT-POS-afd4d4fd-3
0.551
RAL-THA-2d450e86-34
0.551
ALP-POS-d7944b10-16
0.551
RAL-THA-2d450e86-12
0.550
PET-UNK-3c72d439-1
0.550
RAL-THA-2d450e86-6
0.550
RAL-THA-2d450e86-18
0.549
ALP-POS-3b848b35-1
0.549
MAT-POS-3b92565d-2
0.549
ALP-POS-d7944b10-7
0.544
NAU-LAT-2fed8305-5
0.544
VLA-UNK-9a7dc93f-1
0.543
MIC-UNK-16ccb665-3
0.542
ALP-POS-d054b76b-5
0.542
PET-UNK-1e7f2e90-1
0.541
RAL-THA-2d450e86-38
0.539
MIC-UNK-06e5f114-1
0.538
ALP-POS-d7944b10-12
0.538
MAT-POS-23a8a11a-1
0.538
ALP-POS-d7944b10-17
0.538
MAT-POS-afd4d4fd-1
0.537
RAL-THA-2d450e86-19
0.537
RAL-THA-2d450e86-20
0.537
RAL-THA-1d44ff04-13
0.536
MIC-UNK-37660950-2
0.533
RAL-THA-2d450e86-35
0.532
VLA-UNK-b9c208fe-2
0.532
RAL-THA-2d450e86-15
0.531
RAL-THA-2d450e86-9
0.531
RAL-THA-2d450e86-14
0.531
RAL-THA-1d44ff04-4
0.530
ALP-POS-df536be7-5
0.529
RAL-THA-1d44ff04-5
0.529
RAL-THA-2d450e86-1
0.527
ALP-POS-d7944b10-8
0.527
RAL-THA-2d450e86-23
0.525
MAK-UNK-c749d764-32
0.524
PET-UNK-bb7ffe78-1
0.524
ALP-POS-f13221e1-2
0.524
PET-UNK-bb7ffe78-3
0.524
MAT-POS-bbbbc21a-3
0.523
ALP-POS-d7944b10-6
0.521
NAU-LAT-2fed8305-6
0.519
RAL-THA-2d450e86-10
0.519
RAL-THA-2d450e86-22
0.518
RAL-THA-1d44ff04-6
0.517
MIC-UNK-e7433122-1
0.516
ALP-POS-d7944b10-14
0.516
ALP-POS-d7944b10-15
0.516
ALP-POS-d7944b10-9
0.515
RAL-THA-2d450e86-16
0.513
MAT-POS-afd4d4fd-2
0.512
RAL-THA-2d450e86-39
0.512
RAL-THA-2d450e86-8
0.512
MAK-UNK-c749d764-11
0.512
RAL-THA-1d44ff04-3
0.512
DAR-DIA-0587064e-3
0.511