Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2c1cc(Cl)c(Cl)c2C#N |
MW: | 426.07 |
Fraction sp3: | 0.19 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 87.04 |
cLogP: | 4.71 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
VLA-UNK-8e76d113-3
0.796
ALP-POS-fe871b40-4
0.691
MIC-UNK-ea4eb352-7
0.642
EDJ-MED-4f704dc9-1
0.642
MIC-UNK-ea4eb352-11
0.616
NIR-THE-3fc2bec4-1
0.616
ALP-POS-fe871b40-12
0.616
MIC-UNK-ea4eb352-3
0.596
MAT-POS-d8472c4f-3
0.596
ALP-POS-fe871b40-8
0.580
MIC-UNK-ea4eb352-5
0.539
MIC-UNK-ea4eb352-12
0.534
MIC-UNK-ea4eb352-8
0.529
MAT-POS-78e1d523-3
0.529
EDJ-MED-d08626de-3
0.529
MAT-POS-78e1d523-4
0.529
EDJ-MED-d08626de-4
0.529
EDJ-MED-d08626de-5
0.529
EDJ-MED-37aac4bd-1
0.529
ALP-POS-fe871b40-3
0.528
BEN-DND-a02b439d-13
0.524
BEN-DND-a02b439d-12
0.519
MIC-UNK-ea4eb352-9
0.514
VLA-UNK-8e76d113-2
0.510
MAT-POS-993cdc78-1
0.509
MAT-POS-993cdc78-2
0.509
ALP-POS-fe871b40-11
0.509
EDJ-MED-670ad2ee-1
0.505
MIC-UNK-ea4eb352-6
0.505
EDJ-MED-841e0cf0-1
0.505
MIC-UNK-ea4eb352-4
0.500
MAT-POS-c74bc7b3-1
0.500
MIC-UNK-ea4eb352-1
0.500
EDJ-MED-211392e3-1
0.500
MAT-POS-c74bc7b3-2
0.500
EDG-MED-0e5afe9d-3
0.495
PET-UNK-c0891748-7
0.495
EDJ-MED-d08626de-2
0.495
PET-UNK-29afea89-2
0.495
EDJ-MED-37aac4bd-5
0.495
PET-UNK-c0891748-1
0.495
EDJ-MED-d08626de-1
0.495
ALP-POS-fe871b40-7
0.495
MAT-POS-c7771779-2
0.491
MAT-POS-89e65850-1
0.491
ALP-POS-f1807566-3
0.486
PET-UNK-9bf1291a-5
0.482
PET-UNK-81b485b5-1
0.481
PET-UNK-81b485b5-15
0.481
VLA-UNK-a5257d84-1
0.481
PET-UNK-022eab87-2
0.481
PET-UNK-4d432d33-4
0.478
PET-UNK-4d432d33-8
0.478
PET-UNK-1abb40f2-1
0.477
PET-UNK-1abb40f2-3
0.477
PET-UNK-9b23ef84-1
0.473
MAT-POS-f9802937-1
0.472
EDJ-MED-841e0cf0-2
0.469
MIC-UNK-ea4eb352-10
0.469
EDJ-MED-670ad2ee-2
0.469
MAR-UCB-6ab2ec87-3
0.467
EDJ-MED-2f867453-2
0.466
ALP-POS-5290f14d-1
0.464
PET-UNK-9bf1291a-1
0.464
MIC-UNK-ea4eb352-2
0.464
MAT-POS-932d1078-2
0.463
PET-UNK-9bf1291a-3
0.463
EDJ-MED-37aac4bd-4
0.463
MAT-POS-932d1078-3
0.463
PET-UNK-88d26eaf-1
0.460
EDJ-MED-cf877e1d-2
0.460
PET-UNK-1b92fa34-7
0.459
PET-UNK-5ad1c31a-3
0.457
PET-UNK-5ad1c31a-9
0.457
EDJ-MED-9e38fd34-4
0.456
EDJ-MED-9e38fd34-6
0.456
EDJ-MED-9e38fd34-5
0.456
EDJ-MED-9e38fd34-2
0.456
EDJ-MED-9e38fd34-1
0.456
EDJ-MED-9e38fd34-3
0.456
PET-UNK-1abb40f2-2
0.455
PET-UNK-1abb40f2-4
0.455
PET-UNK-757f8bc8-1
0.454
EDJ-MED-b1cef252-1
0.450
MAT-POS-89bd6af1-4
0.450
MAT-POS-83a7b0a0-1
0.450
PET-UNK-6da3dcd8-5
0.450
PET-UNK-6da3dcd8-8
0.450
EDJ-MED-b1cef252-2
0.450
MAT-POS-83a7b0a0-2
0.450
MAT-POS-89bd6af1-2
0.450
MAT-POS-89e65850-2
0.450
PET-UNK-1b92fa34-5
0.450
PET-UNK-c0891748-5
0.445
PET-UNK-c0891748-9
0.445
PET-UNK-c0891748-11
0.445
PET-UNK-c0891748-3
0.445
PET-UNK-9b23ef84-8
0.444
EDJ-MED-946e547c-1
0.443
VLA-UNK-8e76d113-1
0.441