Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2nc(C(F)(F)F)[nH]c2c1 |
MW: | 551.17 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 119.66 |
cLogP: | 4.59 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
Long aliphatic chain
MAT-POS-f2460aef-1
ALP-POS-ced8ea4d-18
0.798
ALP-POS-e980f4ea-18
0.776
BRU-THA-92256091-32
0.694
BRU-THA-92256091-24
0.689
BRU-THA-92256091-8
0.686
ALP-POS-1245c3fa-2
0.685
BRU-THA-92256091-67
0.678
MAT-POS-f2460aef-3
0.676
ALP-POS-1245c3fa-1
0.673
BRU-THA-92256091-62
0.673
BRU-THA-92256091-19
0.670
BRU-THA-92256091-22
0.667
BRU-THA-92256091-66
0.664
WIL-UNI-354943b6-10
0.664
BRU-THA-92256091-51
0.661
BRU-THA-92256091-65
0.661
BRU-THA-92256091-64
0.661
BRU-THA-92256091-31
0.658
BRU-THA-92256091-52
0.655
BRU-THA-92256091-15
0.655
BRU-THA-92256091-59
0.652
BRU-THA-92256091-61
0.652
BRU-THA-92256091-54
0.650
BRU-THA-92256091-18
0.649
WIL-UNI-354943b6-2
0.649
BRU-THA-92256091-68
0.644
BRU-THA-92256091-55
0.644
BRU-THA-92256091-42
0.643
BRU-THA-92256091-30
0.643
BRU-THA-92256091-23
0.643
BRU-THA-92256091-60
0.641
BRU-THA-92256091-79
0.638
BRU-THA-92256091-17
0.637
BRU-THA-92256091-14
0.637
BRU-THA-92256091-16
0.637
BRU-THA-92256091-20
0.637
WIL-UNI-354943b6-3
0.637
WIL-UNI-354943b6-7
0.637
BRU-THA-92256091-21
0.632
WIL-UNI-354943b6-5
0.632
BRU-THA-92256091-92
0.630
BRU-THA-92256091-85
0.626
WIL-UNI-354943b6-8
0.626
WIL-UNI-354943b6-12
0.626
BRU-THA-92256091-80
0.626
WIL-UNI-354943b6-14
0.626
BRU-THA-92256091-86
0.624
BRU-THA-92256091-93
0.622
WIL-UNI-354943b6-9
0.621
BRU-THA-92256091-75
0.617
BRU-THA-92256091-44
0.617
WIL-UNI-354943b6-1
0.615
WIL-UNI-354943b6-6
0.608
WIL-UNI-354943b6-11
0.605
WIL-UNI-354943b6-13
0.605
WIL-UNI-354943b6-4
0.605
BRU-THA-92256091-78
0.602
BRU-THA-92256091-83
0.600
BRU-THA-92256091-76
0.597
BRU-THA-92256091-84
0.589
BRU-THA-92256091-12
0.588
BRU-THA-92256091-91
0.585
BRU-THA-92256091-77
0.578
BRU-THA-92256091-88
0.574
BRU-THA-92256091-11
0.568
BRU-THA-92256091-7
0.566
BRU-THA-92256091-6
0.560
ALP-POS-e980f4ea-37
0.556
BRU-THA-92256091-33
0.554
BRU-THA-92256091-81
0.553
BRU-THA-92256091-82
0.553
BRU-THA-92256091-2
0.551
BRU-THA-92256091-9
0.551
BRU-THA-92256091-13
0.551
BRU-THA-92256091-25
0.545
BRU-THA-92256091-3
0.545
BRU-THA-92256091-5
0.545
BRU-THA-92256091-50
0.545
BRU-THA-92256091-34
0.541
BRU-THA-92256091-37
0.540
ALP-POS-e980f4ea-27
0.539
BRU-THA-92256091-27
0.538
BRU-THA-92256091-1
0.537
BRU-THA-92256091-38
0.537
BRU-THA-92256091-46
0.536
ALP-POS-e980f4ea-28
0.535
ALP-POS-ced8ea4d-37
0.533
ALP-POS-305f6ec3-33
0.533
BRU-THA-92256091-10
0.533
BRU-THA-92256091-69
0.533
BRU-THA-92256091-39
0.533
BRU-THA-92256091-36
0.532
ALP-POS-ced8ea4d-21
0.532
PET-UNK-48ab5cd7-3
0.525
ALP-POS-ced8ea4d-27
0.525
ALP-POS-e980f4ea-19
0.525
ALP-POS-e980f4ea-49
0.525
ALP-POS-305f6ec3-12
0.525
BRU-THA-92256091-35
0.524
BRU-THA-92256091-71
0.524