Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(OCC2(c3nnn[nH]3)CC2)CCOc2ccc(Cl)cc21 |
MW: | 476.14 |
Fraction sp3: | 0.29 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 114.91 |
cLogP: | 3.77 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDG-MED-4c68219f-8
0.771
ED_-GRI-5b13fbe2-56
0.766
EDG-MED-4c68219f-2
0.718
ED_-GRI-5b13fbe2-72
0.716
EDG-MED-4c68219f-10
0.716
EDG-MED-4c68219f-12
0.716
RAL-THA-58fba2bc-2
0.716
MIC-UNK-ddc6ad53-1
0.716
EDG-MED-4c68219f-6
0.716
RAL-THA-58fba2bc-4
0.716
PET-UNK-824b5c6a-1
0.713
PET-UNK-824b5c6a-2
0.709
PET-UNK-3bb57da2-3
0.709
ED_-GRI-5b13fbe2-3
0.705
ED_-GRI-5b13fbe2-4
0.705
ED_-GRI-5b13fbe2-10
0.705
ED_-GRI-5b13fbe2-5
0.705
MIC-UNK-ddc6ad53-3
0.705
EDG-MED-4c68219f-16
0.695
ED_-GRI-5b13fbe2-68
0.695
ED_-GRI-5b13fbe2-9
0.693
MIC-UNK-ddc6ad53-2
0.692
PET-UNK-5d7c542f-4
0.689
PET-UNK-0cc03aae-5
0.689
MIC-UNK-5d22d78d-1
0.686
PET-UNK-3bb57da2-1
0.686
PET-UNK-49566573-1
0.682
ED_-GRI-5b13fbe2-30
0.682
PET-UNK-4880b143-1
0.682
PET-UNK-0cc03aae-1
0.682
ED_-GRI-5b13fbe2-40
0.679
ED_-GRI-5b13fbe2-41
0.679
ED_-GRI-5b13fbe2-33
0.679
PET-UNK-e5587e5d-1
0.676
PET-UNK-3bb57da2-2
0.673
PET-UNK-acd70dee-1
0.673
PET-UNK-acd70dee-5
0.673
PET-UNK-83d689b6-3
0.673
PET-UNK-acd70dee-4
0.670
PET-UNK-d9de6a0b-2
0.670
PET-UNK-5d7c542f-3
0.670
MIC-UNK-5d22d78d-3
0.667
PET-UNK-d9de6a0b-1
0.667
CHO-MSK-5891c1ff-12
0.667
ED_-GRI-5b13fbe2-42
0.667
ED_-GRI-5b13fbe2-57
0.667
EDJ-MED-28ec730d-5
0.667
ED_-GRI-5b13fbe2-43
0.667
PET-UNK-5d7c542f-5
0.667
MIC-UNK-5d22d78d-2
0.667
ED_-GRI-5b13fbe2-69
0.667
PET-UNK-acd70dee-6
0.667
ED_-GRI-5b13fbe2-70
0.667
ED_-GRI-5b13fbe2-71
0.667
ED_-GRI-5b13fbe2-53
0.664
PET-UNK-0cc03aae-3
0.664
EDJ-MED-28ec730d-4
0.664
EDG-MED-4c68219f-15
0.664
ED_-GRI-5b13fbe2-59
0.664
ED_-GRI-5b13fbe2-48
0.664
PET-UNK-3bb57da2-4
0.664
PET-UNK-0cc03aae-2
0.664
ED_-GRI-5b13fbe2-29
0.664
PET-UNK-83d689b6-4
0.661
EDG-MED-4c68219f-17
0.661
ED_-GRI-5b13fbe2-47
0.661
MIC-UNK-5d22d78d-4
0.661
ED_-GRI-5b13fbe2-51
0.658
CHO-MSK-5891c1ff-8
0.658
PET-UNK-49566573-2
0.658
PET-UNK-acd70dee-3
0.655
ED_-GRI-5b13fbe2-11
0.652
ED_-GRI-5b13fbe2-15
0.652
ED_-GRI-5b13fbe2-39
0.652
PET-UNK-0cc03aae-4
0.652
ED_-GRI-5b13fbe2-14
0.652
ED_-GRI-5b13fbe2-25
0.652
CHO-MSK-5891c1ff-7
0.649
PET-UNK-83d689b6-2
0.649
CHO-MSK-5891c1ff-10
0.649
PET-UNK-acd70dee-2
0.649
CHO-MSK-5891c1ff-3
0.646
ED_-GRI-5b13fbe2-8
0.646
ED_-GRI-5b13fbe2-13
0.646
EDG-MED-4c68219f-7
0.646
CHO-MSK-5891c1ff-9
0.646
ED_-GRI-5b13fbe2-22
0.643
ED_-GRI-5b13fbe2-20
0.643
ED_-GRI-5b13fbe2-62
0.643
ED_-GRI-5b13fbe2-21
0.643
ED_-GRI-5b13fbe2-34
0.641
ED_-GRI-5b13fbe2-55
0.641
PET-UNK-29afea89-2
0.641
EDG-MED-0e5afe9d-3
0.641
EDJ-MED-d08626de-1
0.641
EDJ-MED-d08626de-2
0.641
CHO-MSK-5891c1ff-11
0.640
ED_-GRI-5b13fbe2-19
0.640
DAR-DIA-e7614d05-2
0.638
ALP-POS-93b3621f-1
0.638