Molecular Properties | |
SMILES: | C#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1 |
MW: | 375.11 |
Fraction sp3: | 0.18 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 45.23 |
cLogP: | 4.06 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
PET-UNK-162c14b2-1
0.845
MAT-POS-61f37a1a-12
0.845
MAT-POS-4223bc15-23
0.764
MAT-POS-8293a91a-5
0.764
MAT-POS-8293a91a-4
0.764
EDJ-MED-c40d95bc-2
0.761
MAT-POS-4223bc15-21
0.761
MAT-POS-4223bc15-25
0.761
MAT-POS-4223bc15-26
0.744
MIC-UNK-482af05e-2
0.744
MAT-POS-4223bc15-27
0.744
RAL-THA-ee48ba5f-5
0.744
RAL-THA-ee48ba5f-4
0.736
MIC-UNK-482af05e-1
0.728
MAT-POS-4223bc15-24
0.728
MAT-POS-4223bc15-22
0.728
JOH-UNI-ededfdb6-1
0.723
MAT-POS-5cd9ea36-13
0.723
MAT-POS-4223bc15-28
0.720
MAT-POS-5cd9ea36-15
0.716
MAT-UNK-35705829-1
0.713
EDJ-MED-fa7708b3-1
0.713
RAL-THA-ee48ba5f-1
0.713
MAT-UNK-f490e871-1
0.705
MAT-UNK-04ae9652-1
0.705
RAL-THA-ee48ba5f-2
0.705
EDJ-MED-c82a5324-3
0.701
EDJ-MED-c82a5324-2
0.701
MAT-POS-dd3ad2b5-2
0.700
MAT-POS-4223bc15-19
0.700
PET-UNK-9b23ef84-2
0.700
RAL-THA-6e4c80cf-1
0.700
BEN-DND-f2e727cd-6
0.697
MAT-POS-dd3ad2b5-1
0.697
NIR-WEI-dcc3321b-6
0.694
RAL-THA-ee48ba5f-6
0.691
CLI-TLC-36f34aa2-1
0.691
ALF-EVA-0e90125c-9
0.684
PET-UNK-5ba9a1cb-2
0.684
PET-UNK-5ba9a1cb-3
0.684
MAT-POS-dd3ad2b5-4
0.681
MAT-POS-dd3ad2b5-3
0.681
MAT-POS-24589f88-2
0.681
MAT-POS-24589f88-3
0.681
MAT-POS-4223bc15-17
0.677
MAT-POS-4223bc15-6
0.677
PET-UNK-5ba9a1cb-1
0.677
EDJ-MED-fa7708b3-2
0.677
MAT-POS-4223bc15-20
0.674
RAL-THA-6e4c80cf-2
0.674
EDJ-MED-c40d95bc-1
0.673
EDJ-MED-12c4873b-3
0.670
RAL-THA-ee48ba5f-3
0.670
EDJ-MED-fa7708b3-3
0.670
MAT-POS-4223bc15-18
0.667
MAT-POS-4223bc15-35
0.663
BRU-THA-d60fe444-1
0.663
MAT-POS-dd3ad2b5-5
0.660
MAT-POS-4223bc15-3
0.660
MAT-POS-4223bc15-1
0.660
MAT-POS-4223bc15-2
0.653
PET-UNK-d61f3ea6-2
0.653
MAT-POS-4223bc15-33
0.649
MAT-POS-5cd9ea36-17
0.649
MAT-POS-4223bc15-5
0.649
PET-UNK-af70882d-2
0.646
PET-UNK-162c14b2-2
0.646
MAT-POS-4223bc15-13
0.646
BRU-THA-98e973b9-1
0.646
PET-UNK-94036022-8
0.644
PET-UNK-94036022-1
0.644
XIA-UNK-284f966f-1
0.644
EDJ-MED-76744c27-3
0.643
PET-UNK-d61f3ea6-1
0.643
MAT-POS-5cd9ea36-4
0.643
MAT-POS-5cd9ea36-24
0.643
CLI-TLC-3a13eaf2-1
0.639
EDJ-MED-1981ceba-2
0.639
BEN-DND-32596b04-7
0.639
VLA-UNK-5b0345c3-2
0.637
EDJ-MED-7f6e5b75-1
0.636
DAR-DIA-4987d2cd-1
0.636
PET-UNK-af70882d-4
0.636
PET-UNK-af70882d-3
0.636
EDJ-MED-76744c27-5
0.636
ANN-CHE-e1757302-1
0.634
DAR-DIA-4987d2cd-2
0.633
MAT-POS-4223bc15-7
0.633
MAT-POS-4223bc15-15
0.633
MAT-POS-5cd9ea36-2
0.633
PET-UNK-615ad708-5
0.630
EDJ-MED-c82a5324-1
0.630
MAT-POS-4223bc15-34
0.630
DAR-DIA-d8bd013f-4
0.630
PET-UNK-9b23ef84-11
0.630
PET-UNK-9b23ef84-6
0.630
DAR-DIA-d8bd013f-2
0.630
PET-UNK-ff046148-1
0.630
PET-UNK-615ad708-2
0.630
MAT-POS-5cd9ea36-16
0.630