Molecular Properties | |
SMILES: | C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O |
MW: | 389.09 |
Fraction sp3: | 0.14 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 62.3 |
cLogP: | 3.7 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
PET-UNK-4d432d33-5
1.000
PET-UNK-4d432d33-2
0.890
PET-UNK-4d432d33-6
0.890
PET-UNK-f860268d-2
0.791
PET-UNK-f860268d-5
0.791
EDJ-MED-eb111c00-3
0.782
MIC-UNK-482af05e-4
0.764
MAT-POS-acfe5bae-2
0.756
EDJ-MED-015fb6b4-2
0.756
EDJ-MED-eb111c00-4
0.756
MAT-POS-a54ce14d-3
0.756
MIC-UNK-482af05e-3
0.756
MAT-POS-a54ce14d-2
0.756
RAL-THA-5e0a6f1a-1
0.739
PET-UNK-c7ac4d9e-1
0.739
PET-UNK-c7ac4d9e-2
0.739
EDJ-MED-eb111c00-2
0.731
RAL-THA-a9c31980-1
0.723
ALP-POS-b3e0acc5-1
0.723
EDJ-MED-c99b2211-2
0.723
RAL-THA-a9c31980-4
0.723
LUO-POS-868e8996-3
0.723
LUO-POS-868e8996-4
0.723
EDJ-MED-43f8f7d6-4
0.716
RAL-THA-a9c31980-3
0.716
EDJ-MED-43f8f7d6-3
0.716
JOH-UNI-6b98e24c-1
0.716
RAL-THA-a9c31980-6
0.708
RAL-THA-a9c31980-5
0.708
EDJ-MED-eb111c00-1
0.705
MIC-UNK-91acba05-2
0.705
PET-UNK-37251634-8
0.701
PET-UNK-37251634-9
0.701
PET-UNK-37251634-1
0.701
PET-UNK-37251634-16
0.701
RAL-THA-a9c31980-2
0.701
EDJ-MED-c99b2211-1
0.701
PET-UNK-37251634-10
0.694
PET-UNK-37251634-14
0.694
PET-UNK-37251634-15
0.694
RAL-THA-a9c31980-8
0.694
PET-UNK-37251634-11
0.694
PET-UNK-37251634-2
0.694
PET-UNK-37251634-3
0.694
PET-UNK-37251634-6
0.694
EDJ-MED-43f8f7d6-6
0.694
PET-UNK-37251634-7
0.694
PET-UNK-37251634-12
0.694
PET-UNK-37251634-4
0.694
PET-UNK-37251634-13
0.687
PET-UNK-37251634-5
0.687
RAL-THA-a9c31980-9
0.687
PET-UNK-d62a9a75-1
0.687
PET-UNK-d62a9a75-2
0.687
PET-UNK-d62a9a75-3
0.687
PET-UNK-d62a9a75-4
0.687
EDJ-MED-cc48ee33-6
0.687
PET-UNK-c671f938-2
0.681
PET-UNK-c671f938-6
0.681
EDJ-MED-0047eae5-1
0.667
MAT-POS-acfe5bae-3
0.663
EDJ-MED-12c4873b-4
0.663
EDJ-MED-43f8f7d6-1
0.663
LUO-POS-3f66b338-1
0.663
PET-UNK-c671f938-5
0.656
PET-UNK-c671f938-1
0.656
EDJ-MED-12c4873b-8
0.649
EDJ-MED-43f8f7d6-8
0.649
RAL-THA-8f106089-1
0.649
RAL-THA-8f106089-2
0.649
MAT-POS-e2d70d27-1
0.649
EDJ-MED-0047eae5-2
0.639
EDJ-MED-43f8f7d6-7
0.633
EDJ-MED-12c4873b-6
0.633
RAL-THA-8f106089-3
0.633
RAL-THA-8f106089-4
0.633
EDJ-MED-e9a22d5d-1
0.625
PET-UNK-8f269638-1
0.624
PET-UNK-8f269638-2
0.624
ALP-POS-c56c1477-3
0.621
LUO-POS-8701f4c8-1
0.620
EDJ-MED-43f8f7d6-2
0.620
EDJ-MED-12c4873b-2
0.620
PET-UNK-c671f938-3
0.620
PET-UNK-c671f938-7
0.620
JOH-UNI-6b98e24c-2
0.620
PET-UNK-c671f938-4
0.612
PET-UNK-c671f938-8
0.612
PET-UNK-5ad1c31a-2
0.606
PET-UNK-5ad1c31a-8
0.606
MAT-POS-acfe5bae-4
0.604
TET-ENA-df1c4375-1
0.604
EDJ-MED-cc48ee33-1
0.602
EDJ-MED-41558c53-9
0.600
EDJ-MED-968bafd9-1
0.600
EDJ-MED-0186a59b-6
0.596
LUO-POS-edefcc0e-1
0.596
LUO-POS-74179f4f-1
0.596
PET-UNK-9b23ef84-2
0.594
MAT-POS-dd3ad2b5-2
0.594