Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21 |
MW: | 339.08 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 64.11 |
cLogP: | 3.79 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-c0891748-8
1.000
ALP-POS-fe871b40-5
1.000
RAL-THA-05e671eb-25
1.000
EDJ-MED-12f7f543-1
1.000
RAL-THA-05e671eb-16
0.659
ALP-UNI-3735e77e-2
0.659
ALP-POS-ce760d3f-1
0.651
EDJ-MED-e4b030d8-5
0.648
MAT-POS-f7918075-1
0.647
MAT-POS-b3e365b9-2
0.647
MAT-POS-b3e365b9-1
0.647
VLA-UCB-1dbca3b4-15
0.647
RAL-THA-05e671eb-17
0.644
RAL-THA-05e671eb-18
0.644
RAL-THA-05e671eb-20
0.640
ALP-POS-fe871b40-1
0.640
RAL-THA-05e671eb-21
0.639
ALP-POS-869ac754-2
0.631
EDJ-MED-e4b030d8-4
0.630
DAR-DIA-6a508060-4
0.629
RAL-THA-05e671eb-19
0.629
MAT-POS-43fe65f4-1
0.629
EDJ-MED-e4b030d8-7
0.629
RAL-THA-05e671eb-3
0.628
ALP-POS-869ac754-1
0.616
RAL-THA-05e671eb-2
0.616
RYA-UNI-6d7114fd-1
0.616
DAR-DIA-0587064e-12
0.613
MAT-POS-5369c344-4
0.613
LAU-MED-88a3970a-5
0.609
LAU-MED-88a3970a-6
0.609
LAU-MED-88a3970a-2
0.606
MAT-POS-5369c344-1
0.606
DAR-DIA-0587064e-15
0.606
LAU-MED-88a3970a-1
0.606
MIC-UNK-08fa0751-1
0.606
RAL-THA-05e671eb-26
0.602
RAL-THA-05e671eb-22
0.600
DAR-DIA-0587064e-17
0.600
MAT-POS-5369c344-7
0.596
LAU-MED-88a3970a-7
0.596
LAU-MED-88a3970a-8
0.596
RAL-THA-05e671eb-11
0.596
ROB-UNI-611831f5-2
0.596
ALP-UNI-3735e77e-3
0.596
ALP-POS-fe871b40-6
0.596
LAU-MED-88a3970a-4
0.594
LAU-MED-88a3970a-3
0.594
MAT-POS-5369c344-2
0.592
DAR-DIA-0587064e-10
0.592
RAL-THA-05e671eb-23
0.591
RAL-THA-05e671eb-24
0.591
LAU-MED-88a3970a-16
0.589
LAU-MED-88a3970a-18
0.589
LAU-MED-88a3970a-17
0.589
LAU-MED-88a3970a-9
0.589
LAU-MED-88a3970a-15
0.589
LAU-MED-88a3970a-10
0.589
RAL-THA-05e671eb-9
0.589
ALP-POS-fe871b40-9
0.589
MAT-POS-a13804f0-2
0.589
MAT-POS-a13804f0-3
0.589
ALP-POS-d91e0300-1
0.589
RAL-THA-05e671eb-10
0.589
RAL-THA-05e671eb-1
0.588
VLA-UCB-50c39ae8-8
0.588
VLA-UCB-05e51b3f-11
0.588
RAL-THA-05e671eb-15
0.584
MAT-POS-11b63608-1
0.584
ALP-POS-c86619f0-1
0.584
LAU-MED-88a3970a-11
0.583
LAU-MED-88a3970a-13
0.583
LAU-MED-88a3970a-12
0.583
LAU-MED-88a3970a-14
0.583
VLA-UNK-9a7dc93f-4
0.576
DAR-DIA-0587064e-19
0.576
MAT-POS-5369c344-3
0.576
RAL-THA-05e671eb-13
0.573
RAL-THA-05e671eb-4
0.573
ADA-UCB-dc2b944c-7
0.573
DAR-DIA-6a508060-3
0.571
DAR-DIA-6a508060-5
0.571
ALF-EVA-5b152d2f-1
0.571
RAL-THA-05e671eb-7
0.571
RAL-THA-05e671eb-12
0.567
RAL-THA-05e671eb-5
0.567
ADA-UCB-dc2b944c-5
0.567
RAL-THA-05e671eb-6
0.565
MAT-POS-5369c344-5
0.564
DAR-DIA-23e5a6a0-8
0.564
NAU-LAT-0543f7f2-10
0.564
DAR-DIA-23e5a6a0-5
0.564
DAR-DIA-0587064e-22
0.564
DAR-DIA-23e5a6a0-3
0.564
DAR-DIA-23e5a6a0-10
0.560
DAR-DIA-0587064e-20
0.559
LUO-POS-868e8996-13
0.556
LUO-POS-868e8996-14
0.556
MIC-UNK-91acba05-3
0.556
MAT-POS-66a736cf-1
0.556