Molecular Properties | |
SMILES: | COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F |
MW: | 399.08 |
Fraction sp3: | 0.15 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 80.32 |
cLogP: | 3.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-7279c968-8
1.000
PET-UNK-b38839dc-14
0.787
PET-UNK-7279c968-9
0.736
PET-UNK-e9bc7c59-2
0.698
PET-UNK-e9bc7c59-3
0.691
PET-UNK-fe31e24a-1
0.681
PET-UNK-7279c968-6
0.681
ALP-POS-f1807566-2
0.681
PET-UNK-7279c968-5
0.667
ALP-POS-6f6ae286-1
0.667
MIC-UNK-91acba05-1
0.641
MAT-POS-22e8b45a-1
0.641
ROB-UNI-322e8f70-3
0.641
MAT-POS-865c3497-1
0.641
MAT-POS-865c3497-2
0.641
PET-UNK-7279c968-7
0.639
EDJ-MED-827e7cb4-1
0.629
PET-UNK-fe31e24a-2
0.629
EDJ-MED-d9f3798e-1
0.604
PET-UNK-e9bc7c59-1
0.592
PET-UNK-7279c968-3
0.588
PET-UNK-b38839dc-16
0.578
PET-UNK-b38839dc-12
0.577
PET-UNK-7279c968-4
0.577
PET-UNK-b38839dc-4
0.574
PET-UNK-7279c968-1
0.571
PET-UNK-7279c968-2
0.562
PET-UNK-b38839dc-7
0.552
PET-UNK-f9b7ae87-8
0.543
PET-UNK-b38839dc-28
0.543
PET-UNK-b38839dc-10
0.537
EDJ-MED-dd2a8363-5
0.510
PET-UNK-b38839dc-1
0.500
MAT-POS-29385cc1-1
0.500
PET-UNK-19e211a9-5
0.492
EDJ-MED-dd2a8363-4
0.472
DAR-DIA-9f765dc6-1
0.471
DAR-DIA-9f765dc6-3
0.471
DAR-DIA-9f765dc6-4
0.471
EDJ-MED-dd2a8363-1
0.471
EDJ-MED-dd2a8363-3
0.467
EDJ-MED-827e7cb4-8
0.463
RAL-THA-5ed3c24e-3
0.450
RUB-POS-1325a9ea-10
0.444
PET-UNK-e9bc7c59-6
0.443
MIC-UNK-8758c41d-2
0.442
EDJ-MED-827e7cb4-7
0.442
PET-UNK-b38839dc-17
0.441
PET-UNK-e9bc7c59-5
0.439
DAR-DIA-9f765dc6-2
0.438
DAR-DIA-9f765dc6-6
0.438
DAR-DIA-9f765dc6-5
0.438
EDJ-MED-f9b78f78-5
0.437
PET-UNK-b38839dc-5
0.436
PET-UNK-b38839dc-19
0.429
PET-UNK-b78139fa-6
0.425
MAR-UCB-6ab2ec87-1
0.423
PET-UNK-b38839dc-22
0.422
ERI-UCB-b3e6b0c2-16
0.421
ERI-UCB-b3e6b0c2-8
0.421
PET-UNK-b38839dc-8
0.421
PET-UNK-b38839dc-29
0.421
MAT-POS-af1eef35-3
0.421
BEN-DND-d6f8d3c6-1
0.421
ALP-POS-a577c8a2-1
0.421
EDJ-MED-e18764cb-2
0.421
PET-UNK-fe31e24a-5
0.420
PET-UNK-b38839dc-11
0.419
EDJ-MED-f9b78f78-1
0.418
EDJ-MED-eb111c00-2
0.417
PET-UNK-f9b7ae87-9
0.417
PET-UNK-7bb24635-5
0.416
PET-UNK-ee8352fa-5
0.414
ERI-UCB-b3e6b0c2-2
0.413
PET-UNK-2c6614b6-7
0.413
PET-UNK-81b485b5-7
0.412
PET-UNK-81b485b5-21
0.412
JOH-UNI-d2a12aa9-4
0.411
PET-UNK-329a9ce9-4
0.410
ERI-UCB-b3e6b0c2-11
0.409
EDJ-MED-12c4873b-8
0.409
EDJ-MED-43f8f7d6-8
0.409
RAL-THA-8f106089-2
0.409
RAL-THA-8f106089-1
0.409
EDJ-MED-d165ed91-6
0.408
ALP-POS-f1807566-1
0.407
MAT-POS-acfe5bae-6
0.407
EDJ-MED-827e7cb4-4
0.407
JOH-UNI-d2a12aa9-2
0.407
PET-UNK-09a29654-3
0.403
PET-UNK-e9bc7c59-9
0.402
PET-UNK-b38839dc-25
0.400
EDJ-MED-41558c53-9
0.400
EDJ-MED-f9b78f78-2
0.397
MIC-UNK-91acba05-2
0.394
MAT-POS-777f5926-1
0.394
PET-UNK-7fb4f80a-4
0.394
EDJ-MED-eb111c00-1
0.394
MAT-POS-22e8b45a-4
0.394
EDJ-MED-d9f3798e-2
0.393