Molecular Properties | |
SMILES: | COc1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1 |
MW: | 381.09 |
Fraction sp3: | 0.15 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 80.32 |
cLogP: | 3.36 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-fe31e24a-1
1.000
EDJ-MED-827e7cb4-1
0.714
PET-UNK-fe31e24a-2
0.714
PET-UNK-7279c968-6
0.696
PET-UNK-b38839dc-14
0.688
EDJ-MED-d9f3798e-1
0.684
PET-UNK-b38839dc-13
0.681
PET-UNK-7279c968-8
0.681
MAT-POS-865c3497-1
0.674
MAT-POS-865c3497-2
0.674
MIC-UNK-91acba05-1
0.674
MAT-POS-22e8b45a-1
0.674
ROB-UNI-322e8f70-3
0.674
PET-UNK-e9bc7c59-1
0.670
PET-UNK-7279c968-9
0.642
PET-UNK-7279c968-7
0.635
PET-UNK-fe31e24a-5
0.635
PET-UNK-7279c968-5
0.611
ALP-POS-6f6ae286-1
0.611
PET-UNK-e9bc7c59-2
0.610
PET-UNK-b38839dc-12
0.606
PET-UNK-7279c968-4
0.606
PET-UNK-e9bc7c59-3
0.604
PET-UNK-7279c968-3
0.600
EDJ-MED-dd2a8363-5
0.582
MAT-POS-f9802937-7
0.577
PET-UNK-7279c968-2
0.574
PET-UNK-7279c968-1
0.567
ERI-UCB-b3e6b0c2-8
0.538
EDJ-MED-827e7cb4-8
0.529
PET-UNK-fe31e24a-3
0.529
MAT-POS-ec6d90b7-6
0.520
EDJ-MED-611d11e7-8
0.520
MAT-POS-96f51285-6
0.520
MAT-POS-96f51285-3
0.500
EDJ-MED-611d11e7-9
0.500
PET-UNK-8df914d1-1
0.484
EDJ-MED-00c1612e-1
0.484
EDJ-MED-dd2a8363-4
0.481
EDJ-MED-dd2a8363-1
0.480
PET-UNK-19e211a9-9
0.479
EDJ-MED-dd2a8363-3
0.476
DAR-DIA-9f765dc6-2
0.475
DAR-DIA-9f765dc6-6
0.475
DAR-DIA-9f765dc6-5
0.475
RAL-THA-5ed3c24e-3
0.474
EDJ-MED-1b5395f9-2
0.472
EDJ-MED-1b5395f9-3
0.472
EDJ-MED-1b5395f9-1
0.472
DAR-DIA-9f765dc6-4
0.466
DAR-DIA-9f765dc6-1
0.466
DAR-DIA-9f765dc6-3
0.466
MIC-UNK-8758c41d-2
0.465
ERI-UCB-b3e6b0c2-2
0.462
PET-UNK-fe31e24a-7
0.459
ALF-EVA-0b412456-2
0.459
ERI-UCB-b3e6b0c2-7
0.459
EDJ-MED-827e7cb4-7
0.451
ERI-UCB-b3e6b0c2-9
0.450
MAT-POS-edabd372-1
0.444
TET-ENA-9b1de71a-1
0.444
PET-UNK-fe31e24a-6
0.444
BEN-DND-c852c98b-6
0.444
EDJ-MED-827e7cb4-4
0.440
BEN-DND-c852c98b-2
0.440
ALP-POS-ce760d3f-6
0.439
MAT-POS-c7726e07-4
0.438
MAT-POS-c7726e07-3
0.438
MAT-POS-e119ab4f-2
0.438
EDJ-MED-d9f3798e-2
0.438
MAT-POS-97ec4bd1-4
0.435
EDJ-MED-f9b78f78-5
0.431
MAR-UCB-6ab2ec87-1
0.431
EDJ-MED-e18764cb-2
0.429
EDJ-MED-12c4873b-8
0.429
EDJ-MED-43f8f7d6-8
0.429
RAL-THA-8f106089-2
0.429
RAL-THA-8f106089-1
0.429
BEN-DND-d6f8d3c6-1
0.429
MAT-POS-af1eef35-3
0.429
ALP-POS-a577c8a2-1
0.429
EDJ-MED-827e7cb4-3
0.426
EDJ-MED-ce467fd5-1
0.426
EDJ-MED-827e7cb4-2
0.425
EDJ-MED-eb111c00-2
0.425
ALF-EVA-5b152d2f-2
0.425
EDG-MED-f9979214-2
0.422
ALP-POS-6f6ae286-7
0.422
EDJ-MED-ba7e64f2-1
0.419
BEN-DND-c852c98b-4
0.419
BEN-DND-d1eb1f41-10
0.418
MAT-POS-86c60949-2
0.418
PET-UNK-e9bc7c59-4
0.417
BEN-DND-c852c98b-3
0.417
ERI-UCB-b3e6b0c2-16
0.416
MAT-POS-22e8b45a-4
0.415
MAT-POS-777f5926-1
0.415
MIC-UNK-91acba05-2
0.415
EDJ-MED-eb111c00-1
0.415
MAT-POS-24589f88-1
0.414