Molecular Properties | |
SMILES: | O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(CC(F)(F)F)c12 |
MW: | 378.07 |
Fraction sp3: | 0.16 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 41.99 |
cLogP: | 5.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
JOH-UNI-3fc3434e-3
1.000
MIC-UNK-50cce87d-1
0.649
MIC-UNK-50cce87d-2
0.644
MIC-UNK-50cce87d-3
0.627
MIC-UNK-50cce87d-4
0.610
JOH-UNI-3fc3434e-1
0.600
JOH-UNI-ee5ed7c8-1
0.600
JOH-UNI-ee5ed7c8-13
0.580
JOH-UNI-3fc3434e-13
0.580
JOH-UNI-ee5ed7c8-2
0.552
JOH-UNI-3fc3434e-2
0.552
SAM-UNK-2684b532-12
0.532
ADA-UCB-6c2cb422-1
0.506
JAN-GHE-5a013bed-10
0.500
MAT-POS-bb423b95-1
0.500
PET-UNK-8df914d1-3
0.500
SAM-UNK-2684b532-13
0.493
ALP-POS-95b75b4d-8
0.493
MAT-POS-f7918075-5
0.488
MAT-POS-bb423b95-2
0.488
MAT-POS-bb423b95-8
0.488
TRY-UNI-714a760b-3
0.487
JOH-UNI-6fede743-1
0.470
JOH-UNI-abfda500-5
0.468
ANN-UNI-98d2bf15-3
0.468
ALP-POS-95b75b4d-6
0.468
EDJ-MED-00c1612e-1
0.465
PET-UNK-8df914d1-1
0.465
EDJ-MED-c8e7a002-12
0.463
MAK-UNK-6ca90168-23
0.463
TRY-UNI-714a760b-6
0.462
MIC-UNK-d935700b-1
0.457
SAM-UNK-2684b532-11
0.457
ABI-SAT-4d06482b-2
0.456
EDG-MED-0da5ad92-21
0.455
JOH-UNI-3fc3434e-11
0.455
JOH-UNI-ee5ed7c8-11
0.455
MAT-POS-199e2e7c-1
0.452
ALP-POS-95b75b4d-7
0.451
JOH-UNI-abfda500-4
0.450
EDJ-MED-a364e151-1
0.447
MAT-POS-f7918075-3
0.447
MIC-UNK-08cd9c58-1
0.447
MAT-POS-bb423b95-9
0.446
MAT-POS-bb423b95-3
0.440
ALP-POS-0c2c77e1-1
0.440
EDJ-MED-a364e151-3
0.440
MAT-POS-bb423b95-5
0.439
MIC-UNK-67d4a29a-3
0.437
EDG-MED-0da5ad92-16
0.436
AGN-NEW-c7b24fe3-5
0.432
MAT-POS-f7918075-4
0.430
MAT-POS-f7918075-8
0.430
EDJ-MED-a364e151-2
0.430
MIC-UNK-8971c93c-1
0.430
ALP-POS-95b75b4d-5
0.429
MAT-POS-bb423b95-4
0.429
MAT-POS-f7918075-7
0.425
JAN-GHE-5a013bed-9
0.421
MIC-UNK-d935700b-2
0.419
MAK-UNK-ffc90da7-5
0.418
MAK-UNK-ffc90da7-8
0.418
MIC-UNK-67d4a29a-2
0.416
EDG-MED-0da5ad92-17
0.415
AGN-NEW-c7b24fe3-4
0.415
MIC-UNK-67d4a29a-1
0.414
EDG-MED-0da5ad92-14
0.412
EDG-MED-0da5ad92-12
0.412
MAT-POS-14ad9fe9-1
0.411
EDJ-MED-976da9a6-1
0.411
EDJ-MED-976da9a6-2
0.411
JAN-GHE-5a013bed-8
0.410
EDG-MED-0da5ad92-2
0.410
MAT-POS-f7918075-6
0.407
EDJ-MED-50fe53e8-2
0.407
MAK-UNK-ffc90da7-6
0.406
MAK-UNK-ffc90da7-3
0.404
JAN-GHE-5a013bed-6
0.403
JOH-UNI-3fc3434e-4
0.402
JOH-UNI-ee5ed7c8-4
0.402
VLA-UCB-00f2c2b3-7
0.400
EDG-MED-0da5ad92-13
0.400
PET-UNK-8df914d1-4
0.400
JOH-UNI-6fede743-2
0.398
NAU-LAT-e1818702-10
0.397
JAN-GHE-5a013bed-7
0.397
MIC-UNK-67d4a29a-4
0.396
EDJ-MED-49816e9b-3
0.395
AGN-NEW-c7b24fe3-1
0.393
MIC-UNK-66895286-1
0.392
PET-UNK-8df914d1-5
0.388
JOH-UNI-6fede743-5
0.385
RAL-THA-2d450e86-10
0.384
ALP-POS-3b848b35-3
0.384
RAL-THA-2d450e86-31
0.382
MAT-POS-4211dce8-1
0.379
RAL-THA-2d450e86-13
0.379
JOH-UNI-3fc3434e-8
0.378
JOH-UNI-ee5ed7c8-8
0.378
EDJ-MED-c8e7a002-5
0.376