Molecular Properties | |
SMILES: | COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1 |
MW: | 405.12 |
Fraction sp3: | 0.13 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 56.15 |
cLogP: | 4.79 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Singel acyclic N-N bonds
ALP-POS-a3de0cb1-12
0.710
JAN-GHE-5a013bed-2
0.529
ALP-POS-bad7201a-8
0.510
ALP-POS-a3de0cb1-7
0.500
MAT-POS-3b92565d-11
0.495
ALP-POS-8ed8d9ec-15
0.475
BAR-COM-0f94fc3d-12
0.466
ALP-POS-8ed8d9ec-14
0.463
MAT-POS-3b92565d-10
0.453
JAN-GHE-f4ca5a00-7
0.452
BAR-COM-0f94fc3d-24
0.436
MAT-POS-c478e61b-2
0.435
JAN-GHE-f4ca5a00-9
0.420
ALP-POS-a3de0cb1-13
0.416
BAR-COM-0f94fc3d-32
0.406
MAT-POS-c478e61b-1
0.398
MAT-POS-3b92565d-12
0.398
MAT-POS-06036648-8
0.398
BAR-COM-0f94fc3d-42
0.392
BAR-COM-0f94fc3d-10
0.360
JAN-GHE-f4ca5a00-3
0.355
JAN-GHE-f4ca5a00-1
0.355
KRI-MAR-d2e3ef86-2
0.349
CHO-MSK-00c5269a-2
0.342
JAN-GHE-5a013bed-3
0.340
BAR-COM-0f94fc3d-37
0.318
ALP-POS-ddb41b15-9
0.316
BAR-COM-0f94fc3d-8
0.315
JIN-POS-6dc588a4-1
0.310
BEN-DND-02317c5c-11
0.310
MAT-POS-bfb445d4-2
0.310
BEN-DND-61647d40-13
0.310
MAR-TRE-d0525fbf-6
0.308
EDJ-MED-06d94977-2
0.308
EDJ-MED-7bb79bc5-1
0.306
EDJ-MED-c8e7a002-3
0.305
MAT-POS-0c8fa4a7-2
0.305
PET-UNK-8df914d1-1
0.302
EDJ-MED-00c1612e-1
0.302
EDJ-MED-6e43a462-2
0.302
BAR-COM-0f94fc3d-29
0.301
ALP-POS-a3de0cb1-14
0.298
EDJ-MED-6e43a462-3
0.298
ALP-POS-bad7201a-7
0.297
MAT-POS-53907a1c-1
0.292
ALP-POS-a3de0cb1-3
0.292
JAN-GHE-f4ca5a00-8
0.290
MAT-POS-c20a539d-1
0.287
EDJ-MED-6e43a462-1
0.287
ALP-POS-8ed8d9ec-9
0.287
ALP-POS-ddb41b15-8
0.287
MAT-POS-3b92565d-13
0.286
EDJ-MED-c8e7a002-2
0.286
BEN-DND-1e24cf73-7
0.284
MAR-LAB-ff9967db-12
0.284
JAN-GHE-74b8b0cb-2
0.282
BAR-COM-655b106d-4
0.282
EDJ-MED-50fe53e8-3
0.282
JAG-UCB-cedd89ab-2
0.281
MAT-POS-6da3605a-2
0.281
TAT-ENA-80bfd3e5-33
0.281
NAU-LAT-a5c7d7cb-11
0.279
MAR-TRE-74c6519b-62
0.279
JAN-GHE-f4ca5a00-10
0.277
JAN-GHE-f4ca5a00-18
0.277
EDJ-MED-c8e7a002-17
0.276
MAT-POS-0c8fa4a7-3
0.275
BEN-DND-1e24cf73-6
0.273
EDJ-MED-97c1bf5c-2
0.273
JAN-GHE-f4ca5a00-14
0.272
ALP-POS-3b848b35-3
0.272
EDJ-MED-b24713dc-2
0.272
JAN-GHE-5a013bed-5
0.272
EDJ-MED-97c1bf5c-1
0.270
JIN-POS-6dc588a4-9
0.269
JAN-GHE-f4ca5a00-19
0.268
VLA-UNK-4cf5aa07-1
0.267
PET-UNK-158bee2a-1
0.267
JOH-UNI-6fede743-4
0.267
JIN-POS-6dc588a4-17
0.267
PET-UNK-e274cad4-6
0.267
DAR-DIA-2964957d-6
0.266
EDJ-MED-c8e7a002-1
0.266
EDJ-MED-6e43a462-13
0.266
JAN-GHE-5a013bed-4
0.265
MAR-TRE-e86a56b5-74
0.265
AAR-POS-0daf6b7e-10
0.264
MAT-POS-06036648-7
0.263
ALP-POS-75715966-5
0.263
MAR-TRE-b77b7921-55
0.263
JOH-UNI-6fede743-2
0.262
JIN-POS-6dc588a4-23
0.262
MAR-LAB-ff9967db-27
0.262
MAT-POS-90fd5f68-41
0.261
MAT-POS-06036648-9
0.261
PET-UNK-f4e47ebd-1
0.261
PET-UNK-f4e47ebd-2
0.261
MAT-POS-90fd5f68-23
0.261
EDG-MED-0da5ad92-15
0.260
GIA-UNK-4de5abb1-5
0.260