Molecular Properties | |
SMILES: | O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21 |
MW: | 360.05 |
Fraction sp3: | 0.18 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 58.43 |
cLogP: | 3.47 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-3ccb8ef6-1
BEN-DND-a02b439d-7
0.639
BEN-DND-a02b439d-8
0.616
BEN-DND-a02b439d-5
0.612
MAT-POS-500f4700-2
0.551
BEN-DND-02317c5c-5
0.551
BEN-DND-02317c5c-2
0.533
EDJ-MED-827e7cb4-7
0.516
BEN-DND-02317c5c-7
0.500
BEN-DND-a02b439d-14
0.489
BEN-DND-02317c5c-4
0.484
BEN-DND-34fc7f90-6
0.479
BEN-DND-02317c5c-6
0.479
BEN-DND-02317c5c-3
0.468
MAT-POS-51833a24-1
0.468
BEN-DND-34fc7f90-7
0.457
BEN-DND-34fc7f90-5
0.443
BEN-DND-02317c5c-1
0.437
BEN-DND-a02b439d-10
0.426
JUL-TUD-ba2aea69-1
0.423
JUL-TUD-06b2044f-1
0.423
PET-UNK-8df914d1-2
0.404
BEN-DND-a02b439d-6
0.384
BEN-DND-a02b439d-4
0.366
CAR-UNK-140e3209-1
0.343
JUL-TUD-06b2044f-3
0.333
EDJ-MED-827e7cb4-8
0.327
MAT-POS-3ccb8ef6-1
0.327
MAT-POS-3ccb8ef6-2
0.327
MAT-POS-d8472c4f-5
0.327
BEN-DND-f2e727cd-5
0.327
JUL-TUD-06b2044f-60
0.309
MAT-POS-51833a24-5
0.306
MAT-POS-51833a24-2
0.303
JUL-TUD-06b2044f-5
0.302
JUL-TUD-06b2044f-22
0.297
BEN-DND-a02b439d-2
0.295
MAT-POS-51833a24-6
0.295
BEN-DND-a02b439d-1
0.292
MAT-POS-51833a24-4
0.288
JUL-TUD-06b2044f-50
0.287
BEN-DND-34fc7f90-2
0.287
BEN-DND-a02b439d-15
0.284
BEN-DND-34fc7f90-8
0.284
JUL-TUD-06b2044f-44
0.282
BEN-DND-34fc7f90-3
0.279
JUL-TUD-06b2044f-2
0.276
JUL-TUD-06b2044f-23
0.276
JUL-TUD-06b2044f-61
0.274
ALF-EVA-b701bd13-4
0.274
JUL-TUD-06b2044f-42
0.272
EDJ-MED-1b5395f9-6
0.270
EDJ-MED-1b5395f9-4
0.270
EDJ-MED-1b5395f9-5
0.270
BEN-DND-34fc7f90-1
0.269
MIC-UNK-8758c41d-2
0.266
DAV-ILL-89eb723b-1
0.266
MAR-TRE-a9136c7b-87
0.265
DAR-DIA-06c53477-2
0.264
DAR-DIA-06c53477-1
0.264
DAR-DIA-06c53477-3
0.264
BEN-DND-a02b439d-3
0.263
MAR-TRE-a9136c7b-67
0.263
EDJ-MED-dd2a8363-2
0.261
BEN-DND-34fc7f90-4
0.261
EDJ-MED-dd2a8363-1
0.259
EDJ-MED-6e43a462-5
0.257
JUL-TUD-06b2044f-13
0.257
EDJ-MED-b24713dc-3
0.255
MIC-UNK-8758c41d-1
0.255
UNK-UNK-2ede4078-79
0.252
ALP-POS-fe871b40-16
0.252
MIC-UNK-8758c41d-3
0.252
VLA-UNK-56836b69-1
0.252
MAT-POS-51833a24-3
0.250
EDJ-MED-6e43a462-9
0.250
JUL-TUD-06b2044f-62
0.250
BEN-DND-a02b439d-11
0.248
MAR-TRE-c8530538-77
0.248
EDJ-MED-6e43a462-6
0.245
EDJ-MED-6e43a462-8
0.243
EDJ-MED-6e43a462-10
0.243
EDJ-MED-b24713dc-1
0.243
EDJ-MED-1b5395f9-2
0.242
EDJ-MED-1b5395f9-3
0.242
EDJ-MED-1b5395f9-1
0.242
EDJ-MED-dd2a8363-4
0.241
EDJ-MED-c7fc9efa-3
0.241
NAU-LAT-28398581-4
0.241
EDJ-MED-6e43a462-12
0.240
JUL-TUD-06b2044f-6
0.239
EDJ-MED-c7fc9efa-1
0.239
ALF-EVA-b701bd13-5
0.239
WIL-UNI-d4749f31-24
0.239
SID-ELM-2583a2cd-14
0.237
ALF-EVA-b701bd13-6
0.237
WIL-UNI-d4749f31-41
0.237
EDJ-MED-6e43a462-13
0.236
EDJ-MED-6e43a462-2
0.236
BEN-DND-02317c5c-9
0.235
EDJ-MED-50fe53e8-4
0.235