Molecular Properties | |
SMILES: | O=C(Nc1cnc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21 |
MW: | 361.04 |
Fraction sp3: | 0.18 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 55.63 |
cLogP: | 3.89 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-3ccb8ef6-1
BEN-DND-a02b439d-9
0.639
BEN-DND-a02b439d-8
0.616
BEN-DND-a02b439d-6
0.612
BEN-DND-02317c5c-2
0.551
BEN-DND-02317c5c-5
0.533
MAT-POS-500f4700-2
0.533
MAT-POS-51833a24-1
0.500
BEN-DND-02317c5c-3
0.500
BEN-DND-02317c5c-4
0.500
BEN-DND-02317c5c-7
0.484
EDJ-MED-827e7cb4-7
0.468
BEN-DND-02317c5c-6
0.463
BEN-DND-34fc7f90-2
0.463
BEN-DND-34fc7f90-1
0.457
BEN-DND-02317c5c-1
0.453
JUL-TUD-06b2044f-1
0.423
JUL-TUD-ba2aea69-1
0.423
PET-UNK-8df914d1-2
0.420
BEN-DND-a02b439d-5
0.384
BEN-DND-a02b439d-4
0.366
CAR-UNK-140e3209-1
0.357
MAT-POS-51833a24-5
0.343
ALP-UNI-c3ef0aba-2
0.340
BEN-DND-f2e727cd-4
0.340
JUL-TUD-06b2044f-5
0.340
JUL-TUD-06b2044f-3
0.333
MAT-POS-51833a24-6
0.330
MAT-POS-51833a24-2
0.327
MAT-POS-51833a24-4
0.312
BEN-DND-a02b439d-14
0.305
JUL-TUD-06b2044f-22
0.297
JUL-TUD-06b2044f-60
0.296
EDJ-MED-827e7cb4-8
0.292
JUL-TUD-06b2044f-50
0.287
BEN-DND-34fc7f90-6
0.287
BEN-DND-a02b439d-15
0.284
BEN-DND-34fc7f90-8
0.284
BEN-DND-a02b439d-2
0.283
BEN-DND-a02b439d-1
0.281
BEN-DND-34fc7f90-7
0.280
JUL-TUD-06b2044f-2
0.276
JUL-TUD-06b2044f-23
0.276
JUL-TUD-06b2044f-61
0.274
ALP-UNI-c3ef0aba-1
0.274
MAT-POS-51833a24-3
0.273
BEN-DND-34fc7f90-5
0.273
EDJ-MED-6e43a462-5
0.270
JUL-TUD-06b2044f-44
0.269
BEN-DND-34fc7f90-3
0.268
EDJ-MED-b24713dc-1
0.267
MIC-UNK-8758c41d-2
0.266
BEN-DND-a02b439d-10
0.263
BEN-DND-a02b439d-3
0.263
ALF-EVA-b701bd13-4
0.262
BEN-DND-34fc7f90-4
0.261
NAU-LAT-8502cac5-14
0.261
JUL-TUD-06b2044f-6
0.261
JUL-TUD-06b2044f-42
0.261
EDJ-MED-1b5395f9-5
0.259
EDJ-MED-1b5395f9-4
0.259
EDJ-MED-1b5395f9-6
0.259
EDJ-MED-6e43a462-1
0.257
EDJ-MED-b24713dc-3
0.255
EDJ-MED-c7fc9efa-3
0.252
DAV-ILL-03f0d021-1
0.252
RAL-THA-9041a04d-1
0.252
EDJ-MED-dd2a8363-2
0.250
JUL-TUD-06b2044f-62
0.250
EDJ-MED-6e43a462-9
0.250
BEN-DND-a02b439d-11
0.248
EDJ-MED-dd2a8363-1
0.248
WIL-UNI-d4749f31-41
0.248
RAL-THA-3d7a794f-3
0.248
JAG-UCB-c61058a9-27
0.248
RAL-THA-3d7a794f-4
0.248
MAR-TRE-c8530538-77
0.248
MAR-TRE-c8530538-51
0.245
JUL-TUD-06b2044f-10
0.245
EDJ-MED-6e43a462-6
0.245
MIC-UNK-8758c41d-1
0.243
EDJ-MED-6e43a462-8
0.243
EDJ-MED-6e43a462-10
0.243
EDJ-MED-1b5395f9-1
0.242
EDJ-MED-1b5395f9-2
0.242
EDJ-MED-1b5395f9-3
0.242
RAL-THA-04c5403f-1
0.241
RAL-THA-9041a04d-6
0.241
JOH-UNI-1b27fa5e-7
0.241
UNK-UNK-2ede4078-79
0.241
EDJ-MED-6e43a462-12
0.240
MAR-TRE-a9136c7b-87
0.240
MAR-TRE-c8530538-42
0.239
PET-UNK-9b23ef84-10
0.238
EDJ-MED-6e43a462-2
0.236
EDJ-MED-6e43a462-13
0.236
MAT-UNK-f490e871-1
0.236
EDJ-MED-50fe53e8-4
0.235
BEN-DND-02317c5c-9
0.235
JUL-TUD-06b2044f-13
0.235
RYA-UNI-6d7114fd-1
0.234