Molecular Properties | |
SMILES: | O=C(Nc1cnn2ccncc12)C1CCc2cc(Cl)c(Cl)cc21 |
MW: | 346.04 |
Fraction sp3: | 0.19 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 59.29 |
cLogP: | 3.7 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JUL-TUD-06b2044f-23
0.535
JUL-TUD-06b2044f-3
0.426
JUL-TUD-06b2044f-96
0.418
JUL-TUD-ba2aea69-1
0.417
JUL-TUD-06b2044f-1
0.417
JUL-TUD-06b2044f-42
0.375
JUL-TUD-06b2044f-13
0.359
JUL-TUD-06b2044f-22
0.358
EDJ-MED-dd2a8363-2
0.353
ADA-UCB-6c2cb422-2
0.351
BEN-DND-34fc7f90-3
0.346
JUL-TUD-06b2044f-40
0.343
BEN-DND-34fc7f90-4
0.340
JUL-TUD-06b2044f-50
0.333
BEN-DND-34fc7f90-2
0.330
JUL-TUD-06b2044f-60
0.330
JUL-TUD-06b2044f-44
0.327
BEN-DND-34fc7f90-1
0.324
JUL-TUD-06b2044f-5
0.320
BEN-DND-34fc7f90-6
0.317
BEN-DND-a02b439d-15
0.314
BEN-DND-34fc7f90-8
0.314
EDJ-MED-dd2a8363-1
0.311
BEN-DND-34fc7f90-7
0.311
ALP-UNI-8d415491-1
0.310
EDJ-MED-ee742daa-2
0.310
ALP-UNI-8d415491-4
0.308
EDJ-MED-611d11e7-11
0.308
EDJ-MED-51d3200d-3
0.308
BAR-COM-0f94fc3d-43
0.306
DAR-DIA-06c53477-2
0.305
ALP-UNI-8d415491-2
0.305
DAR-DIA-06c53477-3
0.305
DAR-DIA-06c53477-1
0.305
JUL-TUD-06b2044f-61
0.304
ALP-UNI-8d415491-3
0.301
JUL-TUD-06b2044f-10
0.300
BEN-DND-a02b439d-11
0.297
BEN-DND-a02b439d-4
0.295
NAU-LAT-b7d8c353-5
0.294
BEN-DND-a02b439d-8
0.292
BEN-DND-f06bfa8e-6
0.292
ALF-EVA-82cf4849-7
0.291
BEN-DND-34fc7f90-5
0.290
ALF-EVA-b701bd13-5
0.290
EDJ-MED-51d3200d-4
0.288
ALF-EVA-82cf4849-9
0.288
EDJ-MED-dd2a8363-5
0.288
BEN-DND-a02b439d-2
0.288
ALF-EVA-b701bd13-6
0.287
VLA-UNK-56836b69-4
0.286
BEN-DND-a02b439d-14
0.286
BEN-DND-f06bfa8e-1
0.284
MAT-POS-78e1d523-5
0.283
MAT-POS-f9802937-8
0.283
ALP-UNI-3735e77e-4
0.283
MAT-POS-78e1d523-6
0.283
MAT-POS-f9802937-9
0.283
ALF-EVA-82cf4849-6
0.282
BEN-DND-02317c5c-10
0.281
ALF-EVA-b701bd13-2
0.279
MAK-UNK-f481d203-2
0.279
MAK-UNK-919546f0-1
0.279
MAK-UNK-f481d203-1
0.279
JUL-TUD-06b2044f-62
0.277
BEN-DND-a02b439d-7
0.276
BEN-DND-a02b439d-9
0.276
ALP-UNI-8d415491-6
0.275
MAT-POS-ec6d90b7-5
0.275
EDJ-MED-611d11e7-5
0.275
JUL-TUD-06b2044f-46
0.275
EDJ-MED-1b5395f9-5
0.274
BEN-DND-a02b439d-1
0.274
EDJ-MED-1b5395f9-4
0.274
EDJ-MED-1b5395f9-6
0.274
BEN-DND-a02b439d-6
0.274
BEN-DND-a02b439d-5
0.274
JUL-TUD-06b2044f-157
0.272
ROB-UNI-6ee2df8c-1
0.271
FRA-DIA-0fa076fe-2
0.269
ALF-EVA-b701bd13-1
0.268
BEN-DND-a02b439d-10
0.268
EDJ-MED-1b5395f9-2
0.267
BEN-DND-a02b439d-3
0.267
EDJ-MED-1b5395f9-1
0.267
EDJ-MED-1b5395f9-3
0.267
LON-WEI-0a73fcb8-7
0.267
MAT-POS-ec6d90b7-6
0.265
ALF-EVA-82cf4849-10
0.265
EDJ-MED-611d11e7-8
0.265
EDJ-MED-611d11e7-2
0.265
MAT-POS-96f51285-6
0.265
ALP-UNI-8d415491-5
0.265
NAU-LAT-b7d8c353-6
0.263
JUL-TUD-06b2044f-12
0.262
RAL-THA-05e671eb-2
0.262
RYA-UNI-6d7114fd-1
0.262
ALP-POS-869ac754-1
0.262
ALF-EVA-82cf4849-5
0.261
PET-UNK-f4e47ebd-5
0.261