Molecular Properties | |
SMILES: | Cc1ccnn1-c1cc(Cl)cc(Cl)c1OCC(=O)Nc1cncc2cnccc12 |
MW: | 427.06 |
Fraction sp3: | 0.1 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 81.93 |
cLogP: | 4.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
VLA-UNK-82501c2c-1
0.430
MAT-POS-bb423b95-1
0.426
JUL-TUD-06b2044f-51
0.386
ALP-POS-f13221e1-2
0.380
JUL-TUD-06b2044f-47
0.377
PET-UNK-2c6614b6-9
0.358
PET-UNK-f4e47ebd-10
0.357
BEN-DND-34fc7f90-4
0.355
PET-UNK-b78139fa-18
0.355
PET-UNK-b566c0b0-5
0.354
BEN-DND-34fc7f90-1
0.352
JUL-TUD-06b2044f-46
0.351
BEN-DND-4f474d93-1
0.349
ALP-POS-ce760d3f-2
0.349
BEN-DND-4f474d93-3
0.349
PET-UNK-f4e47ebd-21
0.348
JUL-TUD-06b2044f-45
0.345
MAT-POS-9ff17035-3
0.345
PET-UNK-f4e47ebd-14
0.345
PET-UNK-b78139fa-9
0.343
PET-UNK-f4e47ebd-24
0.342
BEN-DND-34fc7f90-7
0.339
VLA-UNK-56836b69-4
0.339
PET-UNK-4b4f2bb7-9
0.339
PET-UNK-f4e47ebd-28
0.331
PET-UNK-1e13ef09-5
0.330
ALP-UNI-8d415491-3
0.330
PET-UNK-f4e47ebd-6
0.327
UNK-UNK-2ede4078-13
0.324
MAT-POS-3b92565d-2
0.321
ALP-POS-3b848b35-1
0.321
RAL-THA-2d450e86-18
0.321
RAL-THA-2d450e86-27
0.320
DAR-DIA-0587064e-5
0.319
RAL-THA-1d44ff04-6
0.318
RAL-THA-2d450e86-15
0.317
PET-UNK-3c72d439-1
0.317
NAU-LAT-2fed8305-9
0.317
PET-UNK-bb7ffe78-1
0.314
RAL-THA-2d450e86-34
0.314
ANU-FNM-72f8c13c-1
0.314
RAL-THA-2d450e86-2
0.313
MAT-POS-bbbbc21a-3
0.312
DAR-DIA-0587064e-2
0.312
DAR-DIA-0587064e-4
0.312
MIC-UNK-df9dcda8-4
0.312
RAL-THA-2d450e86-21
0.311
VLA-UNK-82501c2c-2
0.311
MAT-POS-fce787c2-2
0.310
MAT-POS-afd4d4fd-1
0.308
RAL-THA-2d450e86-20
0.308
MAT-POS-f7918075-5
0.308
PET-UNK-bb7ffe78-2
0.306
PET-UNK-bb7ffe78-3
0.306
RAL-THA-2d450e86-11
0.305
RAL-THA-2d450e86-6
0.305
RAL-THA-2d450e86-8
0.305
MAT-POS-90fd5f68-31
0.304
DAR-DIA-0587064e-7
0.304
UNK-UNK-2ede4078-61
0.303
RAL-THA-1d44ff04-13
0.303
PET-UNK-f4e47ebd-1
0.303
RAL-THA-1d44ff04-1
0.303
PET-UNK-cf04cb02-1
0.302
PET-UNK-8c422e11-4
0.301
RAL-THA-1d44ff04-7
0.301
ALP-POS-df536be7-5
0.300
RAL-THA-1d44ff04-3
0.300
NAU-LAT-0543f7f2-9
0.299
LON-WEI-9739a092-10
0.298
RYA-UNI-011d65ab-1
0.298
NAU-LAT-2fed8305-5
0.298
MIC-UNK-df9dcda8-1
0.297
PET-UNK-8c422e11-3
0.297
MIC-UNK-16ccb665-2
0.297
MIC-UNK-16ccb665-1
0.297
RAL-THA-2d450e86-30
0.297
DAR-DIA-0587064e-3
0.296
PET-UNK-dd44aeb6-2
0.295
RAL-THA-2d450e86-24
0.295
RAL-THA-1d44ff04-9
0.295
MAT-POS-281d2ee9-1
0.295
MAT-POS-9ff17035-2
0.294
MAT-POS-c20a539d-1
0.294
RAL-THA-2d450e86-17
0.294
MAT-POS-90fd5f68-4
0.294
MAT-POS-3b92565d-1
0.294
MAT-POS-bbbbc21a-1
0.294
RAL-THA-2d450e86-29
0.294
MIC-UNK-16ccb665-3
0.294
MAT-POS-fce787c2-1
0.294
MAT-POS-cc05818f-1
0.294
BEN-DND-d1eb1f41-4
0.294
PET-UNK-372a2f82-1
0.293
RAL-THA-2d450e86-9
0.292
RAL-THA-2d450e86-14
0.292
EDJ-MED-50011917-2
0.292
RAL-THA-1d44ff04-2
0.292
DAR-DIA-0587064e-8
0.292
ADA-UCB-6c2cb422-1
0.291