Molecular Properties | |
SMILES: | O=C1[C@H](c2cccc(Cl)c2)CCCN1c1nncn1C1CC1 |
MW: | 316.11 |
Fraction sp3: | 0.44 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 51.02 |
cLogP: | 3.18 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-67cd1298-1
0.550
VLA-UCB-53bdeed6-1
0.538
PET-UNK-c9c1e0d8-3
0.455
MIC-UNK-50cce87d-10
0.455
MIC-UNK-50cce87d-9
0.440
MIC-UNK-50cce87d-11
0.435
MIC-UNK-50cce87d-12
0.421
VLA-UCB-eb340134-3
0.385
EDJ-MED-e66f2cc5-1
0.379
EDG-MED-fe7487f8-12
0.379
EDG-MED-a20b5824-2
0.375
PET-UNK-c9c1e0d8-4
0.370
EDG-MED-5d232de5-7
0.370
EDG-MED-5d232de5-8
0.370
GIA-UNK-80c9bc96-1
0.370
MIC-UNK-50cce87d-6
0.359
VLA-UCB-eb340134-1
0.351
MIC-UNK-50cce87d-5
0.347
PET-UNK-7b413b46-5
0.344
PET-UNK-7b413b46-1
0.344
MIC-UNK-50cce87d-7
0.344
MIC-UNK-50cce87d-8
0.337
VLA-UCB-1dbca3b4-7
0.323
PET-UNK-7b413b46-7
0.320
PET-UNK-7b413b46-3
0.320
PET-UNK-689df078-1
0.316
VLA-UCB-1dbca3b4-10
0.316
PET-UNK-7b413b46-2
0.316
PET-UNK-7b413b46-6
0.316
ADA-UCB-b1b30a00-4
0.313
ALP-POS-e0fe77e5-3
0.312
PET-UNK-4dc48bbe-1
0.311
PET-UNK-3e354a91-1
0.310
NAU-LAT-e1818702-3
0.308
NAU-LAT-e1818702-4
0.308
VLA-UCB-53bdeed6-4
0.304
PET-UNK-7a31b064-5
0.301
MIC-UNK-0a05c952-2
0.301
ALP-UNI-3735e77e-1
0.299
ALP-POS-e0fe77e5-1
0.299
VLA-UCB-1dbca3b4-5
0.298
NAU-LAT-e1818702-11
0.297
NAU-LAT-56d5284e-2
0.296
VLA-UCB-1dbca3b4-4
0.293
NAU-LAT-e1818702-2
0.293
BRU-CON-67e07230-1
0.293
JAN-GHE-f4ca5a00-12
0.292
NAU-LAT-e1818702-1
0.292
PET-UNK-7a31b064-3
0.292
ALP-POS-ce760d3f-8
0.289
VLA-UCB-1dbca3b4-6
0.289
JAN-GHE-f4ca5a00-11
0.289
DAR-DIA-fc970077-7
0.287
PET-UNK-eda34f30-1
0.287
PET-UNK-7a31b064-1
0.284
NAU-LAT-e1818702-6
0.284
VLA-UCB-1dbca3b4-8
0.281
PET-UNK-7a31b064-6
0.281
ALP-POS-e0fe77e5-2
0.280
ERI-UCB-ce40166b-22
0.279
VLA-UCB-1dbca3b4-18
0.277
PET-UNK-abc197b8-1
0.277
EDJ-MED-e66f2cc5-2
0.275
PET-UNK-5ddd54c7-2
0.272
PET-UNK-7b413b46-4
0.272
PET-UNK-7b413b46-8
0.272
PET-UNK-7a31b064-4
0.270
UNK-UNK-2ede4078-35
0.269
MIC-UNK-0a05c952-1
0.267
NAU-LAT-e1818702-5
0.265
PET-UNK-7a31b064-2
0.264
PET-UNK-4dc48bbe-7
0.264
DAR-DIA-f6ee7aeb-1
0.261
RAI-NOV-a7d52b4a-1
0.260
JAN-GHE-299e5c7e-3
0.258
RAI-NOV-a7d52b4a-3
0.257
JAG-UCB-4709a583-1
0.257
MAT-POS-24589f88-14
0.255
BEN-DND-d1eb1f41-7
0.255
JOH-IMS-1436231f-4
0.253
ERI-UCB-ce40166b-24
0.252
PET-UNK-4dc48bbe-6
0.250
VLA-UCB-1dbca3b4-17
0.250
ALP-UNI-58319883-2
0.250
JUL-TUD-06b2044f-108
0.250
EDJ-MED-49816e9b-4
0.250
PET-UNK-431b3bfb-1
0.250
EDG-MED-fe7487f8-4
0.250
EDG-MED-fe7487f8-5
0.250
EDG-MED-fe7487f8-15
0.250
PET-UNK-8df914d1-5
0.247
JAN-GHE-83b26c96-18
0.247
JUL-TUD-06b2044f-79
0.247
MIC-UNK-9582b2c5-1
0.243
SEA-TRI-fac72a44-1
0.243
JAN-GHE-f4ca5a00-19
0.243
MIC-UNK-deda7a44-5
0.242
NAU-LAT-8502cac5-2
0.242
JAG-UCB-c61058a9-18
0.242
VLA-UCB-1dbca3b4-11
0.242