Molecular Properties | |
SMILES: | Cc1ccncc1N1CC(OCCc2ncnc3[nH]ccc23)C(c2cccc(Cl)c2)C1=O |
MW: | 447.15 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 84.0 |
cLogP: | 4.07 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
VLA-UCB-00f2c2b3-3
0.694
EDJ-MED-e66f2cc5-1
0.407
VLA-UCB-1dbca3b4-4
0.373
PET-UNK-7a31b064-3
0.345
PET-UNK-eda34f30-1
0.342
VLA-UCB-00f2c2b3-6
0.341
PET-UNK-7a31b064-4
0.336
EDJ-MED-49816e9b-4
0.333
ADA-UCB-6c2cb422-7
0.328
JAG-UCB-cedd89ab-1
0.312
PET-UNK-5eca9d1d-1
0.305
PET-UNK-5eca9d1d-3
0.293
MIC-UNK-50cce87d-7
0.288
MIC-UNK-9582b2c5-1
0.287
MAR-TRE-4b834d9a-26
0.286
MIC-UNK-50cce87d-11
0.281
WIL-UNI-2e73223c-4
0.276
PET-UNK-4dc48bbe-6
0.276
VLA-UCB-1dbca3b4-17
0.276
PET-UNK-94460c07-4
0.276
EDJ-MED-e66f2cc5-2
0.276
PET-UNK-689df078-2
0.276
VLA-UNK-db5e3064-1
0.276
PET-UNK-c9c1e0d8-4
0.274
EDG-MED-5d232de5-7
0.274
EDG-MED-5d232de5-8
0.274
GIA-UNK-80c9bc96-1
0.274
AGN-NEW-63f62ae9-1
0.273
DAR-DIA-f6ee7aeb-6
0.273
PET-UNK-689df078-3
0.272
MIC-UNK-e8a42ca9-2
0.269
PET-UNK-94460c07-3
0.269
MIC-UNK-4e776895-2
0.268
ADA-UCB-6c2cb422-5
0.268
PET-UNK-689df078-1
0.268
PET-UNK-7b413b46-1
0.268
VLA-UCB-1dbca3b4-10
0.268
PET-UNK-7b413b46-5
0.268
PET-UNK-4dc48bbe-7
0.267
ALP-POS-95b75b4d-11
0.267
VLA-UCB-1dbca3b4-6
0.266
MIC-UNK-4e776895-1
0.264
SAD-SAT-7d5528d9-13
0.264
MIC-UNK-50cce87d-8
0.264
MIC-UNK-e8a42ca9-1
0.263
DAV-CRI-1c77f7a9-4
0.263
PET-UNK-7b413b46-3
0.262
PET-UNK-7b413b46-7
0.262
VLA-UCB-00f2c2b3-5
0.261
BAR-COM-ebf5acce-10
0.260
PET-UNK-689df078-4
0.260
BEN-DND-d1eb1f41-7
0.260
MAT-POS-24589f88-14
0.260
PET-UNK-c9c1e0d8-3
0.260
PET-UNK-5eca9d1d-2
0.258
NAU-LAT-30527ac5-2
0.258
SAD-SAT-7d5528d9-35
0.258
PET-UNK-abc197b8-1
0.258
VLA-UCB-1dbca3b4-18
0.258
MIC-UNK-0a05c952-2
0.258
MIC-UNK-50cce87d-6
0.256
NIM-UNI-b87c0f72-1
0.256
NIM-UNI-b87c0f72-2
0.256
MIC-UNK-50cce87d-12
0.256
EDG-MED-0da5ad92-5
0.254
BAR-COM-ebf5acce-6
0.254
STE-UNK-4e3fa4d2-1
0.254
PET-UNK-7b413b46-4
0.254
PET-UNK-7b413b46-8
0.254
PET-UNK-3e354a91-1
0.254
MIC-UNK-d854bf4c-3
0.254
KIM-UNI-60f168f5-4
0.252
UNK-UNK-2ede4078-35
0.252
MIC-UNK-50cce87d-10
0.250
VLA-UCB-1dbca3b4-11
0.250
PET-UNK-4dc48bbe-1
0.250
EDJ-MED-49816e9b-6
0.250
SEL-UNI-cd366922-4
0.250
MIC-UNK-50cce87d-5
0.250
PET-UNK-7a31b064-2
0.248
DAR-DIA-53551c05-3
0.248
MAT-POS-1e5f28a7-1
0.248
EDG-MED-0da5ad92-1
0.248
JAN-GHE-83b26c96-15
0.248
DAR-DIA-f6ee7aeb-1
0.246
PET-UNK-431b3bfb-1
0.246
ALP-UNI-58319883-2
0.246
PET-UNK-7b413b46-6
0.246
PET-UNK-7b413b46-2
0.246
BAR-COM-0f94fc3d-25
0.246
JAN-GHE-83b26c96-5
0.246
TRY-UNI-2eddb1ff-5
0.246
TRY-UNI-2eddb1ff-4
0.246
JAN-GHE-83b26c96-4
0.246
TRY-UNI-714a760b-18
0.246
VLA-UCB-1dbca3b4-12
0.245
MIC-UNK-50cce87d-9
0.244
AGN-NEW-63f62ae9-2
0.244
PET-UNK-7a31b064-1
0.244
MAT-POS-136e7878-1
0.244