Molecular Properties | |
SMILES: | Cc1ccncc1N1CC(OCCc2ncnc3[nH]nnc23)C(c2cccc(Cl)c2)C1=O |
MW: | 449.14 |
Fraction sp3: | 0.27 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 109.78 |
cLogP: | 2.86 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
VLA-UCB-00f2c2b3-4
0.694
EDJ-MED-e66f2cc5-1
0.400
VLA-UCB-1dbca3b4-4
0.354
PET-UNK-7a31b064-3
0.350
PET-UNK-7a31b064-4
0.342
PET-UNK-eda34f30-1
0.336
ADA-UCB-6c2cb422-7
0.333
JAG-UCB-cedd89ab-1
0.319
EDJ-MED-49816e9b-4
0.305
PET-UNK-5eca9d1d-1
0.300
PET-UNK-5eca9d1d-3
0.299
MIC-UNK-50cce87d-7
0.294
MIC-UNK-50cce87d-11
0.287
ADA-UCB-6c2cb422-5
0.285
PET-UNK-94460c07-4
0.282
WIL-UNI-2e73223c-4
0.282
MIC-UNK-4e776895-1
0.281
AGN-NEW-63f62ae9-1
0.279
PET-UNK-94460c07-3
0.275
MIC-UNK-e8a42ca9-2
0.275
ALP-POS-95b75b4d-11
0.273
MAR-TRE-4b834d9a-26
0.271
EDJ-MED-e66f2cc5-2
0.271
KIM-UNI-60f168f5-4
0.270
AGN-NEW-63f62ae9-2
0.269
MIC-UNK-50cce87d-8
0.269
DAV-CRI-1c77f7a9-4
0.269
VLA-UCB-00f2c2b3-5
0.267
PET-UNK-5eca9d1d-2
0.264
MIC-UNK-9582b2c5-1
0.264
MIC-UNK-4e776895-2
0.264
NIM-UNI-b87c0f72-1
0.262
NIM-UNI-b87c0f72-2
0.262
MIC-UNK-50cce87d-12
0.261
GIA-UNK-80c9bc96-1
0.260
PET-UNK-c9c1e0d8-4
0.260
EDG-MED-5d232de5-7
0.260
EDG-MED-5d232de5-8
0.260
KIM-UNI-60f168f5-3
0.259
PET-UNK-689df078-3
0.258
KIM-UNI-60f168f5-5
0.256
KIM-UNI-60f168f5-6
0.256
PET-UNK-689df078-4
0.256
EDG-MED-0da5ad92-1
0.254
JAN-GHE-83b26c96-15
0.254
PET-UNK-4dc48bbe-7
0.252
VLA-UCB-1dbca3b4-17
0.252
PET-UNK-4dc48bbe-6
0.252
MIC-UNK-50cce87d-6
0.252
MAK-UNK-f203cb68-4
0.250
KIM-UNI-60f168f5-2
0.250
VLA-UCB-00f2c2b3-6
0.250
STE-UNK-4e3fa4d2-1
0.250
SAD-SAT-7d5528d9-13
0.250
BAR-COM-ebf5acce-7
0.248
TRY-UNI-714a760b-6
0.248
SEL-UNI-cd366922-4
0.247
MAT-POS-24589f88-14
0.246
MIC-UNK-50cce87d-5
0.246
MIC-UNK-50cce87d-10
0.246
BEN-DND-d1eb1f41-7
0.246
PET-UNK-c9c1e0d8-3
0.246
PET-UNK-7a31b064-6
0.246
EDJ-MED-49816e9b-6
0.246
PET-UNK-4dc48bbe-1
0.246
PET-UNK-7a31b064-2
0.244
DAR-DIA-53551c05-3
0.244
VLA-UCB-1dbca3b4-18
0.244
PET-UNK-7b413b46-1
0.244
PET-UNK-abc197b8-1
0.244
PET-UNK-7b413b46-5
0.244
SAD-SAT-7d5528d9-35
0.244
DAR-DIA-f6ee7aeb-6
0.243
DAR-DIA-f6ee7aeb-1
0.243
MAR-TRE-4b834d9a-12
0.243
PET-UNK-689df078-2
0.242
VLA-UNK-db5e3064-1
0.242
MIC-UNK-d854bf4c-3
0.241
MIC-UNK-e8a42ca9-1
0.241
PET-UNK-7b413b46-4
0.241
MIC-UNK-50cce87d-9
0.241
PET-UNK-7a31b064-1
0.241
PET-UNK-7b413b46-8
0.241
BAR-COM-ebf5acce-9
0.240
PET-UNK-7a31b064-5
0.240
TRY-UNI-9f475305-12
0.240
ALP-POS-f13221e1-4
0.240
PET-UNK-7b413b46-7
0.239
PET-UNK-7b413b46-3
0.239
MIC-UNK-4e776895-5
0.238
BAR-COM-ebf5acce-2
0.238
MAK-UNK-6ca90168-24
0.237
EDJ-MED-49816e9b-1
0.237
EDG-MED-0da5ad92-6
0.237
BAR-COM-ebf5acce-10
0.237
VLA-UCB-1dbca3b4-11
0.236
MAR-TRE-d0525fbf-42
0.236
VLA-UCB-1dbca3b4-10
0.235
PET-UNK-689df078-1
0.235
MAK-UNK-f203cb68-3
0.234