Molecular Properties | |
SMILES: | O=C(c1ccc(COc2nc(=O)c3c([nH]c(=O)n3-c3cccnc3)n2Cc2cccc(Cl)c2)cc1)N1CCOCC1 |
MW: | 573.009 |
Fraction sp3: | 0.21 |
HBA: | 9 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 124.34 |
cLogP: | 3.0236 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Filter82_pyridinium
NIM-UNI-7f77122c-2
0.815
NIM-UNI-534877e5-3
0.500
NIM-UNI-534877e5-2
0.402
NIM-UNI-7f77122c-1
0.373
IAN-BAS-647c7407-1
0.324
NIM-UNI-0ea3b7bf-3
0.294
MAR-TRE-b77b7921-33
0.292
NIM-UNI-0ea3b7bf-1
0.288
JOR-UNI-2fc98d0b-1
0.288
PET-UNK-94460c07-6
0.286
AAR-POS-0daf6b7e-29
0.284
JOH-IMS-1436231f-6
0.284
JOR-UNI-2fc98d0b-6
0.284
SAD-SAT-7d5528d9-6
0.282
PET-UNK-4dc48bbe-3
0.282
NIM-UNI-0ea3b7bf-2
0.281
DAR-DIA-b80f1cd7-1
0.280
SEA-TRI-9e600f3c-1
0.277
YOI-UNK-090ea88a-1
0.276
DAR-DIA-43a5904b-16
0.274
DAR-DIA-6a49afbe-5
0.273
SAD-SAT-7d5528d9-7
0.271
DAR-DIA-b80f1cd7-6
0.269
SAD-SAT-7d5528d9-35
0.269
ERI-UCB-a0b0dbcb-12
0.269
ERI-UCB-ce40166b-24
0.269
DAR-DIA-b80f1cd7-13
0.268
PET-UNK-94460c07-5
0.266
DAR-DIA-b80f1cd7-11
0.266
NIM-UNI-0ea3b7bf-4
0.264
DAR-DIA-b80f1cd7-2
0.263
MAR-TRE-b77b7921-79
0.262
DAR-DIA-b80f1cd7-3
0.262
PET-UNK-4dc48bbe-1
0.262
MED-COV-4280ac29-2
0.262
MAK-UNK-987948f6-10
0.261
MED-COV-4280ac29-3
0.261
JOR-UNI-2fc98d0b-9
0.261
JOR-UNI-61e7b1d5-17
0.260
SAD-SAT-7d5528d9-49
0.260
NIM-UNI-36e12f95-4
0.259
ALP-POS-91609ae9-1
0.258
ALP-POS-305f6ec3-26
0.258
SAD-SAT-7d5528d9-31
0.258
MAK-UNK-9e4a73aa-36
0.258
SEA-TRI-146a67b6-1
0.258
ALP-POS-91609ae9-3
0.257
NIM-UNI-36e12f95-3
0.256
PET-UNK-7a31b064-5
0.256
MAK-UNK-987948f6-12
0.256
JOH-UNI-23d9e1b1-1
0.254
NIM-UNI-36e12f95-5
0.254
SAD-SAT-7d5528d9-36
0.254
EDG-MED-0da5ad92-2
0.252
PET-UNK-4dc48bbe-5
0.252
RAI-NOV-c18e0037-3
0.252
LUI-IND-a1be81af-2
0.252
TAM-UNI-d1c3dd9f-12
0.252
SAD-SAT-135344c3-8
0.252
MAK-UNK-10799360-19
0.252
DAR-DIA-bd041b9b-19
0.252
SEA-TRI-67e8f1c7-1
0.252
DAN-LON-a5fc619e-1
0.250
DAN-LON-a5fc619e-2
0.250
PET-UNK-4dc48bbe-2
0.250
DAR-DIA-b80f1cd7-14
0.248
AVI-UNI-70b60925-1
0.248
MAR-TRE-4b834d9a-80
0.248
PET-UNK-4dc48bbe-7
0.248
AAR-POS-d2a4d1df-35
0.248
JOH-UNI-0e1753c1-2
0.248
JOH-UNI-0e1753c1-3
0.248
HYO-UNK-49a60884-1
0.248
MED-COV-4280ac29-15
0.248
CHO-MSK-00c5269a-4
0.247
MAR-TRE-d0525fbf-84
0.246
DAR-DIA-0f7b7cd9-4
0.246
SAD-SAT-7d5528d9-13
0.246
EDJ-MED-a364e151-1
0.246
MAK-UNK-9e4a73aa-21
0.246
JAN-GHE-83b26c96-18
0.246
JOH-UNI-0e1753c1-1
0.246
MAK-UNK-10799360-23
0.245
JUL-TUD-06b2044f-151
0.245
SAD-SAT-7d5528d9-18
0.244
DAN-LON-a5fc619e-4
0.244
MAK-UNK-9e4a73aa-10
0.244
MAK-UNK-6ca90168-13
0.244
ERI-UCB-ce40166b-22
0.243
MAR-TRE-b77b7921-62
0.243
AVI-UNI-c9bf710f-1
0.243
PET-UNK-7a31b064-6
0.242
DAN-LON-a5fc619e-7
0.242
MAT-POS-90fd5f68-37
0.242
MAT-POS-90fd5f68-38
0.242
MAR-TRE-b77b7921-24
0.241
JOR-UNI-61e7b1d5-4
0.241
MAR-TRE-d0525fbf-6
0.241
SAD-SAT-7d5528d9-4
0.241
JOR-UNI-2fc98d0b-3
0.241