Molecular Properties | |
SMILES: | O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1 |
MW: | 294.11 |
Fraction sp3: | 0.12 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 76.88 |
cLogP: | 1.82 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6332083097 |
MolPort: | MolPort-002-650-227 |
Filter82_pyridinium
MAR-TRE-4b834d9a-97
0.789
MAR-TRE-9c797165-87
0.613
MAR-TRE-9c797165-95
0.610
MAR-TRE-3e4e6814-41
0.603
KEI-TRE-d5e2018a-68
0.519
MAR-TRE-2fd8122f-100
0.489
MAR-TRE-3e4e6814-100
0.488
MAR-TRE-2fd8122f-62
0.443
MAR-TRE-3e4e6814-65
0.442
MAR-TRE-9c797165-60
0.440
MAR-TRE-3e4e6814-66
0.437
MAR-TRE-0fda4e82-58
0.434
MAR-TRE-fd17a9b8-39
0.433
MAR-TRE-4b834d9a-82
0.433
MAR-TRE-74c6519b-58
0.429
MAR-TRE-74c6519b-42
0.419
ALE-HEI-f28a35b5-14
0.417
MAR-TRE-4b834d9a-96
0.414
MAR-TRE-2fd8122f-78
0.412
KEI-TRE-d5e2018a-74
0.407
MAR-TRE-2fd8122f-72
0.407
MAR-TRE-04c86cea-71
0.404
MAR-TRE-67513f76-81
0.403
JOH-IMS-62aeb97d-5
0.391
MAK-UNK-ca11b4f7-1
0.391
MAR-TRE-7f7bb9f0-30
0.389
MAR-TRE-9c797165-21
0.386
MAR-TRE-04c86cea-97
0.386
DAR-DIA-842b4336-11
0.380
MAR-TRE-7f7bb9f0-50
0.379
DUN-NEW-f8ce3686-8
0.379
MAR-TRE-2fd8122f-80
0.376
TAT-ENA-80bfd3e5-19
0.374
SAN-PRS-52b81272-2
0.373
MAR-TRE-d0525fbf-33
0.372
MAR-TRE-4b834d9a-31
0.372
MAR-TRE-04c86cea-5
0.370
LON-WEI-5e7d1b3e-22
0.370
LON-WEI-4d77710c-22
0.370
MAR-TRE-3e4e6814-50
0.369
DUN-NEW-f8ce3686-9
0.368
MAR-TRE-67513f76-87
0.365
MAR-TRE-b77b7921-78
0.365
MAR-TRE-04c86cea-87
0.364
MAK-UNK-d1e89583-1
0.364
MAR-TRE-04c86cea-93
0.363
DAR-DIA-842b4336-13
0.362
MAR-TRE-74c6519b-55
0.360
NAU-LAT-64f4b287-10
0.360
MAR-TRE-9c797165-12
0.360
AUS-ARG-7cfdce8f-11
0.359
MAK-UNK-a7b37c5e-2
0.358
MAR-TRE-2fd8122f-93
0.358
MAR-TRE-9c797165-31
0.357
MAR-TRE-74c6519b-47
0.357
KAL-WAB-eb347ebe-1
0.357
MAR-TRE-b77b7921-91
0.356
CHA-MCP-85291e1d-4
0.356
MAR-TRE-2fd8122f-54
0.356
DAR-DIA-842b4336-10
0.354
KEI-TRE-d5e2018a-60
0.353
PAU-UNI-b33c5197-1
0.352
MAR-TRE-9c797165-57
0.352
MAR-TRE-04c86cea-41
0.351
KEI-TRE-d5e2018a-67
0.351
SAD-SAT-24589cd1-4
0.351
MAK-UNK-a7b37c5e-1
0.350
MAR-TRE-9c797165-52
0.349
MAR-TRE-4b834d9a-45
0.348
KEI-TRE-d5e2018a-37
0.348
MAR-TRE-2fd8122f-49
0.348
MAR-TRE-2fd8122f-91
0.348
MAR-TRE-2fd8122f-43
0.348
MAK-UNK-a7b37c5e-4
0.346
DAR-DIA-842b4336-12
0.346
CHR-SOS-70e4c98a-6
0.345
MAR-TRE-9c797165-48
0.344
MAR-TRE-2fd8122f-68
0.344
MAR-TRE-7f7bb9f0-82
0.344
MAK-UNK-a7b37c5e-5
0.342
DAR-DIA-842b4336-16
0.341
MAR-TRE-67513f76-73
0.341
KEI-TRE-d5e2018a-44
0.341
MAR-TRE-74c6519b-68
0.341
MAR-TRE-c317dd82-59
0.341
MAR-TRE-67513f76-97
0.340
MAR-TRE-b77b7921-39
0.340
MAK-UNK-ca11b4f7-2
0.338
AAR-POS-d2a4d1df-11
0.338
CHR-SOS-70e4c98a-8
0.337
MAR-TRE-7f7bb9f0-81
0.337
KEI-TRE-d5e2018a-92
0.337
MAR-TRE-4b834d9a-77
0.337
KEI-TRE-d5e2018a-26
0.337
ALB-THE-e2bfce8e-1
0.337
MAR-TRE-b77b7921-52
0.333
DAR-DIA-842b4336-14
0.333
MAK-UNK-c749d764-17
0.333
KEI-TRE-d5e2018a-45
0.333
AAR-POS-d2a4d1df-13
0.333