Molecular Properties | |
SMILES: | O=c1[nH]c2cccnc2c(=O)n1Cc1ccccn1 |
MW: | 254.08 |
Fraction sp3: | 0.08 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 80.64 |
cLogP: | 0.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9785127154 |
MolPort: | MolPort-007-995-470 |
Filter82_pyridinium
MAR-TRE-9c797165-93
0.619
MAR-TRE-7f7bb9f0-35
0.585
MAR-TRE-7f7bb9f0-100
0.500
MAR-TRE-3e4e6814-24
0.456
MAR-TRE-b77b7921-76
0.430
MAR-TRE-d0525fbf-34
0.416
MAR-TRE-f6f5f473-86
0.412
MAR-TRE-f6f5f473-49
0.410
MAR-TRE-b77b7921-51
0.405
MAR-TRE-b77b7921-62
0.405
MAR-TRE-b77b7921-86
0.402
MAR-TRE-d0525fbf-18
0.393
MAR-TRE-74c6519b-83
0.393
MAR-TRE-3e4e6814-77
0.384
MAR-TRE-b77b7921-1
0.382
MAR-TRE-74c6519b-38
0.379
MAR-TRE-f6f5f473-10
0.375
MAR-TRE-74c6519b-1
0.366
MAR-TRE-b77b7921-58
0.364
MAR-TRE-d0525fbf-76
0.363
MAR-TRE-04c86cea-10
0.363
MAR-TRE-f6f5f473-19
0.360
MAR-TRE-74c6519b-4
0.351
MAR-TRE-04c86cea-3
0.351
MAR-TRE-d0525fbf-62
0.348
MAR-TRE-f6f5f473-38
0.348
MAR-TRE-3e4e6814-40
0.347
MAR-TRE-04c86cea-22
0.340
MAR-TRE-04c86cea-42
0.340
MAR-TRE-04c86cea-43
0.333
MAR-TRE-74c6519b-34
0.333
MAR-TRE-3e4e6814-15
0.333
MAR-TRE-04c86cea-99
0.330
MAR-TRE-3e4e6814-46
0.327
MAR-TRE-04c86cea-24
0.327
MAR-TRE-74c6519b-43
0.323
MAR-TRE-d0525fbf-49
0.323
DRR-IMP-38dce17f-5
0.306
MAR-TRE-d3c2bf0e-57
0.294
MAR-TRE-3e4e6814-99
0.289
ROM-UNK-ef52a3c9-2
0.287
MAR-TRE-d3c2bf0e-62
0.282
MAR-TRE-04c86cea-50
0.267
MAR-TRE-fd17a9b8-67
0.267
MAR-TRE-74c6519b-94
0.264
MAR-TRE-74c6519b-23
0.259
MAR-TRE-04c86cea-26
0.258
MAR-TRE-b77b7921-49
0.256
MAR-TRE-4b834d9a-34
0.253
MAR-TRE-4b834d9a-80
0.250
MAR-TRE-04c86cea-23
0.248
MAR-TRE-04c86cea-61
0.247
MAR-TRE-c8530538-98
0.247
MAR-TRE-f6f5f473-1
0.243
MAR-TRE-4b834d9a-52
0.242
MAR-TRE-b77b7921-32
0.242
MAR-TRE-b77b7921-41
0.242
MAR-TRE-c8530538-99
0.240
JON-UIO-066ce08b-3
0.240
MAR-TRE-d0525fbf-86
0.239
MAT-POS-ea426761-52
0.239
MAR-TRE-9c797165-19
0.239
MAR-TRE-04c86cea-2
0.238
MAR-TRE-f6f5f473-7
0.237
MAR-TRE-7f7bb9f0-10
0.237
MAR-TRE-04c86cea-18
0.235
MAR-TRE-04c86cea-29
0.235
MAR-TRE-f6f5f473-11
0.235
MAR-TRE-d0525fbf-96
0.234
MAR-TRE-d0525fbf-73
0.233
MAR-TRE-04c86cea-98
0.233
MAR-TRE-04c86cea-37
0.233
MAR-TRE-b77b7921-50
0.232
MAR-TRE-d0525fbf-16
0.232
MAR-TRE-b77b7921-33
0.232
MAR-TRE-c8530538-40
0.232
MAR-TRE-d0525fbf-67
0.232
MAR-TRE-04c86cea-15
0.231
MAR-TRE-3e4e6814-30
0.230
MAR-TRE-b77b7921-14
0.230
MAR-TRE-4b834d9a-50
0.230
MAR-TRE-4b834d9a-72
0.230
MAR-TRE-3e4e6814-44
0.229
MAR-TRE-b77b7921-6
0.229
BRU-UNI-248b30bc-16
0.229
MAR-TRE-67513f76-26
0.228
MAR-TRE-b77b7921-46
0.228
MAR-SOS-82e3a7c7-8
0.226
MAR-TRE-b77b7921-28
0.226
MAR-SOS-c7881798-5
0.226
MAR-TRE-d0525fbf-59
0.226
MAR-TRE-3e4e6814-100
0.226
MAR-TRE-04c86cea-92
0.225
MAR-TRE-f6f5f473-21
0.225
MAR-TRE-4b834d9a-81
0.224
MAR-TRE-c8530538-47
0.223
MAR-TRE-d0525fbf-1
0.223
MAR-TRE-d0525fbf-61
0.223
MAR-TRE-f6f5f473-15
0.223
MAT-POS-b5746674-68
0.223