Molecular Properties | |
SMILES: | O=C(CCCc1nnc2ccccn12)Nc1cccnc1 |
MW: | 281.13 |
Fraction sp3: | 0.2 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 72.18 |
cLogP: | 2.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6687433361 |
MolPort: | MolPort-019-952-768 |
ALE-HEI-f28a35b5-14
0.478
MAR-TRE-67513f76-81
0.403
MAR-TRE-4b834d9a-97
0.396
JOH-IMS-62aeb97d-5
0.391
MAK-UNK-ca11b4f7-1
0.391
MAR-TRE-3e4e6814-28
0.386
MAR-TRE-3e4e6814-50
0.386
KEI-TRE-d5e2018a-92
0.382
MAR-TRE-67513f76-87
0.381
MAR-TRE-74c6519b-58
0.379
MAR-TRE-9c797165-12
0.375
SAN-PRS-52b81272-2
0.373
MAR-TRE-4b834d9a-82
0.372
MAR-TRE-fd17a9b8-39
0.372
MAR-TRE-04c86cea-97
0.369
MAR-TRE-2fd8122f-62
0.366
MAR-TRE-04c86cea-31
0.366
MAR-TRE-b77b7921-78
0.365
KEI-TRE-d5e2018a-63
0.363
MAR-TRE-3e4e6814-61
0.363
MAR-TRE-f6f5f473-2
0.362
MAR-TRE-2fd8122f-72
0.360
MAR-TRE-3e4e6814-59
0.360
AUS-ARG-7cfdce8f-11
0.359
MAR-TRE-04c86cea-5
0.356
MAR-TRE-3e4e6814-67
0.356
CHA-MCP-85291e1d-4
0.356
MAR-TRE-74c6519b-42
0.356
MAR-TRE-67513f76-97
0.355
KEI-TRE-d5e2018a-68
0.352
SAD-SAT-24589cd1-4
0.351
DAR-DIA-23aa0b97-16
0.350
MAK-UNK-a7b37c5e-1
0.350
MAK-UNK-d1e89583-1
0.346
MAK-UNK-a7b37c5e-4
0.346
DAR-DIA-842b4336-11
0.346
MED-UNK-e6e8ef8a-5
0.346
ALE-HEI-f28a35b5-5
0.346
CHR-SOS-70e4c98a-6
0.345
NAU-LAT-64f4b287-10
0.345
MAR-TRE-74c6519b-55
0.345
MAR-TRE-d0525fbf-64
0.344
MAR-TRE-b77b7921-80
0.344
MAR-TRE-3e4e6814-100
0.344
MAR-TRE-9c797165-87
0.344
MAR-TRE-9c797165-31
0.343
KEI-TRE-d5e2018a-21
0.343
MAK-UNK-a7b37c5e-5
0.342
MAK-UNK-a7b37c5e-2
0.341
MAR-TRE-74c6519b-47
0.341
MAR-TRE-67513f76-73
0.341
WIL-UNI-5578df48-15
0.341
CHR-SOS-f7373dd1-4
0.341
MAR-TRE-74c6519b-54
0.341
MAR-TRE-2fd8122f-20
0.340
MAR-TRE-2fd8122f-100
0.340
MAK-UNK-ca11b4f7-2
0.338
AAR-POS-d2a4d1df-11
0.338
DAR-DIA-842b4336-10
0.338
MAR-TRE-7f7bb9f0-74
0.337
CHR-SOS-70e4c98a-8
0.337
MAR-TRE-9c797165-8
0.337
MAR-TRE-9c797165-57
0.337
MAR-TRE-74c6519b-81
0.337
MAR-TRE-d0525fbf-35
0.336
KEI-TRE-d5e2018a-11
0.336
MAK-UNK-c749d764-13
0.333
MAR-TRE-2fd8122f-80
0.333
MAR-TRE-7f7bb9f0-56
0.333
CHR-SOS-f7373dd1-1
0.333
MED-UNK-e6e8ef8a-4
0.333
ALE-HEI-f28a35b5-9
0.333
MAK-UNK-c749d764-14
0.333
MAK-UNK-c749d764-17
0.333
AAR-POS-d2a4d1df-13
0.333
MAR-TRE-7f7bb9f0-30
0.333
MAR-TRE-9c797165-52
0.333
FRA-FAC-9ed5a63a-1
0.333
MAR-TRE-7f7bb9f0-38
0.333
MAR-TRE-04c86cea-64
0.333
MAR-TRE-2fd8122f-93
0.330
MAR-TRE-7f7bb9f0-15
0.330
MAR-TRE-9c797165-48
0.330
MAR-TRE-2fd8122f-99
0.330
CHR-SOS-70e4c98a-3
0.330
MAR-TRE-2fd8122f-78
0.329
MAR-TRE-d0525fbf-91
0.329
EDG-MED-0da5ad92-2
0.329
MED-UNK-e6e8ef8a-6
0.329
DAR-DIA-842b4336-13
0.329
DAR-DIA-842b4336-12
0.329
DAR-DIA-842b4336-2
0.329
MAR-TRE-b77b7921-53
0.326
KEI-TRE-d5e2018a-77
0.326
MAR-TRE-4b834d9a-31
0.326
MED-UNK-e6e8ef8a-2
0.325
DAR-DIA-842b4336-16
0.325
MED-UNK-e6e8ef8a-3
0.325
FRA-FAC-9ed5a63a-2
0.325
MAR-TRE-7f7bb9f0-50
0.323