1,7-dimethyl-3H-purine-2,6-dione
2D Structure
3D Structure
Source:
General | |
Identifier | MM00968 |
SMILES |
Cn1c(=O)[nH]c2ncn(C)c2c1=O
|
InChIKey |
QUNWUDVFRNGTCO-UHFFFAOYSA-N
|
MW [Da] |
180.17
Automatically obtained from RDkit software. |
LogP |
-1.04
Automatically obtained from RDkit software. |
Links | |
PubChem |
4687
|
DrugBank |
N/A |
ChEBI |
N/A |
PDB |
N/A |
ChEMBL |
N/A |
Similar entries
1-Methylxanthine
Similarity: 0.8791
Similarity to 1-Methylxanthine
Tanimoto metric | 0.8791 |
---|---|
Cosine metric | 0.9376 |
Dice metric | 0.9356 |
MW: | 166.14 |
||||
---|---|---|---|---|---|
PI: | 3
Total passive interactions
|
LogP: | -1.05 |
||||
---|---|---|---|---|---|
AI: | 0
Total active interactions
|
Caffeine
Similarity: 0.8498
Similarity to Caffeine
Tanimoto metric | 0.8498 |
---|---|
Cosine metric | 0.9218 |
Dice metric | 0.9188 |
MW: | 194.19 |
||||
---|---|---|---|---|---|
PI: | 124
Total passive interactions
|
LogP: | -1.03 |
||||
---|---|---|---|---|---|
AI: | 3
Total active interactions
|
Theobromine
Similarity: 0.8253
Similarity to Theobromine
Tanimoto metric | 0.8253 |
---|---|
Cosine metric | 0.9046 |
Dice metric | 0.9043 |
MW: | 180.17 |
||||
---|---|---|---|---|---|
PI: | 10
Total passive interactions
|
LogP: | -1.04 |
||||
---|---|---|---|---|---|
AI: | 0
Total active interactions
|
+7 more