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Documentation3-Methylxanthine
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM00975 |
| SMILES |
Cn1c(=O)[nH]c(=O)c2[nH]cnc21
|
| InChIKey |
GMSNIKWWOQHZGF-UHFFFAOYSA-N
|
| MW [Da] |
166.14
Automatically obtained from RDkit software. |
| LogP |
-1.05
Automatically obtained from RDkit software. |
| Links | |
|
PubChem |
70639
|
|
DrugBank |
N/A |
|
ChEBI |
N/A |
|
PDB |
N/A |
|
ChEMBL |
N/A |
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Similarity to Theobromine
| Tanimoto metric | 0.871 |
|---|---|
| Cosine metric | 0.9333 |
| Dice metric | 0.931 |
| MW: | 180.17 |
||||
|---|---|---|---|---|---|
| PI: | 10
Total passive interactions
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| LogP: | -1.04 |
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| AI: | 0
Total active interactions
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| Dice metric | 0.878 |
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| PI: | 124
Total passive interactions
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| LogP: | -1.03 |
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| AI: | 3
Total active interactions
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Similarity: 0.7779
Similarity to 1-Methylxanthine
| Tanimoto metric | 0.7779 |
|---|---|
| Cosine metric | 0.8753 |
| Dice metric | 0.8751 |
| MW: | 166.14 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
|
| LogP: | -1.05 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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+8 more
