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DocumentationIdentifier: MM124858
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM124858 |
| SMILES |
C#CC(NC)C(O)C#N
|
| InChIKey |
XHHHIAIDJNGDBY-UHFFFAOYSA-N
|
| MW [Da] |
124.14
Automatically obtained from RDkit software. |
| LogP |
-0.91
Automatically obtained from RDkit software. |
| Links | |
|
PubChem |
N/A |
|
DrugBank |
N/A |
|
ChEBI |
N/A |
|
PDB |
N/A |
|
ChEMBL |
N/A |
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| Tanimoto metric | 0.8095 |
|---|---|
| Cosine metric | 0.8997 |
| Dice metric | 0.8947 |
| MW: | 138.17 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | -0.57 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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| Cosine metric | 0.8997 |
| Dice metric | 0.8947 |
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||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
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| LogP: | -0.52 |
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| AI: | 0
Total active interactions
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MM116967
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| Tanimoto metric | 0.6891 |
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| Cosine metric | 0.8301 |
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||||
|---|---|---|---|---|---|
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Total passive interactions
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| LogP: | -0.41 |
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| AI: | 0
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+200 more
