Drug ID:   | NPD8607 |
Drug Name:   | Creatinine |
Molecular Formula:   | C4H7N3O |
Canonical SMILES:   | OC1=NC(=N)N(C1)C |
Standard InCHI:   | InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) |
Standard InCHIKey:   | DDRJAANPRJIHGJ-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
High Similarity | 1.0 | NPC27836 |
Intermediate Similarity | 0.8 | NPC141953 |
Intermediate Similarity | 0.8 | NPC153556 |
Remote Similarity | 0.6875 | NPC195448 |
Remote Similarity | 0.6122 | NPC40511 |
Remote Similarity | 0.5769 | NPC314598 |
Remote Similarity | 0.5769 | NPC182969 |
Remote Similarity | 0.5682 | NPC328698 |
Molecular Weight   | 113.06 |
ALogP   | -0.7855 |
MLogP   | 1.46 |
XLogP   | 0.015 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 2 |
TPSA   | 59.68 |
RO5 Violation   | 0 |