Drug ID:   | NPD8793 |
Drug Name:   | |
Molecular Formula:   | C5H11N2O2.ClH.Hg |
Canonical SMILES:   | [O-]C(=N)NCC(OC)[CH2].Cl.[198Hg+] |
Standard InCHI:   | InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/i;;1-4 |
Standard InCHIKey:   | BJFGVYCULWBXKF-WUYZZQIKSA-M |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD |
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 |
---|---|---|
Remote Similarity | 0.6346 | NPC182969 |
Remote Similarity | 0.6346 | NPC314598 |
Remote Similarity | 0.6087 | NPC163099 |
Remote Similarity | 0.5942 | NPC474467 |
Remote Similarity | 0.5893 | NPC202525 |
Remote Similarity | 0.587 | NPC328729 |
Remote Similarity | 0.5862 | NPC10915 |
Remote Similarity | 0.5849 | NPC141953 |
Remote Similarity | 0.5849 | NPC153556 |
Remote Similarity | 0.5745 | NPC14922 |
Remote Similarity | 0.5714 | NPC270319 |
Remote Similarity | 0.56 | NPC240230 |
Molecular Weight   | 131.08 |
ALogP   | -0.7916 |
MLogP   | 1.57 |
XLogP   | 0.498 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 7 |
TPSA   | 68.17 |
RO5 Violation   | 0 |