Drug Information

Drug ID:  NPD9101
Drug Name:  pyrazinoylguanidine
Molecular Formula:  C6H7N5O
Canonical SMILES:  NC(=N)N=C(c1cnccn1)O
Standard InCHI:  InChI=1S/C6H7N5O/c7-6(8)11-5(12)4-3-9-1-2-10-4/h1-3H,(H4,7,8,11,12)
Standard InCHIKey:  WNBSDCKJFDZMHT-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9101

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.


  Similar Natural Products

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
Intermediate Similarity 0.7944 NPC63433
Intermediate Similarity 0.7798 NPC240084
Intermediate Similarity 0.767 NPC317307
Intermediate Similarity 0.7416 NPC100312
Intermediate Similarity 0.7222 NPC204104
Intermediate Similarity 0.7203 NPC144223
Intermediate Similarity 0.7143 NPC270637
Remote Similarity 0.6818 NPC180417
Remote Similarity 0.66 NPC76536
Remote Similarity 0.6471 NPC262236
Remote Similarity 0.6422 NPC293163
Remote Similarity 0.6396 NPC59314
Remote Similarity 0.6311 NPC277608
Remote Similarity 0.6186 NPC313547
Remote Similarity 0.6186 NPC327613
Remote Similarity 0.6092 NPC158948
Remote Similarity 0.605 NPC149621
Remote Similarity 0.605 NPC215597
Remote Similarity 0.5966 NPC41958
Remote Similarity 0.5909 NPC9639
Remote Similarity 0.5897 NPC27699
Remote Similarity 0.5877 NPC273327
Remote Similarity 0.5862 NPC119133
Remote Similarity 0.5806 NPC327579
Remote Similarity 0.5772 NPC68938
Remote Similarity 0.5664 NPC320256
Remote Similarity 0.5606 NPC243319
Remote Similarity 0.5604 NPC284039
Remote Similarity 0.5604 NPC229

Drug Structure

External Identifiers

TTD   DIB016590
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  165.07
ALogP  -0.686
MLogP  1.46
XLogP  -0.884
HDA  6
HBD  3
Rotatable Bonds  4
TPSA  108.24
RO5 Violation  0