Drug Information

Drug ID:  NPD9371
Drug Name:  
Molecular Formula:  C8H11N3O4
Canonical SMILES:  OC/C=C/COCn1ccnc1N(=O)=O
Standard InCHI:  InChI=1S/C8H11N3O4/c12-5-1-2-6-15-7-10-4-3-9-8(10)11(13)14/h1-4,12H,5-7H2/b2-1+
Standard InCHIKey:  OGIXVTVGRBZYJM-OWOJBTEDSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9371

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 0.7664 NPC332382
Remote Similarity 0.6698 NPC190949
Remote Similarity 0.6186 NPC273327
Remote Similarity 0.6038 NPC237936
Remote Similarity 0.5833 NPC187191
Remote Similarity 0.5833 NPC326248
Remote Similarity 0.5827 NPC327613
Remote Similarity 0.5766 NPC243319
Remote Similarity 0.5725 NPC327579
Remote Similarity 0.5678 NPC9639
Remote Similarity 0.5674 NPC470140
Remote Similarity 0.5664 NPC470139

Drug Structure

External Identifiers

TTD   DIB007366
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6438892
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  213.07
ALogP  0.5554
MLogP  1.57
XLogP  0.347
HDA  4
HBD  1
Rotatable Bonds  8
TPSA  90.42
RO5 Violation  0