Drug Information

Drug ID:  NPD9369
Drug Name:  
Molecular Formula:  C8H11N3O3S
Canonical SMILES:  Oc1nc(=N)ccn1[C@H]1CO[C@H](S1)CO
Standard InCHI:  InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1
Standard InCHIKey:  RYMCFYKJDVMSIR-RNFRBKRXSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9369

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
High Similarity 0.9315 NPC469972
Remote Similarity 0.6889 NPC190334
Remote Similarity 0.6889 NPC62927
Remote Similarity 0.6742 NPC229249
Remote Similarity 0.6392 NPC226769
Remote Similarity 0.6392 NPC6166
Remote Similarity 0.6392 NPC280946
Remote Similarity 0.6327 NPC120887
Remote Similarity 0.6327 NPC90240
Remote Similarity 0.6263 NPC328779
Remote Similarity 0.6139 NPC328914
Remote Similarity 0.6122 NPC329384
Remote Similarity 0.6105 NPC328806
Remote Similarity 0.5867 NPC212436
Remote Similarity 0.5714 NPC315063

Drug Structure

External Identifiers

TTD   DNC000244
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   455041
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  229.05
ALogP  -0.5821
MLogP  1.57
XLogP  -0.002
HDA  6
HBD  3
Rotatable Bonds  4
TPSA  114.44
RO5 Violation  0