Drug Information

Drug ID:  NPD300
Drug Name:  
Molecular Formula:  C10H15N3O3
Canonical SMILES:  OC(=O)CCCC(=NCCc1cnc[nH]1)O
Standard InCHI:  "InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)"
Standard InCHIKey:  KZIMLUFVKJLCCH-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD300

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6078 NPC327613
Remote Similarity 0.5102 NPC235501

Drug Structure

External Identifiers

TTD   DIB016312
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  225.11
ALogP  -1.4608
MLogP  1.9
XLogP  -0.031
HDA  6
HBD  3
Rotatable Bonds  9
TPSA  98.57
RO5 Violation  0