Drug Information

Drug ID:  NPD8185
Drug Name:  ruthenium complexes, Procept
Molecular Formula:  C3H4N2
Canonical SMILES:  c1ncc[nH]1
Standard InCHI:  InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
Standard InCHIKey:  RAXXELZNTBOGNW-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8185

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 1.0 NPC237936
High Similarity 0.8889 NPC190949
Intermediate Similarity 0.809 NPC9639
Intermediate Similarity 0.75 NPC111132
Intermediate Similarity 0.7347 NPC155498
Remote Similarity 0.6857 NPC327613
Remote Similarity 0.6768 NPC326248
Remote Similarity 0.6768 NPC187191
Remote Similarity 0.6514 NPC68938
Remote Similarity 0.6261 NPC15566
Remote Similarity 0.6176 NPC332382
Remote Similarity 0.6162 NPC51000
Remote Similarity 0.6154 NPC180462
Remote Similarity 0.6134 NPC243319
Remote Similarity 0.6058 NPC273327
Remote Similarity 0.595 NPC25465
Remote Similarity 0.595 NPC235501
Remote Similarity 0.5949 NPC158948
Remote Similarity 0.5865 NPC293163
Remote Similarity 0.5714 NPC18223
Remote Similarity 0.5714 NPC237812
Remote Similarity 0.5701 NPC59314
Remote Similarity 0.5664 NPC313547
Remote Similarity 0.5657 NPC326364
Remote Similarity 0.5648 NPC476099
Remote Similarity 0.5648 NPC18335

Drug Structure

External Identifiers

TTD   DIB003812
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  68.04
ALogP  -0.4204
MLogP  1.57
XLogP  -0.109
HDA  2
HBD  1
Rotatable Bonds  0
TPSA  28.68
RO5 Violation  0