Drug Information

Drug ID:  NPD9629
Drug Name:  Nimorazole
Molecular Formula:  C9H14N4O3
Canonical SMILES:  O=N(=O)c1cncn1CCN1CCOCC1
Standard InCHI:  InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2
Standard InCHIKey:  MDJFHRLTPRPZLY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9629

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 0.87 NPC332382
Remote Similarity 0.6667 NPC190949
Remote Similarity 0.6 NPC237936
Remote Similarity 0.575 NPC273327
Remote Similarity 0.5748 NPC63433
Remote Similarity 0.5705 NPC207633
Remote Similarity 0.5639 NPC109322

Drug Structure

External Identifiers

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ChEMBL  
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PubChem CID  
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Drug Properties

Molecular Weight  226.11
ALogP  0.602
MLogP  1.68
XLogP  -0.353
HDA  4
HBD  0
Rotatable Bonds  5
TPSA  73.43
RO5 Violation  0