Drug Information

Drug ID:  NPD9245
Drug Name:  
Molecular Formula:  C7H5ClN2O
Canonical SMILES:  Clc1ccc2c(c1)[nH]c(=N)o2
Standard InCHI:  InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
Standard InCHIKey:  YGCODSQDUUUKIV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9245

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 0.7051 NPC473874
Remote Similarity 0.6883 NPC476475
Remote Similarity 0.6643 NPC226914
Remote Similarity 0.663 NPC469961
Remote Similarity 0.6496 NPC311660
Remote Similarity 0.6467 NPC315632
Remote Similarity 0.6452 NPC208022
Remote Similarity 0.6389 NPC264782
Remote Similarity 0.6335 NPC476462
Remote Similarity 0.6316 NPC257763
Remote Similarity 0.6296 NPC168750
Remote Similarity 0.6258 NPC260601
Remote Similarity 0.6218 NPC473987
Remote Similarity 0.6203 NPC297584
Remote Similarity 0.6115 NPC70201
Remote Similarity 0.6111 NPC255721
Remote Similarity 0.6111 NPC47986
Remote Similarity 0.5986 NPC256838
Remote Similarity 0.5912 NPC473432
Remote Similarity 0.5912 NPC286195
Remote Similarity 0.5896 NPC315257
Remote Similarity 0.5889 NPC73280
Remote Similarity 0.587 NPC197335
Remote Similarity 0.5857 NPC317642
Remote Similarity 0.5851 NPC242928
Remote Similarity 0.5849 NPC471306
Remote Similarity 0.5849 NPC471321
Remote Similarity 0.5838 NPC314659
Remote Similarity 0.5833 NPC85482
Remote Similarity 0.5828 NPC125416
Remote Similarity 0.582 NPC471593
Remote Similarity 0.5819 NPC118511
Remote Similarity 0.581 NPC1527
Remote Similarity 0.5806 NPC156059
Remote Similarity 0.5784 NPC474798
Remote Similarity 0.5763 NPC315498
Remote Similarity 0.5763 NPC230942
Remote Similarity 0.5753 NPC76327
Remote Similarity 0.5732 NPC237227
Remote Similarity 0.5723 NPC13397
Remote Similarity 0.5714 NPC232872
Remote Similarity 0.5706 NPC473769
Remote Similarity 0.5698 NPC70172
Remote Similarity 0.5679 NPC313466
Remote Similarity 0.5677 NPC79213
Remote Similarity 0.5668 NPC471785
Remote Similarity 0.565 NPC301163
Remote Similarity 0.5638 NPC9336
Remote Similarity 0.5613 NPC321869

Drug Structure

External Identifiers

TTD   DIB018051
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6103
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  168.01
ALogP  0.8185
MLogP  1.79
XLogP  2.513
HDA  2
HBD  2
Rotatable Bonds  1
TPSA  45.11
RO5 Violation  0