Drug Information

Drug ID:  NPD9070
Drug Name:  
Molecular Formula:  C6H3ClN2O4
Canonical SMILES:  O=N(=O)c1ccc(c(c1)N(=O)=O)Cl
Standard InCHI:  InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
Standard InCHIKey:  VYZAHLCBVHPDDF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9070

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 0.82 NPC316435
Intermediate Similarity 0.7129 NPC240134
Remote Similarity 0.6489 NPC271732
Remote Similarity 0.6404 NPC313362
Remote Similarity 0.6396 NPC323726
Remote Similarity 0.6392 NPC301874
Remote Similarity 0.6289 NPC66775
Remote Similarity 0.6286 NPC262295
Remote Similarity 0.6261 NPC313810
Remote Similarity 0.6226 NPC297532
Remote Similarity 0.621 NPC321869
Remote Similarity 0.6019 NPC307456
Remote Similarity 0.6017 NPC44836
Remote Similarity 0.6016 NPC218710
Remote Similarity 0.6 NPC329358
Remote Similarity 0.5946 NPC476483
Remote Similarity 0.5905 NPC15839
Remote Similarity 0.5872 NPC315403
Remote Similarity 0.5854 NPC322735
Remote Similarity 0.584 NPC125416
Remote Similarity 0.5833 NPC43655
Remote Similarity 0.5806 NPC329190
Remote Similarity 0.5781 NPC317564
Remote Similarity 0.5755 NPC134825
Remote Similarity 0.5727 NPC107135
Remote Similarity 0.5676 NPC92689
Remote Similarity 0.5648 NPC229477

Drug Structure

External Identifiers

TTD   DIB007766
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  201.98
ALogP  2.0645
MLogP  1.35
XLogP  2.666
HDA  0
HBD  0
Rotatable Bonds  5
TPSA  86.28
RO5 Violation  0