Drug Information

Drug ID:  NPD9081
Drug Name:  
Molecular Formula:  C6H6N2O2
Canonical SMILES:  OC(=O)/C=C/c1cnc[nH]1
Standard InCHI:  InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
Standard InCHIKey:  LOIYMIARKYCTBW-OWOJBTEDSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9081

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 NPC243319
Intermediate Similarity 0.7519 NPC15566
Intermediate Similarity 0.7315 NPC282531
Intermediate Similarity 0.7287 NPC327613
Intermediate Similarity 0.725 NPC9639
Intermediate Similarity 0.7194 NPC235501
Intermediate Similarity 0.7172 NPC8590
Intermediate Similarity 0.712 NPC111132
Intermediate Similarity 0.7008 NPC155498
Remote Similarity 0.695 NPC25465
Remote Similarity 0.6944 NPC237812
Remote Similarity 0.6944 NPC18223
Remote Similarity 0.6803 NPC286696
Remote Similarity 0.6803 NPC185903
Remote Similarity 0.6667 NPC180462
Remote Similarity 0.6623 NPC174020
Remote Similarity 0.6579 NPC327477
Remote Similarity 0.6579 NPC197068
Remote Similarity 0.6562 NPC187191
Remote Similarity 0.6562 NPC326248
Remote Similarity 0.6512 NPC273327
Remote Similarity 0.6484 NPC293163
Remote Similarity 0.6463 NPC126634
Remote Similarity 0.6397 NPC313547
Remote Similarity 0.6358 NPC101676
Remote Similarity 0.6336 NPC59314
Remote Similarity 0.6319 NPC144223
Remote Similarity 0.6291 NPC210947
Remote Similarity 0.6286 NPC133782
Remote Similarity 0.6286 NPC144474
Remote Similarity 0.6286 NPC527
Remote Similarity 0.6259 NPC68938
Remote Similarity 0.6218 NPC42483
Remote Similarity 0.6216 NPC57279
Remote Similarity 0.6204 NPC41958
Remote Similarity 0.619 NPC246193
Remote Similarity 0.6149 NPC470138
Remote Similarity 0.6134 NPC237936
Remote Similarity 0.6115 NPC63433
Remote Similarity 0.6098 NPC124276
Remote Similarity 0.6028 NPC278549
Remote Similarity 0.5987 NPC470140
Remote Similarity 0.5976 NPC33229
Remote Similarity 0.5959 NPC282247
Remote Similarity 0.5956 NPC300139
Remote Similarity 0.5956 NPC233431
Remote Similarity 0.5951 NPC60537
Remote Similarity 0.5926 NPC476099
Remote Similarity 0.592 NPC190949
Remote Similarity 0.592 NPC477119
Remote Similarity 0.5915 NPC240084
Remote Similarity 0.5871 NPC470139
Remote Similarity 0.5855 NPC54981
Remote Similarity 0.5846 NPC51000
Remote Similarity 0.5833 NPC216159
Remote Similarity 0.581 NPC477118
Remote Similarity 0.5792 NPC201900
Remote Similarity 0.578 NPC54214
Remote Similarity 0.5778 NPC477120
Remote Similarity 0.5775 NPC148385
Remote Similarity 0.5774 NPC300238
Remote Similarity 0.5742 NPC194541
Remote Similarity 0.5724 NPC252603
Remote Similarity 0.5714 NPC320256
Remote Similarity 0.5714 NPC4837
Remote Similarity 0.5714 NPC312187
Remote Similarity 0.5705 NPC62151
Remote Similarity 0.5699 NPC71238
Remote Similarity 0.5699 NPC116555
Remote Similarity 0.5693 NPC476562
Remote Similarity 0.5689 NPC120070
Remote Similarity 0.5673 NPC162268
Remote Similarity 0.5669 NPC23215
Remote Similarity 0.5669 NPC291517
Remote Similarity 0.565 NPC473380
Remote Similarity 0.565 NPC240088
Remote Similarity 0.5641 NPC314646
Remote Similarity 0.5618 NPC265710
Remote Similarity 0.5607 NPC49217

Drug Structure

External Identifiers

TTD   DIB003736
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   736715
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  138.04
ALogP  -0.2991
MLogP  1.68
XLogP  0.121
HDA  4
HBD  2
Rotatable Bonds  3
TPSA  65.98
RO5 Violation  0