Drug Information

Drug ID:  NPD9083
Drug Name:  
Molecular Formula:  C6H6N4O
Canonical SMILES:  Cc1nc(O)c2c(n1)[nH]cn2
Standard InCHI:  InChI=1S/C6H6N4O/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)
Standard InCHIKey:  JXLWCABYHOMQHE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9083

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 0.9672 NPC14330
High Similarity 0.9593 NPC287876
High Similarity 0.888 NPC248007
High Similarity 0.8871 NPC5707
High Similarity 0.864 NPC139776
Intermediate Similarity 0.813 NPC312187
Intermediate Similarity 0.813 NPC4837
Intermediate Similarity 0.7869 NPC18335
Intermediate Similarity 0.7868 NPC57279
Intermediate Similarity 0.7852 NPC246193
Intermediate Similarity 0.7541 NPC293163
Intermediate Similarity 0.75 NPC59314
Intermediate Similarity 0.7481 NPC68938
Intermediate Similarity 0.744 NPC476564
Intermediate Similarity 0.7368 NPC52238
Intermediate Similarity 0.7339 NPC87981
Intermediate Similarity 0.7339 NPC174114
Intermediate Similarity 0.732 NPC311197
Intermediate Similarity 0.732 NPC54320
Intermediate Similarity 0.732 NPC313754
Intermediate Similarity 0.7218 NPC189314
Intermediate Similarity 0.7176 NPC41958
Intermediate Similarity 0.7121 NPC313547
Intermediate Similarity 0.7092 NPC104011
Intermediate Similarity 0.7 NPC261595
Remote Similarity 0.6957 NPC324033
Remote Similarity 0.6957 NPC321458
Remote Similarity 0.6899 NPC476099
Remote Similarity 0.6892 NPC317821
Remote Similarity 0.6838 NPC240084
Remote Similarity 0.6825 NPC320256
Remote Similarity 0.6807 NPC164845
Remote Similarity 0.6781 NPC321929
Remote Similarity 0.6711 NPC129756
Remote Similarity 0.6667 NPC164665
Remote Similarity 0.6667 NPC189068
Remote Similarity 0.6644 NPC33996
Remote Similarity 0.6641 NPC476562
Remote Similarity 0.6623 NPC309832
Remote Similarity 0.6623 NPC219313
Remote Similarity 0.6603 NPC150853
Remote Similarity 0.6601 NPC156461
Remote Similarity 0.6601 NPC21448
Remote Similarity 0.6601 NPC107374
Remote Similarity 0.6579 NPC229974
Remote Similarity 0.6556 NPC161659
Remote Similarity 0.6556 NPC209525
Remote Similarity 0.6538 NPC136349
Remote Similarity 0.6516 NPC269827
Remote Similarity 0.6489 NPC476561
Remote Similarity 0.6471 NPC314152
Remote Similarity 0.6466 NPC119133
Remote Similarity 0.646 NPC239737
Remote Similarity 0.645 NPC313897
Remote Similarity 0.6449 NPC148385
Remote Similarity 0.642 NPC195140
Remote Similarity 0.6415 NPC328479
Remote Similarity 0.6383 NPC327579
Remote Similarity 0.6357 NPC278549
Remote Similarity 0.6352 NPC211025
Remote Similarity 0.6352 NPC185991
Remote Similarity 0.6352 NPC85689
Remote Similarity 0.6343 NPC163105
Remote Similarity 0.6331 NPC63433
Remote Similarity 0.6316 NPC10466
Remote Similarity 0.6312 NPC472816
Remote Similarity 0.6312 NPC321814
Remote Similarity 0.6273 NPC164952
Remote Similarity 0.6273 NPC212551
Remote Similarity 0.6273 NPC302778
Remote Similarity 0.6273 NPC130586
Remote Similarity 0.6271 NPC313514
Remote Similarity 0.6268 NPC252603
Remote Similarity 0.6266 NPC121222
Remote Similarity 0.625 NPC27699
Remote Similarity 0.6241 NPC75844
Remote Similarity 0.6235 NPC174802
Remote Similarity 0.6211 NPC207633
Remote Similarity 0.6202 NPC51000
Remote Similarity 0.6196 NPC224076
Remote Similarity 0.6159 NPC226245
Remote Similarity 0.6159 NPC93365
Remote Similarity 0.6159 NPC316618
Remote Similarity 0.6149 NPC161224
Remote Similarity 0.6143 NPC327613
Remote Similarity 0.6095 NPC325906
Remote Similarity 0.6084 NPC158847
Remote Similarity 0.6043 NPC329046
Remote Similarity 0.6037 NPC472834
Remote Similarity 0.6036 NPC324484
Remote Similarity 0.6028 NPC199790
Remote Similarity 0.5976 NPC323091
Remote Similarity 0.5962 NPC296437
Remote Similarity 0.5943 NPC189261
Remote Similarity 0.593 NPC290959
Remote Similarity 0.5924 NPC470266
Remote Similarity 0.5912 NPC217656
Remote Similarity 0.5909 NPC9639
Remote Similarity 0.5909 NPC262926
Remote Similarity 0.5878 NPC109322
Remote Similarity 0.5871 NPC320818
Remote Similarity 0.5871 NPC61198
Remote Similarity 0.5867 NPC144223
Remote Similarity 0.5849 NPC476433
Remote Similarity 0.5849 NPC476528
Remote Similarity 0.5839 NPC180493
Remote Similarity 0.5833 NPC248627
Remote Similarity 0.5813 NPC476522
Remote Similarity 0.5813 NPC474986
Remote Similarity 0.5813 NPC476013
Remote Similarity 0.5813 NPC476520
Remote Similarity 0.5802 NPC476408
Remote Similarity 0.5779 NPC324009
Remote Similarity 0.5776 NPC89139
Remote Similarity 0.5776 NPC476521
Remote Similarity 0.5767 NPC244700
Remote Similarity 0.5742 NPC319221
Remote Similarity 0.5741 NPC197068
Remote Similarity 0.5714 NPC472833
Remote Similarity 0.5706 NPC326529
Remote Similarity 0.5704 NPC47936
Remote Similarity 0.5687 NPC186619
Remote Similarity 0.5679 NPC274384
Remote Similarity 0.5679 NPC89147
Remote Similarity 0.5674 NPC319100
Remote Similarity 0.5674 NPC324198
Remote Similarity 0.5673 NPC321393
Remote Similarity 0.5657 NPC326082
Remote Similarity 0.5652 NPC315642
Remote Similarity 0.5652 NPC8590
Remote Similarity 0.5652 NPC74306
Remote Similarity 0.5643 NPC155498
Remote Similarity 0.5625 NPC303899
Remote Similarity 0.5625 NPC256849
Remote Similarity 0.5617 NPC251233
Remote Similarity 0.5617 NPC318590
Remote Similarity 0.5617 NPC211820
Remote Similarity 0.5614 NPC472832
Remote Similarity 0.5614 NPC18308
Remote Similarity 0.5612 NPC111132

Drug Structure

External Identifiers

TTD   DNCL002006
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   817176
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  150.05
ALogP  -0.8294
MLogP  1.57
XLogP  -0.065
HDA  4
HBD  2
Rotatable Bonds  2
TPSA  74.69
RO5 Violation  0