Drug Information

Drug ID:  NPD213
Drug Name:  
Molecular Formula:  C10H12N4O3
Canonical SMILES:  OC[C@@H]1CCC(O1)n1cnc2c1ncnc2O
Standard InCHI:  InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7?/m0/s1
Standard InCHIKey:  BXZVVICBKDXVGW-PKPIPKONSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD213

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 0.9859 NPC52238
High Similarity 0.979 NPC313754
High Similarity 0.979 NPC311197
High Similarity 0.979 NPC54320
High Similarity 0.9333 NPC261595
High Similarity 0.9272 NPC321458
High Similarity 0.9272 NPC324033
High Similarity 0.8828 NPC164665
High Similarity 0.8759 NPC21448
High Similarity 0.8759 NPC156461
High Similarity 0.8759 NPC107374
High Similarity 0.875 NPC229974
High Similarity 0.8741 NPC209525
High Similarity 0.8741 NPC161659
High Similarity 0.8699 NPC189068
High Similarity 0.8639 NPC269827
High Similarity 0.8639 NPC309832
High Similarity 0.8639 NPC219313
High Similarity 0.8621 NPC314152
High Similarity 0.8611 NPC317821
Intermediate Similarity 0.8411 NPC211025
Intermediate Similarity 0.8411 NPC185991
Intermediate Similarity 0.8411 NPC85689
Intermediate Similarity 0.8355 NPC321814
Intermediate Similarity 0.8355 NPC207633
Intermediate Similarity 0.8355 NPC472816
Intermediate Similarity 0.8333 NPC121222
Intermediate Similarity 0.8301 NPC164952
Intermediate Similarity 0.8301 NPC302778
Intermediate Similarity 0.8301 NPC130586
Intermediate Similarity 0.8301 NPC212551
Intermediate Similarity 0.8247 NPC174802
Intermediate Similarity 0.8224 NPC150853
Intermediate Similarity 0.8194 NPC224076
Intermediate Similarity 0.817 NPC161224
Intermediate Similarity 0.8163 NPC129756
Intermediate Similarity 0.8158 NPC136349
Intermediate Similarity 0.8141 NPC239737
Intermediate Similarity 0.8141 NPC226245
Intermediate Similarity 0.8141 NPC316618
Intermediate Similarity 0.8014 NPC248007
Intermediate Similarity 0.8 NPC328479
Intermediate Similarity 0.7888 NPC323091
Intermediate Similarity 0.7852 NPC33996
Intermediate Similarity 0.7801 NPC139776
Intermediate Similarity 0.777 NPC262926
Intermediate Similarity 0.775 NPC195140
Intermediate Similarity 0.7718 NPC61198
Intermediate Similarity 0.7718 NPC320818
Intermediate Similarity 0.7635 NPC324009
Intermediate Similarity 0.7584 NPC319221
Intermediate Similarity 0.7578 NPC93365
Intermediate Similarity 0.7574 NPC189261
Intermediate Similarity 0.7546 NPC321393
Intermediate Similarity 0.7515 NPC326529
Intermediate Similarity 0.7515 NPC324484
Intermediate Similarity 0.75 NPC287876
Intermediate Similarity 0.75 NPC30326
Intermediate Similarity 0.7485 NPC290959
Intermediate Similarity 0.7485 NPC326082
Intermediate Similarity 0.7471 NPC324198
Intermediate Similarity 0.7471 NPC319100
Intermediate Similarity 0.747 NPC325906
Intermediate Similarity 0.7468 NPC186619
Intermediate Similarity 0.7436 NPC89147
Intermediate Similarity 0.7436 NPC274384
Intermediate Similarity 0.7432 NPC14330
Intermediate Similarity 0.7372 NPC251233
Intermediate Similarity 0.7372 NPC211820
Intermediate Similarity 0.7372 NPC318590
Intermediate Similarity 0.7325 NPC317746
Intermediate Similarity 0.7325 NPC177169
Intermediate Similarity 0.7308 NPC74306
Intermediate Similarity 0.7308 NPC315642
Intermediate Similarity 0.7278 NPC64705
Intermediate Similarity 0.7278 NPC232408
Intermediate Similarity 0.7117 NPC321052
Intermediate Similarity 0.711 NPC313897
Intermediate Similarity 0.7069 NPC164845
Intermediate Similarity 0.7027 NPC5707
Remote Similarity 0.6927 NPC24589
Remote Similarity 0.6906 NPC313514
Remote Similarity 0.6906 NPC282458
Remote Similarity 0.6906 NPC78941
Remote Similarity 0.6882 NPC14590
Remote Similarity 0.6839 NPC222174
Remote Similarity 0.6824 NPC327579
Remote Similarity 0.6788 NPC326694
Remote Similarity 0.67 NPC250178
Remote Similarity 0.6667 NPC33382
Remote Similarity 0.6629 NPC125659
Remote Similarity 0.6629 NPC168702
Remote Similarity 0.6624 NPC57279
Remote Similarity 0.658 NPC157821
Remote Similarity 0.6562 NPC276373
Remote Similarity 0.6528 NPC5802
Remote Similarity 0.6503 NPC476564
Remote Similarity 0.6497 NPC246193
Remote Similarity 0.6392 NPC104011
Remote Similarity 0.6294 NPC174114
Remote Similarity 0.6294 NPC87981
Remote Similarity 0.6284 NPC4837
Remote Similarity 0.6284 NPC312187
Remote Similarity 0.6226 NPC160666
Remote Similarity 0.6162 NPC103388
Remote Similarity 0.6161 NPC107160
Remote Similarity 0.615 NPC21461
Remote Similarity 0.6053 NPC313547
Remote Similarity 0.6014 NPC119133
Remote Similarity 0.6013 NPC109322
Remote Similarity 0.5966 NPC472834
Remote Similarity 0.5946 NPC18335
Remote Similarity 0.5878 NPC10466
Remote Similarity 0.5855 NPC329046
Remote Similarity 0.5845 NPC158055
Remote Similarity 0.5814 NPC89139
Remote Similarity 0.5732 NPC68938
Remote Similarity 0.5732 NPC240084
Remote Similarity 0.5705 NPC75844
Remote Similarity 0.5695 NPC163105
Remote Similarity 0.5679 NPC180493
Remote Similarity 0.5676 NPC293163
Remote Similarity 0.567 NPC265111
Remote Similarity 0.5667 NPC59314
Remote Similarity 0.5665 NPC217656
Remote Similarity 0.5655 NPC321929
Remote Similarity 0.5625 NPC473585
Remote Similarity 0.5621 NPC27699
Remote Similarity 0.5614 NPC296437
Remote Similarity 0.5605 NPC63433
Remote Similarity 0.56 NPC476561

Drug Structure

External Identifiers

TTD   DNC002554
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16219192
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  236.09
ALogP  -1.5441
MLogP  1.79
XLogP  -0.54
HDA  6
HBD  2
Rotatable Bonds  4
TPSA  93.29
RO5 Violation  0