Drug Information

Drug ID:  NPD248
Drug Name:  MDL-201449A
Molecular Formula:  C10H13N5O
Canonical SMILES:  O[C@@H]1CC[C@H](C1)n1cnc2c1ncnc2N
Standard InCHI:  InChI=1S/C10H13N5O/c11-9-8-10(13-4-12-9)15(5-14-8)6-1-2-7(16)3-6/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7-/m1/s1
Standard InCHIKey:  UZNXSBPBWFLVDK-RNFRBKRXSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD248

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 0.8855 NPC161659
High Similarity 0.8855 NPC317821
High Similarity 0.8855 NPC209525
High Similarity 0.8722 NPC314152
High Similarity 0.8593 NPC21448
High Similarity 0.8593 NPC156461
High Similarity 0.8593 NPC107374
High Similarity 0.8582 NPC229974
High Similarity 0.8529 NPC189068
High Similarity 0.8529 NPC164665
Intermediate Similarity 0.8467 NPC309832
Intermediate Similarity 0.8467 NPC269827
Intermediate Similarity 0.8467 NPC219313
Intermediate Similarity 0.8421 NPC33996
Intermediate Similarity 0.8406 NPC121222
Intermediate Similarity 0.8358 NPC129756
Intermediate Similarity 0.8345 NPC136349
Intermediate Similarity 0.8322 NPC93365
Intermediate Similarity 0.8227 NPC211025
Intermediate Similarity 0.8227 NPC85689
Intermediate Similarity 0.8227 NPC161224
Intermediate Similarity 0.8227 NPC185991
Intermediate Similarity 0.8169 NPC321814
Intermediate Similarity 0.8169 NPC472816
Intermediate Similarity 0.8169 NPC328479
Intermediate Similarity 0.8138 NPC195140
Intermediate Similarity 0.8112 NPC130586
Intermediate Similarity 0.8112 NPC164952
Intermediate Similarity 0.8112 NPC302778
Intermediate Similarity 0.8112 NPC212551
Intermediate Similarity 0.8056 NPC174802
Intermediate Similarity 0.8028 NPC150853
Intermediate Similarity 0.8 NPC224076
Intermediate Similarity 0.7945 NPC316618
Intermediate Similarity 0.7945 NPC239737
Intermediate Similarity 0.7945 NPC226245
Intermediate Similarity 0.7917 NPC207633
Intermediate Similarity 0.7755 NPC52238
Intermediate Similarity 0.7748 NPC324484
Intermediate Similarity 0.7703 NPC54320
Intermediate Similarity 0.7703 NPC311197
Intermediate Similarity 0.7703 NPC313754
Intermediate Similarity 0.7697 NPC325906
Intermediate Similarity 0.7682 NPC323091
Intermediate Similarity 0.7667 NPC174114
Intermediate Similarity 0.7667 NPC87981
Intermediate Similarity 0.7647 NPC57279
Intermediate Similarity 0.7623 NPC476564
Intermediate Similarity 0.7597 NPC290959
Intermediate Similarity 0.75 NPC246193
Intermediate Similarity 0.7484 NPC326082
Intermediate Similarity 0.7482 NPC320818
Intermediate Similarity 0.746 NPC4837
Intermediate Similarity 0.746 NPC312187
Intermediate Similarity 0.7372 NPC104011
Intermediate Similarity 0.7355 NPC261595
Intermediate Similarity 0.7308 NPC324033
Intermediate Similarity 0.7308 NPC321458
Intermediate Similarity 0.7296 NPC326529
Intermediate Similarity 0.725 NPC324198
Intermediate Similarity 0.725 NPC319100
Intermediate Similarity 0.725 NPC189261
Intermediate Similarity 0.72 NPC18335
Intermediate Similarity 0.7132 NPC248007
Intermediate Similarity 0.7081 NPC313897
Intermediate Similarity 0.7042 NPC262926
Remote Similarity 0.6993 NPC61198
Remote Similarity 0.6993 NPC472834
Remote Similarity 0.6929 NPC14330
Remote Similarity 0.6912 NPC139776
Remote Similarity 0.6886 NPC24589
Remote Similarity 0.6879 NPC287876
Remote Similarity 0.6866 NPC68938
Remote Similarity 0.6864 NPC282458
Remote Similarity 0.6864 NPC78941
Remote Similarity 0.6863 NPC321052
Remote Similarity 0.6783 NPC324009
Remote Similarity 0.6781 NPC30326
Remote Similarity 0.6757 NPC186619
Remote Similarity 0.6736 NPC319221
Remote Similarity 0.6733 NPC274384
Remote Similarity 0.6733 NPC89147
Remote Similarity 0.6667 NPC313514
Remote Similarity 0.6667 NPC211820
Remote Similarity 0.6667 NPC251233
Remote Similarity 0.6667 NPC217656
Remote Similarity 0.6667 NPC318590
Remote Similarity 0.6642 NPC327579
Remote Similarity 0.6623 NPC177169
Remote Similarity 0.6623 NPC317746
Remote Similarity 0.6623 NPC89139
Remote Similarity 0.6622 NPC296437
Remote Similarity 0.6618 NPC189314
Remote Similarity 0.66 NPC315642
Remote Similarity 0.66 NPC74306
Remote Similarity 0.6579 NPC232408
Remote Similarity 0.6579 NPC64705
Remote Similarity 0.6577 NPC470266
Remote Similarity 0.6571 NPC109322
Remote Similarity 0.6516 NPC326694
Remote Similarity 0.6512 NPC476561
Remote Similarity 0.6494 NPC244700
Remote Similarity 0.649 NPC476528
Remote Similarity 0.649 NPC476433
Remote Similarity 0.6447 NPC474986
Remote Similarity 0.6447 NPC476520
Remote Similarity 0.6447 NPC476013
Remote Similarity 0.6447 NPC476522
Remote Similarity 0.6429 NPC164845
Remote Similarity 0.6429 NPC476408
Remote Similarity 0.6415 NPC472833
Remote Similarity 0.6412 NPC476099
Remote Similarity 0.6409 NPC276373
Remote Similarity 0.6405 NPC476521
Remote Similarity 0.6402 NPC33382
Remote Similarity 0.6397 NPC313547
Remote Similarity 0.6383 NPC5707
Remote Similarity 0.6374 NPC5802
Remote Similarity 0.6364 NPC125659
Remote Similarity 0.6364 NPC168702
Remote Similarity 0.6339 NPC157821
Remote Similarity 0.6296 NPC18308
Remote Similarity 0.6296 NPC472832
Remote Similarity 0.6287 NPC222174
Remote Similarity 0.622 NPC14590
Remote Similarity 0.6181 NPC180493
Remote Similarity 0.6171 NPC265111
Remote Similarity 0.6165 NPC476562
Remote Similarity 0.6159 NPC321393
Remote Similarity 0.6127 NPC473585
Remote Similarity 0.6119 NPC119133
Remote Similarity 0.6107 NPC293163
Remote Similarity 0.6096 NPC180462
Remote Similarity 0.609 NPC59314
Remote Similarity 0.6087 NPC256849
Remote Similarity 0.6058 NPC47936
Remote Similarity 0.5971 NPC303899
Remote Similarity 0.5929 NPC327613
Remote Similarity 0.5888 NPC250178
Remote Similarity 0.5887 NPC63433
Remote Similarity 0.5887 NPC148385
Remote Similarity 0.5871 NPC210947
Remote Similarity 0.5857 NPC41958
Remote Similarity 0.5852 NPC10466
Remote Similarity 0.5849 NPC197068
Remote Similarity 0.5833 NPC252603
Remote Similarity 0.582 NPC103388
Remote Similarity 0.5804 NPC278549
Remote Similarity 0.5797 NPC75131
Remote Similarity 0.5778 NPC273327
Remote Similarity 0.5714 NPC126634
Remote Similarity 0.5714 NPC321929
Remote Similarity 0.5686 NPC107160
Remote Similarity 0.568 NPC160666
Remote Similarity 0.5663 NPC469975
Remote Similarity 0.5655 NPC158847
Remote Similarity 0.5652 NPC327477
Remote Similarity 0.5641 NPC470141
Remote Similarity 0.5633 NPC76544
Remote Similarity 0.5633 NPC226184
Remote Similarity 0.5633 NPC167285
Remote Similarity 0.5633 NPC185903
Remote Similarity 0.5625 NPC317054
Remote Similarity 0.5621 NPC470138
Remote Similarity 0.5606 NPC51000
Remote Similarity 0.5604 NPC21461
Remote Similarity 0.5603 NPC329046

Drug Structure

External Identifiers

TTD   DIB011054
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  219.11
ALogP  -2.1618
MLogP  1.9
XLogP  -0.196
HDA  6
HBD  2
Rotatable Bonds  3
TPSA  89.85
RO5 Violation  0