Drug Information

Drug ID:  NPD1314
Drug Name:  
Molecular Formula:  C14H16N4O
Canonical SMILES:  CCOc1ccc(cc1)/N=N/c1ccc(cc1N)N
Standard InCHI:  InChI=1S/C14H16N4O/c1-2-19-12-6-4-11(5-7-12)17-18-14-8-3-10(15)9-13(14)16/h3-9H,2,15-16H2,1H3/b18-17+
Standard InCHIKey:  GAWOVNGQYQVFLI-ISLYRVAYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1314

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 0.75 NPC226914
Intermediate Similarity 0.7462 NPC264782
Remote Similarity 0.6929 NPC70201
Remote Similarity 0.6879 NPC315632
Remote Similarity 0.6735 NPC208022
Remote Similarity 0.6617 NPC76327
Remote Similarity 0.6601 NPC476462
Remote Similarity 0.6599 NPC473987
Remote Similarity 0.6577 NPC297584
Remote Similarity 0.6569 NPC26524
Remote Similarity 0.6569 NPC322735
Remote Similarity 0.6538 NPC473769
Remote Similarity 0.6522 NPC329190
Remote Similarity 0.6516 NPC260601
Remote Similarity 0.6484 NPC111492
Remote Similarity 0.6475 NPC125306
Remote Similarity 0.6475 NPC222982
Remote Similarity 0.6439 NPC311660
Remote Similarity 0.642 NPC315257
Remote Similarity 0.6405 NPC476475
Remote Similarity 0.6402 NPC285635
Remote Similarity 0.6391 NPC256838
Remote Similarity 0.6385 NPC313918
Remote Similarity 0.6323 NPC314113
Remote Similarity 0.6319 NPC112766
Remote Similarity 0.6294 NPC321869
Remote Similarity 0.6268 NPC323948
Remote Similarity 0.625 NPC186469
Remote Similarity 0.625 NPC44836
Remote Similarity 0.6229 NPC469831
Remote Similarity 0.6222 NPC42383
Remote Similarity 0.6205 NPC19023
Remote Similarity 0.6205 NPC306366
Remote Similarity 0.6204 NPC97811
Remote Similarity 0.619 NPC328267
Remote Similarity 0.6182 NPC70549
Remote Similarity 0.6175 NPC314948
Remote Similarity 0.6173 NPC40209
Remote Similarity 0.6159 NPC255721
Remote Similarity 0.614 NPC258773
Remote Similarity 0.6139 NPC168750
Remote Similarity 0.6138 NPC263835
Remote Similarity 0.6138 NPC41801
Remote Similarity 0.6115 NPC329358
Remote Similarity 0.6115 NPC9336
Remote Similarity 0.6095 NPC204179
Remote Similarity 0.6087 NPC478049
Remote Similarity 0.608 NPC118776
Remote Similarity 0.6071 NPC21890
Remote Similarity 0.6069 NPC256369
Remote Similarity 0.6066 NPC124576
Remote Similarity 0.6062 NPC473874
Remote Similarity 0.6051 NPC204156
Remote Similarity 0.6047 NPC318429
Remote Similarity 0.6014 NPC471315
Remote Similarity 0.6014 NPC471314
Remote Similarity 0.6013 NPC313466
Remote Similarity 0.6012 NPC231862
Remote Similarity 0.6011 NPC469829
Remote Similarity 0.6 NPC95977
Remote Similarity 0.5986 NPC318357
Remote Similarity 0.5973 NPC217277
Remote Similarity 0.597 NPC471576
Remote Similarity 0.5965 NPC314861
Remote Similarity 0.5965 NPC471652
Remote Similarity 0.5952 NPC23837
Remote Similarity 0.5943 NPC473432
Remote Similarity 0.5942 NPC326801
Remote Similarity 0.5935 NPC91615
Remote Similarity 0.593 NPC1527
Remote Similarity 0.5928 NPC10875
Remote Similarity 0.5928 NPC10730
Remote Similarity 0.5917 NPC93653
Remote Similarity 0.5912 NPC212850
Remote Similarity 0.5912 NPC469830
Remote Similarity 0.5912 NPC189724
Remote Similarity 0.5912 NPC83289
Remote Similarity 0.5906 NPC70172
Remote Similarity 0.5882 NPC57105
Remote Similarity 0.5882 NPC51633
Remote Similarity 0.5879 NPC110741
Remote Similarity 0.5875 NPC470090
Remote Similarity 0.5871 NPC471953
Remote Similarity 0.5862 NPC258992
Remote Similarity 0.5862 NPC471648
Remote Similarity 0.586 NPC237227
Remote Similarity 0.5852 NPC290069
Remote Similarity 0.5839 NPC192596
Remote Similarity 0.5839 NPC211992
Remote Similarity 0.5827 NPC41594
Remote Similarity 0.5819 NPC220560
Remote Similarity 0.5817 NPC172403
Remote Similarity 0.5814 NPC206876
Remote Similarity 0.5811 NPC471308
Remote Similarity 0.5811 NPC17388
Remote Similarity 0.5811 NPC160120
Remote Similarity 0.5811 NPC289330
Remote Similarity 0.5811 NPC53596
Remote Similarity 0.5808 NPC26872
Remote Similarity 0.5797 NPC38079
Remote Similarity 0.5797 NPC108875
Remote Similarity 0.5793 NPC303370
Remote Similarity 0.5779 NPC471306
Remote Similarity 0.5779 NPC471321
Remote Similarity 0.5778 NPC95755
Remote Similarity 0.5771 NPC310894
Remote Similarity 0.5767 NPC247298
Remote Similarity 0.5755 NPC470393
Remote Similarity 0.5755 NPC473855
Remote Similarity 0.5749 NPC13397
Remote Similarity 0.5749 NPC219383
Remote Similarity 0.5743 NPC43275
Remote Similarity 0.5739 NPC73280
Remote Similarity 0.5735 NPC314803
Remote Similarity 0.5735 NPC132725
Remote Similarity 0.5731 NPC235628
Remote Similarity 0.5729 NPC473460
Remote Similarity 0.5725 NPC99886
Remote Similarity 0.5725 NPC259134
Remote Similarity 0.5725 NPC8002
Remote Similarity 0.5725 NPC177844
Remote Similarity 0.5725 NPC302546
Remote Similarity 0.5724 NPC272463
Remote Similarity 0.5722 NPC288305
Remote Similarity 0.5714 NPC176971
Remote Similarity 0.5714 NPC313886
Remote Similarity 0.5714 NPC120075
Remote Similarity 0.5714 NPC477888
Remote Similarity 0.5714 NPC473653
Remote Similarity 0.5706 NPC26850
Remote Similarity 0.5706 NPC78530
Remote Similarity 0.5698 NPC230942
Remote Similarity 0.5698 NPC315498
Remote Similarity 0.5697 NPC245974
Remote Similarity 0.5691 NPC176127
Remote Similarity 0.569 NPC127362
Remote Similarity 0.5686 NPC320242
Remote Similarity 0.5686 NPC141739
Remote Similarity 0.5686 NPC136112
Remote Similarity 0.5683 NPC283546
Remote Similarity 0.5682 NPC71853
Remote Similarity 0.5676 NPC471593
Remote Similarity 0.5674 NPC151530
Remote Similarity 0.5674 NPC157473
Remote Similarity 0.5674 NPC258171
Remote Similarity 0.5672 NPC471581
Remote Similarity 0.5669 NPC274732
Remote Similarity 0.5667 NPC70092
Remote Similarity 0.5665 NPC292143
Remote Similarity 0.5665 NPC139506
Remote Similarity 0.566 NPC122542
Remote Similarity 0.566 NPC475707
Remote Similarity 0.5658 NPC211218
Remote Similarity 0.5658 NPC255253
Remote Similarity 0.5656 NPC301874
Remote Similarity 0.5654 NPC315957
Remote Similarity 0.5652 NPC300166
Remote Similarity 0.5649 NPC157213
Remote Similarity 0.5649 NPC47422
Remote Similarity 0.5645 NPC475411
Remote Similarity 0.5643 NPC17537
Remote Similarity 0.5643 NPC128730
Remote Similarity 0.5643 NPC475269
Remote Similarity 0.5639 NPC321956
Remote Similarity 0.5634 NPC146530
Remote Similarity 0.5632 NPC24954
Remote Similarity 0.5628 NPC473007
Remote Similarity 0.5625 NPC266932
Remote Similarity 0.5625 NPC476518
Remote Similarity 0.5621 NPC62101
Remote Similarity 0.5621 NPC36168
Remote Similarity 0.5621 NPC325013
Remote Similarity 0.5621 NPC95733
Remote Similarity 0.562 NPC307039
Remote Similarity 0.5615 NPC79213
Remote Similarity 0.5613 NPC122235
Remote Similarity 0.5612 NPC319933
Remote Similarity 0.5607 NPC177404
Remote Similarity 0.5603 NPC113457
Remote Similarity 0.56 NPC321133

Drug Structure

External Identifiers

TTD   DIB003007
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16837
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  256.13
ALogP  -1.3012
MLogP  2.45
XLogP  3.597
HDA  4
HBD  2
Rotatable Bonds  7
TPSA  85.99
RO5 Violation  0