Drug Information

Drug ID:  NPD680
Drug Name:  NS-8
Molecular Formula:  C12H10FN3
Canonical SMILES:  N#Cc1c(N)[nH]c(c1C)c1ccccc1F
Standard InCHI:  InChI=1S/C12H10FN3/c1-7-9(6-14)12(15)16-11(7)8-4-2-3-5-10(8)13/h2-5,16H,15H2,1H3
Standard InCHIKey:  KVDWOQGDMAEJLM-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD680

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 0.7956 NPC41174
Intermediate Similarity 0.7887 NPC22079
Intermediate Similarity 0.7857 NPC250361
Intermediate Similarity 0.7817 NPC473587
Intermediate Similarity 0.777 NPC230002
Intermediate Similarity 0.777 NPC279081
Intermediate Similarity 0.7762 NPC475428
Intermediate Similarity 0.7746 NPC473762
Intermediate Similarity 0.7708 NPC475450
Intermediate Similarity 0.7708 NPC179365
Intermediate Similarity 0.7697 NPC114209
Intermediate Similarity 0.7687 NPC125746
Intermediate Similarity 0.7682 NPC204141
Intermediate Similarity 0.7671 NPC198988
Intermediate Similarity 0.7619 NPC325252
Intermediate Similarity 0.7582 NPC477134
Intermediate Similarity 0.7568 NPC84911
Intermediate Similarity 0.7534 NPC473930
Intermediate Similarity 0.7516 NPC143872
Intermediate Similarity 0.75 NPC218268
Intermediate Similarity 0.75 NPC96102
Intermediate Similarity 0.75 NPC29886
Intermediate Similarity 0.75 NPC261195
Intermediate Similarity 0.7467 NPC73767
Intermediate Similarity 0.7467 NPC110126
Intermediate Similarity 0.745 NPC105127
Intermediate Similarity 0.7417 NPC469784
Intermediate Similarity 0.7417 NPC469779
Intermediate Similarity 0.7417 NPC59084
Intermediate Similarity 0.7417 NPC469783
Intermediate Similarity 0.7417 NPC115611
Intermediate Similarity 0.7417 NPC469768
Intermediate Similarity 0.7417 NPC469761
Intermediate Similarity 0.7417 NPC2949
Intermediate Similarity 0.7417 NPC469780
Intermediate Similarity 0.7417 NPC469767
Intermediate Similarity 0.7383 NPC216159
Intermediate Similarity 0.7368 NPC473868
Intermediate Similarity 0.7368 NPC63157
Intermediate Similarity 0.7368 NPC469766
Intermediate Similarity 0.7351 NPC88097
Intermediate Similarity 0.7333 NPC150259
Intermediate Similarity 0.7325 NPC470233
Intermediate Similarity 0.732 NPC190296
Intermediate Similarity 0.7273 NPC242556
Intermediate Similarity 0.7266 NPC148140
Intermediate Similarity 0.7237 NPC312092
Intermediate Similarity 0.723 NPC82295
Intermediate Similarity 0.7226 NPC314372
Intermediate Similarity 0.7226 NPC470440
Intermediate Similarity 0.7214 NPC81561
Intermediate Similarity 0.7205 NPC300238
Intermediate Similarity 0.719 NPC284635
Intermediate Similarity 0.7179 NPC129042
Intermediate Similarity 0.7178 NPC162799
Intermediate Similarity 0.716 NPC470204
Intermediate Similarity 0.7134 NPC179787
Intermediate Similarity 0.7134 NPC21605
Intermediate Similarity 0.7134 NPC471957
Intermediate Similarity 0.7134 NPC201380
Intermediate Similarity 0.7117 NPC470203
Intermediate Similarity 0.7115 NPC159856
Intermediate Similarity 0.7091 NPC49217
Intermediate Similarity 0.7089 NPC187951
Intermediate Similarity 0.7089 NPC37548
Intermediate Similarity 0.7089 NPC2272
Intermediate Similarity 0.7089 NPC321911
Intermediate Similarity 0.7089 NPC124005
Intermediate Similarity 0.7073 NPC247987
Intermediate Similarity 0.707 NPC63545
Intermediate Similarity 0.707 NPC288838
Intermediate Similarity 0.7063 NPC232798
Intermediate Similarity 0.7063 NPC215519
Intermediate Similarity 0.7055 NPC122141
Intermediate Similarity 0.7044 NPC53947
Intermediate Similarity 0.7044 NPC24678
Intermediate Similarity 0.7044 NPC148592
Intermediate Similarity 0.7044 NPC105818
Intermediate Similarity 0.7044 NPC33421
Intermediate Similarity 0.7042 NPC162689
Intermediate Similarity 0.7042 NPC54102
Intermediate Similarity 0.7025 NPC469811
Intermediate Similarity 0.7019 NPC476219
Intermediate Similarity 0.7019 NPC476297
Intermediate Similarity 0.7 NPC470823
Remote Similarity 0.6982 NPC317054
Remote Similarity 0.6957 NPC259644
Remote Similarity 0.6957 NPC25008
Remote Similarity 0.6957 NPC141926
Remote Similarity 0.6957 NPC200214
Remote Similarity 0.6957 NPC469760
Remote Similarity 0.6957 NPC469763
Remote Similarity 0.6957 NPC73952
Remote Similarity 0.6957 NPC469765
Remote Similarity 0.6957 NPC469786
Remote Similarity 0.6933 NPC286427
Remote Similarity 0.6928 NPC280864
Remote Similarity 0.6928 NPC17751
Remote Similarity 0.6914 NPC471458
Remote Similarity 0.6914 NPC470507
Remote Similarity 0.6914 NPC211572
Remote Similarity 0.6914 NPC212376
Remote Similarity 0.6914 NPC80597
Remote Similarity 0.6914 NPC38736
Remote Similarity 0.6914 NPC75540
Remote Similarity 0.6914 NPC34844
Remote Similarity 0.6914 NPC207726
Remote Similarity 0.6914 NPC70922
Remote Similarity 0.6894 NPC216713
Remote Similarity 0.689 NPC41257
Remote Similarity 0.6879 NPC42483
Remote Similarity 0.6871 NPC285469
Remote Similarity 0.6871 NPC122718
Remote Similarity 0.6871 NPC184476
Remote Similarity 0.6852 NPC325903
Remote Similarity 0.6829 NPC236711
Remote Similarity 0.6829 NPC299594
Remote Similarity 0.6802 NPC473380
Remote Similarity 0.6802 NPC240088
Remote Similarity 0.6795 NPC104483
Remote Similarity 0.6793 NPC469308
Remote Similarity 0.6788 NPC56765
Remote Similarity 0.6788 NPC474880
Remote Similarity 0.6788 NPC206819
Remote Similarity 0.6788 NPC475990
Remote Similarity 0.6788 NPC67056
Remote Similarity 0.6788 NPC318065
Remote Similarity 0.6788 NPC221786
Remote Similarity 0.6783 NPC476566
Remote Similarity 0.6768 NPC469785
Remote Similarity 0.6768 NPC141353
Remote Similarity 0.6763 NPC265710
Remote Similarity 0.6747 NPC229173
Remote Similarity 0.6747 NPC473320
Remote Similarity 0.6747 NPC44773
Remote Similarity 0.6747 NPC215584
Remote Similarity 0.6727 NPC469762
Remote Similarity 0.6727 NPC216643
Remote Similarity 0.6724 NPC16659
Remote Similarity 0.6707 NPC225018
Remote Similarity 0.6707 NPC282231
Remote Similarity 0.6707 NPC16667
Remote Similarity 0.6687 NPC92796
Remote Similarity 0.6687 NPC135141
Remote Similarity 0.6687 NPC474791
Remote Similarity 0.6667 NPC90723
Remote Similarity 0.6667 NPC101165
Remote Similarity 0.6667 NPC194640
Remote Similarity 0.6667 NPC472587
Remote Similarity 0.6667 NPC271797
Remote Similarity 0.6667 NPC20144
Remote Similarity 0.6667 NPC271734
Remote Similarity 0.6667 NPC21174
Remote Similarity 0.6667 NPC476140
Remote Similarity 0.6667 NPC311276
Remote Similarity 0.6647 NPC279918
Remote Similarity 0.6647 NPC131718
Remote Similarity 0.6646 NPC316069
Remote Similarity 0.6627 NPC470508
Remote Similarity 0.6627 NPC76982
Remote Similarity 0.662 NPC314141
Remote Similarity 0.6607 NPC214106
Remote Similarity 0.6591 NPC307191
Remote Similarity 0.659 NPC280297
Remote Similarity 0.6588 NPC109447
Remote Similarity 0.6588 NPC470509
Remote Similarity 0.6588 NPC160105
Remote Similarity 0.6588 NPC474561
Remote Similarity 0.6588 NPC49954
Remote Similarity 0.6587 NPC230869
Remote Similarity 0.6584 NPC285731
Remote Similarity 0.6577 NPC46358
Remote Similarity 0.6568 NPC476118
Remote Similarity 0.6568 NPC149265
Remote Similarity 0.6568 NPC40779
Remote Similarity 0.6568 NPC317105
Remote Similarity 0.6561 NPC251722
Remote Similarity 0.6561 NPC314102
Remote Similarity 0.6543 NPC478186
Remote Similarity 0.6541 NPC238499
Remote Similarity 0.6534 NPC88110
Remote Similarity 0.6533 NPC27740
Remote Similarity 0.6529 NPC115232
Remote Similarity 0.6529 NPC274229
Remote Similarity 0.6528 NPC317031
Remote Similarity 0.6512 NPC194411
Remote Similarity 0.6512 NPC474897
Remote Similarity 0.6512 NPC280548
Remote Similarity 0.6503 NPC470111
Remote Similarity 0.65 NPC277157
Remote Similarity 0.6494 NPC282398
Remote Similarity 0.6491 NPC54988
Remote Similarity 0.6474 NPC82331
Remote Similarity 0.6474 NPC6982
Remote Similarity 0.6474 NPC470498
Remote Similarity 0.6471 NPC8104
Remote Similarity 0.6471 NPC102423
Remote Similarity 0.6463 NPC91958
Remote Similarity 0.6453 NPC154293
Remote Similarity 0.6453 NPC201700

Drug Structure

External Identifiers

TTD   DIB012009
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  215.09
ALogP  -0.0139
MLogP  2.34
XLogP  2.271
HDA  3
HBD  2
Rotatable Bonds  4
TPSA  65.6
RO5 Violation  0