Drug Information

Drug ID:  NPD939
Drug Name:  
Molecular Formula:  C13H10FN3
Canonical SMILES:  N#Cc1ccc(c(c1)F)[C@H]1CCc2n1cnc2
Standard InCHI:  InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
Standard InCHIKey:  USUZGMWDZDXMDG-CYBMUJFWSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD939

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 0.7647 NPC317054
Intermediate Similarity 0.7362 NPC282531
Intermediate Similarity 0.7278 NPC150259
Intermediate Similarity 0.716 NPC300238
Intermediate Similarity 0.7091 NPC114209
Intermediate Similarity 0.7018 NPC470204
Remote Similarity 0.6977 NPC470203
Remote Similarity 0.6933 NPC279081
Remote Similarity 0.6933 NPC230002
Remote Similarity 0.6864 NPC469975
Remote Similarity 0.6863 NPC182570
Remote Similarity 0.6863 NPC48564
Remote Similarity 0.6863 NPC265605
Remote Similarity 0.6859 NPC469308
Remote Similarity 0.6833 NPC265710
Remote Similarity 0.6826 NPC63545
Remote Similarity 0.6821 NPC122141
Remote Similarity 0.6796 NPC16659
Remote Similarity 0.6786 NPC201380
Remote Similarity 0.6786 NPC470111
Remote Similarity 0.6786 NPC179787
Remote Similarity 0.6786 NPC469811
Remote Similarity 0.6782 NPC225018
Remote Similarity 0.6782 NPC478185
Remote Similarity 0.6778 NPC473380
Remote Similarity 0.6778 NPC240088
Remote Similarity 0.6746 NPC321911
Remote Similarity 0.6731 NPC52764
Remote Similarity 0.6726 NPC143872
Remote Similarity 0.6717 NPC54981
Remote Similarity 0.6706 NPC40070
Remote Similarity 0.6687 NPC96102
Remote Similarity 0.6687 NPC216159
Remote Similarity 0.6686 NPC476219
Remote Similarity 0.6686 NPC476297
Remote Similarity 0.6667 NPC110126
Remote Similarity 0.6667 NPC73767
Remote Similarity 0.6667 NPC477591
Remote Similarity 0.6667 NPC293487
Remote Similarity 0.6667 NPC49217
Remote Similarity 0.665 NPC116555
Remote Similarity 0.6648 NPC317105
Remote Similarity 0.6646 NPC105127
Remote Similarity 0.6646 NPC84911
Remote Similarity 0.663 NPC471609
Remote Similarity 0.6628 NPC325903
Remote Similarity 0.6627 NPC288838
Remote Similarity 0.6624 NPC27740
Remote Similarity 0.6601 NPC297486
Remote Similarity 0.6601 NPC240136
Remote Similarity 0.6601 NPC471402
Remote Similarity 0.6585 NPC261195
Remote Similarity 0.6585 NPC29886
Remote Similarity 0.657 NPC470233
Remote Similarity 0.6568 NPC204141
Remote Similarity 0.6566 NPC71238
Remote Similarity 0.6561 NPC46358
Remote Similarity 0.6558 NPC91958
Remote Similarity 0.6554 NPC478182
Remote Similarity 0.6554 NPC478184
Remote Similarity 0.6543 NPC82295
Remote Similarity 0.6543 NPC472289
Remote Similarity 0.6538 NPC280852
Remote Similarity 0.6527 NPC469783
Remote Similarity 0.6527 NPC469779
Remote Similarity 0.6527 NPC469761
Remote Similarity 0.6527 NPC469780
Remote Similarity 0.6527 NPC469768
Remote Similarity 0.6527 NPC469767
Remote Similarity 0.6527 NPC469784
Remote Similarity 0.6517 NPC471603
Remote Similarity 0.6514 NPC236711
Remote Similarity 0.6512 NPC53947
Remote Similarity 0.6497 NPC253687
Remote Similarity 0.649 NPC235843
Remote Similarity 0.6488 NPC469766
Remote Similarity 0.6486 NPC307191
Remote Similarity 0.6485 NPC282247
Remote Similarity 0.648 NPC478183
Remote Similarity 0.648 NPC56233
Remote Similarity 0.6468 NPC242923
Remote Similarity 0.645 NPC190296
Remote Similarity 0.645 NPC20144
Remote Similarity 0.6446 NPC314102
Remote Similarity 0.6446 NPC251722
Remote Similarity 0.6442 NPC101165
Remote Similarity 0.6442 NPC256893
Remote Similarity 0.6429 NPC54537
Remote Similarity 0.6417 NPC108011
Remote Similarity 0.6415 NPC476322
Remote Similarity 0.6409 NPC91895
Remote Similarity 0.6409 NPC32534
Remote Similarity 0.6391 NPC476454
Remote Similarity 0.639 NPC267811
Remote Similarity 0.6375 NPC245244
Remote Similarity 0.6375 NPC166424
Remote Similarity 0.6375 NPC146373
Remote Similarity 0.6374 NPC285731
Remote Similarity 0.6374 NPC159856
Remote Similarity 0.6374 NPC314372
Remote Similarity 0.6369 NPC32002
Remote Similarity 0.6369 NPC316811
Remote Similarity 0.6369 NPC315348
Remote Similarity 0.6364 NPC51054
Remote Similarity 0.6353 NPC42483
Remote Similarity 0.6347 NPC125746
Remote Similarity 0.6346 NPC143603
Remote Similarity 0.6333 NPC274229
Remote Similarity 0.6328 NPC216643
Remote Similarity 0.6325 NPC198988
Remote Similarity 0.6323 NPC476566
Remote Similarity 0.6321 NPC474180
Remote Similarity 0.6321 NPC188821
Remote Similarity 0.6319 NPC97343
Remote Similarity 0.6307 NPC120070
Remote Similarity 0.6301 NPC471957
Remote Similarity 0.6296 NPC476341
Remote Similarity 0.6292 NPC135141
Remote Similarity 0.6292 NPC41257
Remote Similarity 0.6292 NPC56765
Remote Similarity 0.6292 NPC206819
Remote Similarity 0.6292 NPC318065
Remote Similarity 0.6292 NPC92796
Remote Similarity 0.6287 NPC325252
Remote Similarity 0.6287 NPC218268
Remote Similarity 0.6284 NPC82331
Remote Similarity 0.628 NPC69914
Remote Similarity 0.628 NPC282398
Remote Similarity 0.6276 NPC474389
Remote Similarity 0.6272 NPC88097
Remote Similarity 0.625 NPC27802
Remote Similarity 0.625 NPC200214
Remote Similarity 0.625 NPC65408
Remote Similarity 0.625 NPC290094
Remote Similarity 0.625 NPC308906
Remote Similarity 0.6243 NPC17751
Remote Similarity 0.6243 NPC280864
Remote Similarity 0.6243 NPC195507
Remote Similarity 0.6243 NPC2165
Remote Similarity 0.6242 NPC471322
Remote Similarity 0.6236 NPC129721
Remote Similarity 0.6236 NPC286427
Remote Similarity 0.6235 NPC115611
Remote Similarity 0.6229 NPC105818
Remote Similarity 0.6229 NPC24678
Remote Similarity 0.622 NPC476131
Remote Similarity 0.6215 NPC69843
Remote Similarity 0.6215 NPC34844
Remote Similarity 0.6213 NPC169433
Remote Similarity 0.6203 NPC12649
Remote Similarity 0.6193 NPC472260
Remote Similarity 0.6193 NPC216713
Remote Similarity 0.6193 NPC470823
Remote Similarity 0.6188 NPC90723
Remote Similarity 0.6188 NPC329825
Remote Similarity 0.6185 NPC86288
Remote Similarity 0.6183 NPC474958
Remote Similarity 0.6176 NPC104483
Remote Similarity 0.617 NPC24864
Remote Similarity 0.6167 NPC215584
Remote Similarity 0.6167 NPC44773
Remote Similarity 0.6158 NPC73952
Remote Similarity 0.6158 NPC469765
Remote Similarity 0.6158 NPC469786
Remote Similarity 0.6158 NPC469763
Remote Similarity 0.6158 NPC259644
Remote Similarity 0.6158 NPC141926
Remote Similarity 0.6158 NPC25008
Remote Similarity 0.6158 NPC469760
Remote Similarity 0.6154 NPC238945
Remote Similarity 0.6154 NPC84268
Remote Similarity 0.6145 NPC324611
Remote Similarity 0.6135 NPC75999
Remote Similarity 0.6135 NPC202957
Remote Similarity 0.6135 NPC169625
Remote Similarity 0.6129 NPC471579
Remote Similarity 0.6124 NPC75540
Remote Similarity 0.6124 NPC477815
Remote Similarity 0.6124 NPC211572
Remote Similarity 0.6124 NPC70922
Remote Similarity 0.6124 NPC212376
Remote Similarity 0.6124 NPC80597
Remote Similarity 0.6105 NPC197068
Remote Similarity 0.6099 NPC247987
Remote Similarity 0.6093 NPC156003
Remote Similarity 0.6089 NPC469785
Remote Similarity 0.6084 NPC22079
Remote Similarity 0.6082 NPC231536
Remote Similarity 0.6077 NPC279918
Remote Similarity 0.6064 NPC64436
Remote Similarity 0.6061 NPC89490
Remote Similarity 0.6057 NPC316069
Remote Similarity 0.6057 NPC478186
Remote Similarity 0.6056 NPC469762
Remote Similarity 0.6054 NPC164664
Remote Similarity 0.6053 NPC231655
Remote Similarity 0.6053 NPC76540
Remote Similarity 0.6047 NPC284635
Remote Similarity 0.6044 NPC282231
Remote Similarity 0.6043 NPC297034

Drug Structure

External Identifiers

TTD   DNCL001874
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   44139752
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  227.09
ALogP  0.4448
MLogP  2.45
XLogP  2.329
HDA  3
HBD  0
Rotatable Bonds  2
TPSA  41.61
RO5 Violation  0