Drug Information

Drug ID:  NPD1192
Drug Name:  
Molecular Formula:  C14H10FN3
Canonical SMILES:  Fc1ccc(cc1)c1n[nH]cc1c1ccncc1
Standard InCHI:  InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)
Standard InCHIKey:  BILJSHVAAVZERY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1192

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 0.8931 NPC471579
Intermediate Similarity 0.8333 NPC470233
Intermediate Similarity 0.8267 NPC105127
Intermediate Similarity 0.8258 NPC469811
Intermediate Similarity 0.8205 NPC321911
Intermediate Similarity 0.82 NPC96102
Intermediate Similarity 0.8194 NPC63545
Intermediate Similarity 0.8158 NPC110126
Intermediate Similarity 0.8146 NPC84911
Intermediate Similarity 0.8141 NPC201380
Intermediate Similarity 0.8141 NPC179787
Intermediate Similarity 0.8079 NPC29886
Intermediate Similarity 0.8079 NPC261195
Intermediate Similarity 0.8077 NPC288838
Intermediate Similarity 0.805 NPC325903
Intermediate Similarity 0.8039 NPC73767
Intermediate Similarity 0.8037 NPC317105
Intermediate Similarity 0.7987 NPC469767
Intermediate Similarity 0.7987 NPC469780
Intermediate Similarity 0.7987 NPC469783
Intermediate Similarity 0.7987 NPC279081
Intermediate Similarity 0.7987 NPC469761
Intermediate Similarity 0.7987 NPC469779
Intermediate Similarity 0.7987 NPC469768
Intermediate Similarity 0.7987 NPC469784
Intermediate Similarity 0.7935 NPC469766
Intermediate Similarity 0.7933 NPC82295
Intermediate Similarity 0.7925 NPC53947
Intermediate Similarity 0.7898 NPC86288
Intermediate Similarity 0.7885 NPC190296
Intermediate Similarity 0.7871 NPC230002
Intermediate Similarity 0.7848 NPC143872
Intermediate Similarity 0.7805 NPC470204
Intermediate Similarity 0.7805 NPC122141
Intermediate Similarity 0.7791 NPC236711
Intermediate Similarity 0.7785 NPC314372
Intermediate Similarity 0.7785 NPC159856
Intermediate Similarity 0.7758 NPC470203
Intermediate Similarity 0.7756 NPC115611
Intermediate Similarity 0.7755 NPC46358
Intermediate Similarity 0.7727 NPC325252
Intermediate Similarity 0.7703 NPC27740
Intermediate Similarity 0.7702 NPC40070
Intermediate Similarity 0.7697 NPC44773
Intermediate Similarity 0.7697 NPC215584
Intermediate Similarity 0.7688 NPC470111
Intermediate Similarity 0.7688 NPC471957
Intermediate Similarity 0.7683 NPC216643
Intermediate Similarity 0.7677 NPC314102
Intermediate Similarity 0.7677 NPC251722
Intermediate Similarity 0.7662 NPC198988
Intermediate Similarity 0.7655 NPC91958
Intermediate Similarity 0.7636 NPC56765
Intermediate Similarity 0.7636 NPC135141
Intermediate Similarity 0.7636 NPC92796
Intermediate Similarity 0.7632 NPC282398
Intermediate Similarity 0.7607 NPC138842
Intermediate Similarity 0.7593 NPC105818
Intermediate Similarity 0.7593 NPC24678
Intermediate Similarity 0.7564 NPC150259
Intermediate Similarity 0.756 NPC274229
Intermediate Similarity 0.7546 NPC470823
Intermediate Similarity 0.7546 NPC216713
Intermediate Similarity 0.7545 NPC225018
Intermediate Similarity 0.7533 NPC166424
Intermediate Similarity 0.7533 NPC146373
Intermediate Similarity 0.7533 NPC245244
Intermediate Similarity 0.7532 NPC284635
Intermediate Similarity 0.7532 NPC59084
Intermediate Similarity 0.7516 NPC169433
Intermediate Similarity 0.7516 NPC22079
Intermediate Similarity 0.75 NPC259644
Intermediate Similarity 0.75 NPC182570
Intermediate Similarity 0.75 NPC469786
Intermediate Similarity 0.75 NPC478184
Intermediate Similarity 0.75 NPC90723
Intermediate Similarity 0.75 NPC25008
Intermediate Similarity 0.75 NPC73952
Intermediate Similarity 0.75 NPC48564
Intermediate Similarity 0.75 NPC141926
Intermediate Similarity 0.75 NPC469763
Intermediate Similarity 0.75 NPC469765
Intermediate Similarity 0.75 NPC200214
Intermediate Similarity 0.75 NPC265605
Intermediate Similarity 0.75 NPC469760
Intermediate Similarity 0.7485 NPC82331
Intermediate Similarity 0.7484 NPC63157
Intermediate Similarity 0.7484 NPC473868
Intermediate Similarity 0.7483 NPC250361
Intermediate Similarity 0.747 NPC286427
Intermediate Similarity 0.7468 NPC101165
Intermediate Similarity 0.7468 NPC88097
Intermediate Similarity 0.7457 NPC474958
Intermediate Similarity 0.7455 NPC75540
Intermediate Similarity 0.7455 NPC80597
Intermediate Similarity 0.7455 NPC70922
Intermediate Similarity 0.7455 NPC212376
Intermediate Similarity 0.7455 NPC211572
Intermediate Similarity 0.7455 NPC34844
Intermediate Similarity 0.744 NPC478185
Intermediate Similarity 0.7427 NPC97343
Intermediate Similarity 0.7425 NPC206819
Intermediate Similarity 0.7425 NPC318065
Intermediate Similarity 0.7425 NPC41257
Intermediate Similarity 0.7421 NPC2949
Intermediate Similarity 0.7415 NPC143603
Intermediate Similarity 0.741 NPC469785
Intermediate Similarity 0.7389 NPC218268
Intermediate Similarity 0.7386 NPC473762
Intermediate Similarity 0.7381 NPC279918
Intermediate Similarity 0.7365 NPC469762
Intermediate Similarity 0.7346 NPC204141
Intermediate Similarity 0.7346 NPC285731
Intermediate Similarity 0.7342 NPC125746
Intermediate Similarity 0.7341 NPC477611
Intermediate Similarity 0.7338 NPC473587
Intermediate Similarity 0.7337 NPC282231
Intermediate Similarity 0.7321 NPC293487
Intermediate Similarity 0.7321 NPC477591
Intermediate Similarity 0.7305 NPC476464
Intermediate Similarity 0.7301 NPC316069
Intermediate Similarity 0.729 NPC475428
Intermediate Similarity 0.7278 NPC131718
Intermediate Similarity 0.7267 NPC63751
Intermediate Similarity 0.7262 NPC316910
Intermediate Similarity 0.7257 NPC280852
Intermediate Similarity 0.7256 NPC21605
Intermediate Similarity 0.7251 NPC280864
Intermediate Similarity 0.7251 NPC17751
Intermediate Similarity 0.7246 NPC476219
Intermediate Similarity 0.7246 NPC476297
Intermediate Similarity 0.7244 NPC256893
Intermediate Similarity 0.7244 NPC475450
Intermediate Similarity 0.7244 NPC179365
Intermediate Similarity 0.7239 NPC470440
Intermediate Similarity 0.7232 NPC164228
Intermediate Similarity 0.7219 NPC230869
Intermediate Similarity 0.7219 NPC41174
Intermediate Similarity 0.7209 NPC54988
Intermediate Similarity 0.7209 NPC474561
Intermediate Similarity 0.7209 NPC49954
Intermediate Similarity 0.7197 NPC473930
Intermediate Similarity 0.7193 NPC478182
Intermediate Similarity 0.7193 NPC311276
Intermediate Similarity 0.7191 NPC307191
Intermediate Similarity 0.7184 NPC201634
Intermediate Similarity 0.7181 NPC162689
Intermediate Similarity 0.7181 NPC54102
Intermediate Similarity 0.7162 NPC148140
Intermediate Similarity 0.7143 NPC315348
Intermediate Similarity 0.7143 NPC316811
Intermediate Similarity 0.7143 NPC104483
Intermediate Similarity 0.7143 NPC32002
Intermediate Similarity 0.7126 NPC194411
Intermediate Similarity 0.7124 NPC476322
Intermediate Similarity 0.7119 NPC59269
Intermediate Similarity 0.7117 NPC20144
Intermediate Similarity 0.7114 NPC240136
Intermediate Similarity 0.7114 NPC297486
Intermediate Similarity 0.7114 NPC81561
Intermediate Similarity 0.7114 NPC471402
Intermediate Similarity 0.711 NPC49217
Intermediate Similarity 0.711 NPC478183
Intermediate Similarity 0.711 NPC56233
Intermediate Similarity 0.711 NPC160105
Intermediate Similarity 0.7102 NPC317054
Intermediate Similarity 0.7095 NPC191415
Intermediate Similarity 0.7093 NPC194640
Intermediate Similarity 0.7093 NPC149265
Intermediate Similarity 0.7093 NPC102423
Intermediate Similarity 0.7093 NPC40779
Intermediate Similarity 0.7086 NPC470498
Intermediate Similarity 0.707 NPC69914
Intermediate Similarity 0.7069 NPC201700
Intermediate Similarity 0.7066 NPC33421
Intermediate Similarity 0.7059 NPC129721
Intermediate Similarity 0.7056 NPC48938
Intermediate Similarity 0.7056 NPC102755
Intermediate Similarity 0.7055 NPC476454
Intermediate Similarity 0.7051 NPC89490
Intermediate Similarity 0.7039 NPC314919
Intermediate Similarity 0.7029 NPC32534
Intermediate Similarity 0.7029 NPC91895
Intermediate Similarity 0.7022 NPC284775
Intermediate Similarity 0.7018 NPC221786
Intermediate Similarity 0.7018 NPC475990
Intermediate Similarity 0.7018 NPC474880
Intermediate Similarity 0.7017 NPC284678
Intermediate Similarity 0.7006 NPC37423
Intermediate Similarity 0.7006 NPC275305
Intermediate Similarity 0.7006 NPC475105
Intermediate Similarity 0.7006 NPC329896
Intermediate Similarity 0.7006 NPC475090
Intermediate Similarity 0.7006 NPC476131
Intermediate Similarity 0.7 NPC233936
Intermediate Similarity 0.7 NPC51054
Remote Similarity 0.6986 NPC27802
Remote Similarity 0.6978 NPC99939
Remote Similarity 0.6978 NPC15102
Remote Similarity 0.6978 NPC308931

Drug Structure

External Identifiers

TTD   DIB012885
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   12106168
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  239.09
ALogP  0.0593
MLogP  2.56
XLogP  3.497
HDA  3
HBD  1
Rotatable Bonds  3
TPSA  41.57
RO5 Violation  0