Drug Information

Drug ID:  NPD1272
Drug Name:  
Molecular Formula:  C14H14N4O
Canonical SMILES:  OC1=NN=C(C(C1)C)c1ccc(cc1)n1cncc1
Standard InCHI:  InChI=1S/C14H14N4O/c1-10-8-13(19)16-17-14(10)11-2-4-12(5-3-11)18-7-6-15-9-18/h2-7,9-10H,8H2,1H3,(H,16,19)
Standard InCHIKey:  AEZZPAQOEUQNBB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1272

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 0.8256 NPC317054
Intermediate Similarity 0.7568 NPC472289
Intermediate Similarity 0.7513 NPC54981
Intermediate Similarity 0.7486 NPC282231
Intermediate Similarity 0.7486 NPC225018
Intermediate Similarity 0.7485 NPC469975
Intermediate Similarity 0.7471 NPC300238
Intermediate Similarity 0.7458 NPC49954
Intermediate Similarity 0.7458 NPC474561
Intermediate Similarity 0.7429 NPC279918
Intermediate Similarity 0.7414 NPC129721
Intermediate Similarity 0.7412 NPC470111
Intermediate Similarity 0.7371 NPC293487
Intermediate Similarity 0.7368 NPC282531
Intermediate Similarity 0.736 NPC71238
Intermediate Similarity 0.736 NPC49217
Intermediate Similarity 0.7348 NPC469938
Intermediate Similarity 0.7345 NPC478182
Intermediate Similarity 0.7341 NPC259644
Intermediate Similarity 0.7341 NPC469763
Intermediate Similarity 0.7341 NPC469786
Intermediate Similarity 0.7341 NPC469760
Intermediate Similarity 0.7341 NPC469765
Intermediate Similarity 0.7341 NPC25008
Intermediate Similarity 0.7341 NPC73952
Intermediate Similarity 0.733 NPC470204
Intermediate Similarity 0.733 NPC122141
Intermediate Similarity 0.7299 NPC120070
Intermediate Similarity 0.7299 NPC70922
Intermediate Similarity 0.7299 NPC75540
Intermediate Similarity 0.7299 NPC211572
Intermediate Similarity 0.7299 NPC80597
Intermediate Similarity 0.7299 NPC212376
Intermediate Similarity 0.7288 NPC470203
Intermediate Similarity 0.7264 NPC282247
Intermediate Similarity 0.7263 NPC160105
Intermediate Similarity 0.7263 NPC54988
Intermediate Similarity 0.7251 NPC143872
Intermediate Similarity 0.7247 NPC194640
Intermediate Similarity 0.7247 NPC478184
Intermediate Similarity 0.7222 NPC63751
Intermediate Similarity 0.7214 NPC471603
Intermediate Similarity 0.7209 NPC114209
Intermediate Similarity 0.7193 NPC314372
Intermediate Similarity 0.7191 NPC478185
Intermediate Similarity 0.7182 NPC91895
Intermediate Similarity 0.7176 NPC190296
Intermediate Similarity 0.7173 NPC477167
Intermediate Similarity 0.7173 NPC473342
Intermediate Similarity 0.7167 NPC478183
Intermediate Similarity 0.7159 NPC469785
Intermediate Similarity 0.7135 NPC265710
Intermediate Similarity 0.7128 NPC476341
Intermediate Similarity 0.7127 NPC201700
Intermediate Similarity 0.7119 NPC469762
Intermediate Similarity 0.7112 NPC48938
Intermediate Similarity 0.711 NPC201380
Intermediate Similarity 0.711 NPC179787
Intermediate Similarity 0.7109 NPC69843
Intermediate Similarity 0.7104 NPC314603
Intermediate Similarity 0.7097 NPC24864
Intermediate Similarity 0.7097 NPC16659
Intermediate Similarity 0.7091 NPC324611
Intermediate Similarity 0.7088 NPC164664
Intermediate Similarity 0.7088 NPC194411
Intermediate Similarity 0.7088 NPC32534
Intermediate Similarity 0.7083 NPC150259
Intermediate Similarity 0.7081 NPC473380
Intermediate Similarity 0.7081 NPC326575
Intermediate Similarity 0.7081 NPC248454
Intermediate Similarity 0.7081 NPC59269
Intermediate Similarity 0.7081 NPC240088
Intermediate Similarity 0.7077 NPC212213
Intermediate Similarity 0.7069 NPC321911
Intermediate Similarity 0.7062 NPC51054
Intermediate Similarity 0.7056 NPC311276
Intermediate Similarity 0.7052 NPC63545
Intermediate Similarity 0.7039 NPC131718
Intermediate Similarity 0.7011 NPC469811
Intermediate Similarity 0.7006 NPC476297
Intermediate Similarity 0.7006 NPC476219
Intermediate Similarity 0.7 NPC94752
Remote Similarity 0.6995 NPC242923
Remote Similarity 0.6994 NPC159856
Remote Similarity 0.699 NPC239954
Remote Similarity 0.6988 NPC256893
Remote Similarity 0.6984 NPC228835
Remote Similarity 0.6983 NPC230869
Remote Similarity 0.6983 NPC477591
Remote Similarity 0.6982 NPC251722
Remote Similarity 0.6982 NPC314102
Remote Similarity 0.6978 NPC56233
Remote Similarity 0.6973 NPC275305
Remote Similarity 0.6973 NPC37423
Remote Similarity 0.697 NPC469308
Remote Similarity 0.6959 NPC198673
Remote Similarity 0.6952 NPC12649
Remote Similarity 0.6951 NPC471311
Remote Similarity 0.6951 NPC471313
Remote Similarity 0.695 NPC473376
Remote Similarity 0.6947 NPC163421
Remote Similarity 0.6947 NPC188387
Remote Similarity 0.6947 NPC15102
Remote Similarity 0.6943 NPC473763
Remote Similarity 0.6943 NPC117244
Remote Similarity 0.6932 NPC24678
Remote Similarity 0.6932 NPC105818
Remote Similarity 0.6932 NPC40070
Remote Similarity 0.6931 NPC163055
Remote Similarity 0.6931 NPC116555
Remote Similarity 0.6927 NPC213629
Remote Similarity 0.6927 NPC236711
Remote Similarity 0.6914 NPC471957
Remote Similarity 0.6911 NPC474707
Remote Similarity 0.6911 NPC62749
Remote Similarity 0.6907 NPC304187
Remote Similarity 0.6907 NPC477166
Remote Similarity 0.6906 NPC16667
Remote Similarity 0.6904 NPC265576
Remote Similarity 0.6901 NPC110126
Remote Similarity 0.6901 NPC73767
Remote Similarity 0.6898 NPC68354
Remote Similarity 0.6898 NPC151939
Remote Similarity 0.6895 NPC108011
Remote Similarity 0.6895 NPC284678
Remote Similarity 0.6895 NPC165495
Remote Similarity 0.6884 NPC54537
Remote Similarity 0.6882 NPC84911
Remote Similarity 0.6882 NPC125746
Remote Similarity 0.6881 NPC30540
Remote Similarity 0.6879 NPC20144
Remote Similarity 0.6879 NPC42483
Remote Similarity 0.6878 NPC233936
Remote Similarity 0.6875 NPC204565
Remote Similarity 0.6872 NPC285469
Remote Similarity 0.6868 NPC40779
Remote Similarity 0.6868 NPC102423
Remote Similarity 0.6865 NPC105758
Remote Similarity 0.6865 NPC476688
Remote Similarity 0.6865 NPC476686
Remote Similarity 0.6864 NPC39092
Remote Similarity 0.6862 NPC11126
Remote Similarity 0.6862 NPC215795
Remote Similarity 0.6862 NPC176199
Remote Similarity 0.6862 NPC213468
Remote Similarity 0.6862 NPC248462
Remote Similarity 0.6857 NPC478186
Remote Similarity 0.6854 NPC325903
Remote Similarity 0.685 NPC211813
Remote Similarity 0.6848 NPC78020
Remote Similarity 0.6848 NPC278874
Remote Similarity 0.6845 NPC267885
Remote Similarity 0.6845 NPC472122
Remote Similarity 0.6845 NPC24594
Remote Similarity 0.6839 NPC173028
Remote Similarity 0.6839 NPC65215
Remote Similarity 0.6825 NPC300688
Remote Similarity 0.6824 NPC261195
Remote Similarity 0.6824 NPC29886
Remote Similarity 0.6824 NPC216159
Remote Similarity 0.6824 NPC96102
Remote Similarity 0.6822 NPC156003
Remote Similarity 0.6818 NPC474916
Remote Similarity 0.6818 NPC168911
Remote Similarity 0.6816 NPC53144
Remote Similarity 0.681 NPC46358
Remote Similarity 0.6809 NPC64436
Remote Similarity 0.6804 NPC95783
Remote Similarity 0.6802 NPC242209
Remote Similarity 0.68 NPC285731
Remote Similarity 0.68 NPC204141
Remote Similarity 0.6796 NPC153980
Remote Similarity 0.6796 NPC318065
Remote Similarity 0.6796 NPC206819
Remote Similarity 0.6796 NPC67056
Remote Similarity 0.6796 NPC6865
Remote Similarity 0.6791 NPC203468
Remote Similarity 0.6791 NPC110500
Remote Similarity 0.6791 NPC149155
Remote Similarity 0.679 NPC48564
Remote Similarity 0.679 NPC265605
Remote Similarity 0.679 NPC182570
Remote Similarity 0.6789 NPC307191
Remote Similarity 0.6788 NPC317030
Remote Similarity 0.6784 NPC81535
Remote Similarity 0.6784 NPC105127
Remote Similarity 0.6774 NPC470498
Remote Similarity 0.6772 NPC248041
Remote Similarity 0.6772 NPC126709
Remote Similarity 0.6771 NPC62510
Remote Similarity 0.6766 NPC57398
Remote Similarity 0.6763 NPC469767
Remote Similarity 0.6763 NPC469768
Remote Similarity 0.6763 NPC469779
Remote Similarity 0.6763 NPC469761
Remote Similarity 0.6763 NPC469784
Remote Similarity 0.6763 NPC469783
Remote Similarity 0.6763 NPC469780
Remote Similarity 0.6762 NPC308906
Remote Similarity 0.676 NPC281094

Drug Structure

External Identifiers

TTD   DNC003901
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3021729
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  254.12
ALogP  0.1556
MLogP  2.45
XLogP  2.927
HDA  5
HBD  1
Rotatable Bonds  4
TPSA  62.25
RO5 Violation  0