Drug Information

Drug ID:  NPD966
Drug Name:  
Molecular Formula:  C13H12N4O
Canonical SMILES:  OC1=NN=C(CC1)c1ccc(cc1)n1cncc1
Standard InCHI:  InChI=1S/C13H12N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-4,7-9H,5-6H2,(H,16,18)
Standard InCHIKey:  VXMYWVMXSWJFCV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD966

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 0.8187 NPC317054
Intermediate Similarity 0.7692 NPC472289
Intermediate Similarity 0.7515 NPC469975
Intermediate Similarity 0.7514 NPC225018
Intermediate Similarity 0.75 NPC300238
Intermediate Similarity 0.75 NPC282531
Intermediate Similarity 0.7457 NPC279918
Intermediate Similarity 0.7449 NPC54981
Intermediate Similarity 0.7414 NPC282231
Intermediate Similarity 0.7399 NPC293487
Intermediate Similarity 0.7356 NPC122141
Intermediate Similarity 0.7356 NPC470204
Intermediate Similarity 0.7341 NPC129721
Intermediate Similarity 0.7337 NPC114209
Intermediate Similarity 0.7326 NPC120070
Intermediate Similarity 0.7314 NPC470203
Intermediate Similarity 0.7296 NPC71238
Intermediate Similarity 0.7288 NPC474561
Intermediate Similarity 0.7288 NPC54988
Intermediate Similarity 0.7288 NPC49217
Intermediate Similarity 0.7288 NPC49954
Intermediate Similarity 0.7286 NPC282247
Intermediate Similarity 0.7278 NPC469938
Intermediate Similarity 0.7278 NPC143872
Intermediate Similarity 0.7273 NPC478182
Intermediate Similarity 0.7273 NPC478184
Intermediate Similarity 0.7267 NPC25008
Intermediate Similarity 0.7267 NPC469763
Intermediate Similarity 0.7267 NPC73952
Intermediate Similarity 0.7267 NPC469760
Intermediate Similarity 0.7267 NPC469786
Intermediate Similarity 0.7267 NPC259644
Intermediate Similarity 0.7267 NPC469765
Intermediate Similarity 0.7247 NPC63751
Intermediate Similarity 0.7236 NPC471603
Intermediate Similarity 0.7235 NPC470111
Intermediate Similarity 0.7225 NPC212376
Intermediate Similarity 0.7225 NPC80597
Intermediate Similarity 0.7225 NPC70922
Intermediate Similarity 0.7225 NPC75540
Intermediate Similarity 0.7225 NPC211572
Intermediate Similarity 0.7222 NPC324611
Intermediate Similarity 0.7216 NPC478185
Intermediate Similarity 0.7207 NPC164664
Intermediate Similarity 0.7196 NPC477167
Intermediate Similarity 0.7196 NPC473342
Intermediate Similarity 0.7191 NPC478183
Intermediate Similarity 0.7184 NPC469785
Intermediate Similarity 0.7175 NPC194640
Intermediate Similarity 0.7151 NPC476341
Intermediate Similarity 0.7143 NPC469762
Intermediate Similarity 0.7135 NPC48938
Intermediate Similarity 0.712 NPC24864
Intermediate Similarity 0.7118 NPC314372
Intermediate Similarity 0.7111 NPC32534
Intermediate Similarity 0.7111 NPC91895
Intermediate Similarity 0.7104 NPC59269
Intermediate Similarity 0.7101 NPC190296
Intermediate Similarity 0.7095 NPC160105
Intermediate Similarity 0.7076 NPC63545
Intermediate Similarity 0.7065 NPC265710
Intermediate Similarity 0.7062 NPC131718
Intermediate Similarity 0.7035 NPC179787
Intermediate Similarity 0.7035 NPC469811
Intermediate Similarity 0.7035 NPC201380
Intermediate Similarity 0.7027 NPC16659
Intermediate Similarity 0.7018 NPC159856
Intermediate Similarity 0.7015 NPC242923
Intermediate Similarity 0.7012 NPC256893
Intermediate Similarity 0.7011 NPC240088
Intermediate Similarity 0.7011 NPC473380
Intermediate Similarity 0.7011 NPC248454
Intermediate Similarity 0.701 NPC212213
Intermediate Similarity 0.7006 NPC125746
Intermediate Similarity 0.7006 NPC150259
Intermediate Similarity 0.7006 NPC230869
Intermediate Similarity 0.7 NPC56233
Remote Similarity 0.6994 NPC321911
Remote Similarity 0.6983 NPC311276
Remote Similarity 0.6975 NPC471313
Remote Similarity 0.6975 NPC471311
Remote Similarity 0.6968 NPC15102
Remote Similarity 0.6967 NPC69843
Remote Similarity 0.6961 NPC201700
Remote Similarity 0.695 NPC116555
Remote Similarity 0.694 NPC314603
Remote Similarity 0.6937 NPC46358
Remote Similarity 0.6932 NPC476297
Remote Similarity 0.6932 NPC476219
Remote Similarity 0.6931 NPC62749
Remote Similarity 0.6927 NPC477166
Remote Similarity 0.6927 NPC304187
Remote Similarity 0.6923 NPC194411
Remote Similarity 0.6923 NPC239954
Remote Similarity 0.6919 NPC326575
Remote Similarity 0.6915 NPC108011
Remote Similarity 0.691 NPC477591
Remote Similarity 0.6905 NPC314102
Remote Similarity 0.6905 NPC251722
Remote Similarity 0.6904 NPC469308
Remote Similarity 0.6901 NPC42483
Remote Similarity 0.6898 NPC30540
Remote Similarity 0.6893 NPC51054
Remote Similarity 0.6891 NPC198673
Remote Similarity 0.6889 NPC102423
Remote Similarity 0.6882 NPC12649
Remote Similarity 0.6875 NPC325903
Remote Similarity 0.6869 NPC211813
Remote Similarity 0.6868 NPC78020
Remote Similarity 0.6868 NPC278874
Remote Similarity 0.6862 NPC163055
Remote Similarity 0.6857 NPC24678
Remote Similarity 0.6857 NPC40070
Remote Similarity 0.6857 NPC105818
Remote Similarity 0.6854 NPC236711
Remote Similarity 0.6848 NPC208060
Remote Similarity 0.6845 NPC96102
Remote Similarity 0.6845 NPC216159
Remote Similarity 0.6842 NPC94752
Remote Similarity 0.684 NPC156003
Remote Similarity 0.6839 NPC471957
Remote Similarity 0.6837 NPC265576
Remote Similarity 0.6837 NPC474916
Remote Similarity 0.6834 NPC53144
Remote Similarity 0.6833 NPC16667
Remote Similarity 0.6833 NPC224632
Remote Similarity 0.6825 NPC284678
Remote Similarity 0.6825 NPC165495
Remote Similarity 0.6825 NPC228835
Remote Similarity 0.6824 NPC110126
Remote Similarity 0.6824 NPC73767
Remote Similarity 0.6821 NPC242209
Remote Similarity 0.6821 NPC204141
Remote Similarity 0.6813 NPC265605
Remote Similarity 0.6813 NPC48564
Remote Similarity 0.6813 NPC182570
Remote Similarity 0.6811 NPC203468
Remote Similarity 0.6811 NPC275305
Remote Similarity 0.6811 NPC37423
Remote Similarity 0.6811 NPC110500
Remote Similarity 0.6811 NPC149155
Remote Similarity 0.6809 NPC307191
Remote Similarity 0.6807 NPC82295
Remote Similarity 0.6805 NPC84911
Remote Similarity 0.6805 NPC105127
Remote Similarity 0.6804 NPC39092
Remote Similarity 0.6802 NPC20144
Remote Similarity 0.68 NPC473376
Remote Similarity 0.6798 NPC285469
Remote Similarity 0.6796 NPC40779
Remote Similarity 0.6793 NPC105758
Remote Similarity 0.6793 NPC476686
Remote Similarity 0.6793 NPC476688
Remote Similarity 0.6791 NPC248462
Remote Similarity 0.6791 NPC11126
Remote Similarity 0.6789 NPC163421
Remote Similarity 0.6789 NPC188387
Remote Similarity 0.6788 NPC473763
Remote Similarity 0.6788 NPC117244
Remote Similarity 0.6782 NPC478186
Remote Similarity 0.6779 NPC308906
Remote Similarity 0.6774 NPC267885
Remote Similarity 0.6771 NPC213629
Remote Similarity 0.6765 NPC72956
Remote Similarity 0.6758 NPC17751
Remote Similarity 0.6758 NPC280864
Remote Similarity 0.6754 NPC474707
Remote Similarity 0.6753 NPC324149
Remote Similarity 0.6751 NPC168911
Remote Similarity 0.675 NPC200836
Remote Similarity 0.6747 NPC282398
Remote Similarity 0.6746 NPC261195
Remote Similarity 0.6746 NPC29886
Remote Similarity 0.6738 NPC151939
Remote Similarity 0.6738 NPC64436
Remote Similarity 0.6738 NPC68354
Remote Similarity 0.6734 NPC54537
Remote Similarity 0.6732 NPC6865
Remote Similarity 0.6732 NPC471193
Remote Similarity 0.6732 NPC471194
Remote Similarity 0.6732 NPC153980
Remote Similarity 0.673 NPC130570
Remote Similarity 0.6724 NPC285731
Remote Similarity 0.6723 NPC216713
Remote Similarity 0.6722 NPC92796
Remote Similarity 0.6722 NPC67056
Remote Similarity 0.6722 NPC135141
Remote Similarity 0.672 NPC233936
Remote Similarity 0.672 NPC477891
Remote Similarity 0.6719 NPC17059
Remote Similarity 0.6719 NPC204565
Remote Similarity 0.6719 NPC254762
Remote Similarity 0.6717 NPC81535
Remote Similarity 0.6707 NPC101165
Remote Similarity 0.6707 NPC471322
Remote Similarity 0.6704 NPC141353
Remote Similarity 0.6703 NPC470498
Remote Similarity 0.6703 NPC162268
Remote Similarity 0.6702 NPC176199
Remote Similarity 0.6702 NPC126709

Drug Structure

External Identifiers

TTD   DNC004281
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   55918
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  240.10
ALogP  -0.1044
MLogP  2.34
XLogP  2.634
HDA  5
HBD  1
Rotatable Bonds  3
TPSA  62.25
RO5 Violation  0