Drug Information

Drug ID:  NPD702
Drug Name:  
Molecular Formula:  C12H11N3O
Canonical SMILES:  Cc1ccc2c(c1C)cc1c(n2)[nH]c(n1)O
Standard InCHI:  InChI=1S/C12H11N3O/c1-6-3-4-9-8(7(6)2)5-10-11(13-9)15-12(16)14-10/h3-5H,1-2H3,(H2,13,14,15,16)
Standard InCHIKey:  ODCKPUDNMNCWMR-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD702

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 0.8171 NPC114209
Intermediate Similarity 0.8057 NPC317054
Intermediate Similarity 0.8 NPC300238
Intermediate Similarity 0.7697 NPC115611
Intermediate Similarity 0.7669 NPC216159
Intermediate Similarity 0.7644 NPC470204
Intermediate Similarity 0.7619 NPC204141
Intermediate Similarity 0.76 NPC470203
Intermediate Similarity 0.7531 NPC179365
Intermediate Similarity 0.75 NPC42483
Intermediate Similarity 0.7485 NPC284635
Intermediate Similarity 0.7471 NPC184476
Intermediate Similarity 0.7443 NPC122141
Intermediate Similarity 0.7427 NPC179787
Intermediate Similarity 0.7427 NPC201380
Intermediate Similarity 0.7423 NPC469308
Intermediate Similarity 0.7414 NPC476297
Intermediate Similarity 0.7414 NPC476219
Intermediate Similarity 0.7407 NPC473587
Intermediate Similarity 0.7394 NPC198988
Intermediate Similarity 0.7384 NPC321911
Intermediate Similarity 0.7368 NPC63545
Intermediate Similarity 0.7362 NPC475428
Intermediate Similarity 0.7349 NPC325252
Intermediate Similarity 0.7346 NPC473762
Intermediate Similarity 0.7345 NPC44773
Intermediate Similarity 0.7345 NPC215584
Intermediate Similarity 0.7326 NPC469811
Intermediate Similarity 0.7321 NPC312092
Intermediate Similarity 0.7317 NPC475450
Intermediate Similarity 0.7303 NPC225018
Intermediate Similarity 0.7283 NPC124005
Intermediate Similarity 0.7241 NPC33421
Intermediate Similarity 0.7232 NPC236711
Intermediate Similarity 0.7228 NPC471603
Intermediate Similarity 0.7222 NPC250361
Intermediate Similarity 0.7209 NPC470440
Intermediate Similarity 0.7169 NPC473930
Intermediate Similarity 0.7168 NPC129042
Intermediate Similarity 0.7167 NPC472587
Intermediate Similarity 0.7159 NPC325903
Intermediate Similarity 0.7152 NPC22079
Intermediate Similarity 0.7119 NPC38736
Intermediate Similarity 0.7118 NPC88097
Intermediate Similarity 0.7114 NPC116555
Intermediate Similarity 0.7104 NPC280548
Intermediate Similarity 0.7101 NPC125746
Intermediate Similarity 0.7081 NPC41174
Intermediate Similarity 0.7074 NPC307191
Intermediate Similarity 0.7072 NPC247987
Intermediate Similarity 0.7072 NPC90723
Intermediate Similarity 0.7072 NPC271734
Intermediate Similarity 0.7069 NPC478186
Intermediate Similarity 0.7063 NPC215519
Intermediate Similarity 0.7053 NPC476341
Intermediate Similarity 0.7052 NPC242556
Intermediate Similarity 0.7029 NPC470111
Intermediate Similarity 0.7029 NPC477134
Intermediate Similarity 0.7 NPC56765
Remote Similarity 0.6995 NPC49217
Remote Similarity 0.6994 NPC190296
Remote Similarity 0.6994 NPC122718
Remote Similarity 0.6989 NPC187951
Remote Similarity 0.6977 NPC59084
Remote Similarity 0.6977 NPC2949
Remote Similarity 0.6971 NPC143872
Remote Similarity 0.6961 NPC473320
Remote Similarity 0.6957 NPC278874
Remote Similarity 0.6941 NPC218268
Remote Similarity 0.6939 NPC195314
Remote Similarity 0.6936 NPC473868
Remote Similarity 0.6936 NPC63157
Remote Similarity 0.6935 NPC208060
Remote Similarity 0.6932 NPC21605
Remote Similarity 0.6927 NPC120070
Remote Similarity 0.6923 NPC16667
Remote Similarity 0.6919 NPC194411
Remote Similarity 0.6914 NPC314372
Remote Similarity 0.6911 NPC108011
Remote Similarity 0.6893 NPC282531
Remote Similarity 0.6893 NPC37548
Remote Similarity 0.6885 NPC317105
Remote Similarity 0.6882 NPC476688
Remote Similarity 0.6882 NPC476686
Remote Similarity 0.6882 NPC105758
Remote Similarity 0.6862 NPC151635
Remote Similarity 0.686 NPC282247
Remote Similarity 0.686 NPC169433
Remote Similarity 0.6851 NPC299594
Remote Similarity 0.6848 NPC274229
Remote Similarity 0.6842 NPC267811
Remote Similarity 0.6836 NPC471957
Remote Similarity 0.6825 NPC240088
Remote Similarity 0.6825 NPC473380
Remote Similarity 0.6818 NPC159856
Remote Similarity 0.6813 NPC148140
Remote Similarity 0.6813 NPC67056
Remote Similarity 0.6813 NPC318065
Remote Similarity 0.6813 NPC206819
Remote Similarity 0.6809 NPC37423
Remote Similarity 0.6809 NPC275305
Remote Similarity 0.6806 NPC477891
Remote Similarity 0.6806 NPC314394
Remote Similarity 0.6802 NPC84911
Remote Similarity 0.6791 NPC82331
Remote Similarity 0.6789 NPC265710
Remote Similarity 0.6776 NPC229173
Remote Similarity 0.6771 NPC48938
Remote Similarity 0.6771 NPC19679
Remote Similarity 0.677 NPC81561
Remote Similarity 0.676 NPC105818
Remote Similarity 0.676 NPC24678
Remote Similarity 0.6758 NPC76982
Remote Similarity 0.6758 NPC286427
Remote Similarity 0.6754 NPC16659
Remote Similarity 0.6744 NPC96102
Remote Similarity 0.6744 NPC261195
Remote Similarity 0.6744 NPC29886
Remote Similarity 0.674 NPC471458
Remote Similarity 0.674 NPC207726
Remote Similarity 0.674 NPC470507
Remote Similarity 0.6738 NPC97343
Remote Similarity 0.6737 NPC68354
Remote Similarity 0.6736 NPC21429
Remote Similarity 0.6728 NPC54102
Remote Similarity 0.6728 NPC162689
Remote Similarity 0.6724 NPC110126
Remote Similarity 0.6724 NPC73767
Remote Similarity 0.6721 NPC474880
Remote Similarity 0.6721 NPC92796
Remote Similarity 0.6721 NPC41257
Remote Similarity 0.6721 NPC135141
Remote Similarity 0.6721 NPC221786
Remote Similarity 0.6721 NPC475990
Remote Similarity 0.6719 NPC144114
Remote Similarity 0.6719 NPC191415
Remote Similarity 0.6718 NPC254762
Remote Similarity 0.6705 NPC105127
Remote Similarity 0.6704 NPC288445
Remote Similarity 0.6703 NPC21174
Remote Similarity 0.6703 NPC285469
Remote Similarity 0.6703 NPC271797
Remote Similarity 0.6703 NPC478184
Remote Similarity 0.6702 NPC176199
Remote Similarity 0.6702 NPC6982
Remote Similarity 0.6702 NPC215795
Remote Similarity 0.6686 NPC469783
Remote Similarity 0.6686 NPC469768
Remote Similarity 0.6686 NPC469784
Remote Similarity 0.6686 NPC469767
Remote Similarity 0.6686 NPC469761
Remote Similarity 0.6686 NPC469780
Remote Similarity 0.6686 NPC469779
Remote Similarity 0.6685 NPC469760
Remote Similarity 0.6685 NPC25008
Remote Similarity 0.6685 NPC73952
Remote Similarity 0.6685 NPC259644
Remote Similarity 0.6685 NPC469763
Remote Similarity 0.6685 NPC288838
Remote Similarity 0.6685 NPC469765
Remote Similarity 0.6685 NPC469786
Remote Similarity 0.6684 NPC474958
Remote Similarity 0.6684 NPC280852
Remote Similarity 0.6684 NPC317430
Remote Similarity 0.6667 NPC53947
Remote Similarity 0.6667 NPC472123
Remote Similarity 0.6667 NPC470508
Remote Similarity 0.6667 NPC141612
Remote Similarity 0.6667 NPC34508
Remote Similarity 0.6667 NPC17273
Remote Similarity 0.6667 NPC135601
Remote Similarity 0.6667 NPC88110
Remote Similarity 0.6667 NPC314557
Remote Similarity 0.6667 NPC62749
Remote Similarity 0.6651 NPC130570
Remote Similarity 0.6649 NPC224632
Remote Similarity 0.6649 NPC284678
Remote Similarity 0.6648 NPC212376
Remote Similarity 0.6648 NPC211572
Remote Similarity 0.6648 NPC70922
Remote Similarity 0.6648 NPC75540
Remote Similarity 0.6648 NPC80597
Remote Similarity 0.6648 NPC88121
Remote Similarity 0.6648 NPC469766
Remote Similarity 0.6632 NPC329688
Remote Similarity 0.6632 NPC189812
Remote Similarity 0.663 NPC293487
Remote Similarity 0.663 NPC6436
Remote Similarity 0.663 NPC470233
Remote Similarity 0.663 NPC216713
Remote Similarity 0.6629 NPC104483
Remote Similarity 0.6618 NPC71238
Remote Similarity 0.6613 NPC162799
Remote Similarity 0.6613 NPC478182
Remote Similarity 0.6612 NPC141353
Remote Similarity 0.6599 NPC246700
Remote Similarity 0.6598 NPC102755
Remote Similarity 0.6597 NPC288785
Remote Similarity 0.6597 NPC315715
Remote Similarity 0.6596 NPC154293

Drug Structure

External Identifiers

TTD   DNC004193
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5487281
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  213.09
ALogP  0.4033
MLogP  2.34
XLogP  2.603
HDA  3
HBD  2
Rotatable Bonds  3
TPSA  61.8
RO5 Violation  0