Drug Information

Drug ID:  NPD639
Drug Name:  ICA-69673
Molecular Formula:  C11H6ClF2N3O
Canonical SMILES:  Clc1ncc(cn1)N=C(c1ccc(c(c1)F)F)O
Standard InCHI:  InChI=1S/C11H6ClF2N3O/c12-11-15-4-7(5-16-11)17-10(18)6-1-2-8(13)9(14)3-6/h1-5H,(H,17,18)
Standard InCHIKey:  IIBSHMFXVWTQSJ-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD639

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 0.7844 NPC164664
Intermediate Similarity 0.744 NPC224632
Intermediate Similarity 0.743 NPC472289
Intermediate Similarity 0.7267 NPC278874
Intermediate Similarity 0.7212 NPC282531
Intermediate Similarity 0.7184 NPC476686
Intermediate Similarity 0.7184 NPC105758
Intermediate Similarity 0.7184 NPC476688
Intermediate Similarity 0.7143 NPC208060
Intermediate Similarity 0.7088 NPC254762
Intermediate Similarity 0.7077 NPC471603
Remote Similarity 0.6906 NPC144114
Remote Similarity 0.6906 NPC477891
Remote Similarity 0.6722 NPC317054
Remote Similarity 0.6705 NPC97367
Remote Similarity 0.6667 NPC212125
Remote Similarity 0.6667 NPC306397
Remote Similarity 0.6648 NPC124542
Remote Similarity 0.6648 NPC59779
Remote Similarity 0.6648 NPC471177
Remote Similarity 0.6647 NPC120070
Remote Similarity 0.6605 NPC324611
Remote Similarity 0.6605 NPC256893
Remote Similarity 0.6595 NPC48938
Remote Similarity 0.6573 NPC471178
Remote Similarity 0.6562 NPC471313
Remote Similarity 0.6562 NPC165370
Remote Similarity 0.6562 NPC471311
Remote Similarity 0.6535 NPC282247
Remote Similarity 0.6512 NPC288445
Remote Similarity 0.6508 NPC230805
Remote Similarity 0.6497 NPC25899
Remote Similarity 0.6497 NPC131718
Remote Similarity 0.649 NPC130570
Remote Similarity 0.6464 NPC473764
Remote Similarity 0.6464 NPC314940
Remote Similarity 0.6461 NPC48192
Remote Similarity 0.6446 NPC29702
Remote Similarity 0.6436 NPC242923
Remote Similarity 0.6413 NPC203754
Remote Similarity 0.6413 NPC150048
Remote Similarity 0.6407 NPC471312
Remote Similarity 0.6396 NPC54537
Remote Similarity 0.6377 NPC250178
Remote Similarity 0.6347 NPC328029
Remote Similarity 0.6343 NPC469975
Remote Similarity 0.6333 NPC102423
Remote Similarity 0.6321 NPC324149
Remote Similarity 0.6303 NPC471322
Remote Similarity 0.6257 NPC60553
Remote Similarity 0.625 NPC252590
Remote Similarity 0.6244 NPC107160
Remote Similarity 0.6243 NPC473057
Remote Similarity 0.6243 NPC162268
Remote Similarity 0.6242 NPC315320
Remote Similarity 0.6211 NPC284678
Remote Similarity 0.6211 NPC46358
Remote Similarity 0.6205 NPC329541
Remote Similarity 0.6201 NPC129721
Remote Similarity 0.6199 NPC171393
Remote Similarity 0.6199 NPC39092
Remote Similarity 0.6199 NPC295452
Remote Similarity 0.6185 NPC471323
Remote Similarity 0.6175 NPC98187
Remote Similarity 0.6175 NPC41717
Remote Similarity 0.6175 NPC49217
Remote Similarity 0.6168 NPC322488
Remote Similarity 0.6167 NPC300238
Remote Similarity 0.6162 NPC212213
Remote Similarity 0.6162 NPC474916
Remote Similarity 0.6162 NPC192315
Remote Similarity 0.6154 NPC476118
Remote Similarity 0.615 NPC469308
Remote Similarity 0.6146 NPC113369
Remote Similarity 0.6145 NPC476685
Remote Similarity 0.6145 NPC476689
Remote Similarity 0.6145 NPC476687
Remote Similarity 0.614 NPC156003
Remote Similarity 0.6136 NPC30540
Remote Similarity 0.6135 NPC151489
Remote Similarity 0.6133 NPC470204
Remote Similarity 0.6131 NPC476167
Remote Similarity 0.6129 NPC313791
Remote Similarity 0.6118 NPC114310
Remote Similarity 0.6111 NPC116622
Remote Similarity 0.6111 NPC212742
Remote Similarity 0.6108 NPC101165
Remote Similarity 0.6101 NPC143603
Remote Similarity 0.6101 NPC91958
Remote Similarity 0.6099 NPC478185
Remote Similarity 0.6099 NPC470203
Remote Similarity 0.6099 NPC225018
Remote Similarity 0.6083 NPC160666
Remote Similarity 0.608 NPC470111
Remote Similarity 0.608 NPC114209
Remote Similarity 0.6066 NPC308906
Remote Similarity 0.6061 NPC242209
Remote Similarity 0.6059 NPC475070
Remote Similarity 0.6057 NPC159856
Remote Similarity 0.6048 NPC282398
Remote Similarity 0.6042 NPC207851
Remote Similarity 0.6042 NPC284559
Remote Similarity 0.604 NPC57398
Remote Similarity 0.604 NPC211813
Remote Similarity 0.6039 NPC54981
Remote Similarity 0.6034 NPC25008
Remote Similarity 0.6034 NPC469786
Remote Similarity 0.6034 NPC259644
Remote Similarity 0.6034 NPC469763
Remote Similarity 0.6034 NPC469760
Remote Similarity 0.6034 NPC469765
Remote Similarity 0.6034 NPC73952
Remote Similarity 0.6032 NPC184964
Remote Similarity 0.6021 NPC161887
Remote Similarity 0.6021 NPC219963
Remote Similarity 0.6021 NPC266551
Remote Similarity 0.601 NPC200836
Remote Similarity 0.601 NPC53144
Remote Similarity 0.6 NPC147983
Remote Similarity 0.6 NPC75540
Remote Similarity 0.6 NPC239954
Remote Similarity 0.6 NPC80597
Remote Similarity 0.6 NPC211572
Remote Similarity 0.6 NPC177996
Remote Similarity 0.6 NPC62995
Remote Similarity 0.6 NPC212376
Remote Similarity 0.6 NPC70922
Remote Similarity 0.599 NPC220765
Remote Similarity 0.5989 NPC230869
Remote Similarity 0.5989 NPC158129
Remote Similarity 0.5989 NPC121658
Remote Similarity 0.5989 NPC14651
Remote Similarity 0.5988 NPC182570
Remote Similarity 0.5988 NPC265605
Remote Similarity 0.5988 NPC48564
Remote Similarity 0.598 NPC470500
Remote Similarity 0.598 NPC470505
Remote Similarity 0.5972 NPC103687
Remote Similarity 0.5972 NPC132631
Remote Similarity 0.5971 NPC116555
Remote Similarity 0.5969 NPC24864
Remote Similarity 0.5967 NPC469785
Remote Similarity 0.5967 NPC141353
Remote Similarity 0.5966 NPC167400
Remote Similarity 0.596 NPC198673
Remote Similarity 0.5959 NPC204717
Remote Similarity 0.5959 NPC285923
Remote Similarity 0.5956 NPC122141
Remote Similarity 0.5956 NPC279918
Remote Similarity 0.5947 NPC96890
Remote Similarity 0.5939 NPC146373
Remote Similarity 0.5939 NPC245244
Remote Similarity 0.5939 NPC166424
Remote Similarity 0.5936 NPC476518
Remote Similarity 0.5934 NPC469762
Remote Similarity 0.5932 NPC63545
Remote Similarity 0.593 NPC280638
Remote Similarity 0.5928 NPC226662
Remote Similarity 0.5928 NPC314002
Remote Similarity 0.5924 NPC177404
Remote Similarity 0.5924 NPC282231
Remote Similarity 0.5922 NPC105818
Remote Similarity 0.5922 NPC24678
Remote Similarity 0.592 NPC265576
Remote Similarity 0.5915 NPC290094
Remote Similarity 0.5914 NPC108469
Remote Similarity 0.5912 NPC84268
Remote Similarity 0.5902 NPC293487
Remote Similarity 0.5899 NPC201380
Remote Similarity 0.5899 NPC179787
Remote Similarity 0.5899 NPC469811
Remote Similarity 0.5897 NPC62749
Remote Similarity 0.5897 NPC27802
Remote Similarity 0.5897 NPC171171
Remote Similarity 0.5894 NPC71238
Remote Similarity 0.5892 NPC478184
Remote Similarity 0.5892 NPC311276
Remote Similarity 0.5889 NPC472834
Remote Similarity 0.5882 NPC184437
Remote Similarity 0.588 NPC63109
Remote Similarity 0.5879 NPC27740
Remote Similarity 0.5879 NPC476322
Remote Similarity 0.5876 NPC86288
Remote Similarity 0.5876 NPC314372
Remote Similarity 0.5874 NPC476124
Remote Similarity 0.5874 NPC477113
Remote Similarity 0.5874 NPC476121
Remote Similarity 0.5873 NPC111624
Remote Similarity 0.5872 NPC323244
Remote Similarity 0.5871 NPC267928
Remote Similarity 0.5867 NPC46580
Remote Similarity 0.5866 NPC321911
Remote Similarity 0.5864 NPC219848
Remote Similarity 0.5864 NPC21461
Remote Similarity 0.5862 NPC32002
Remote Similarity 0.5862 NPC315348
Remote Similarity 0.5855 NPC150447
Remote Similarity 0.5855 NPC74619
Remote Similarity 0.5852 NPC190296
Remote Similarity 0.5852 NPC42483

Drug Structure

External Identifiers

TTD   DIB005599
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  269.02
ALogP  1.1774
MLogP  1.9
XLogP  2.849
HDA  4
HBD  1
Rotatable Bonds  6
TPSA  58.37
RO5 Violation  0