Drug Information

Drug ID:  NPD724
Drug Name:  Benznidazole
Molecular Formula:  C12H12N4O3
Canonical SMILES:  OC(=NCc1ccccc1)Cn1ccnc1N(=O)=O
Standard InCHI:  InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)
Standard InCHIKey:  CULUWZNBISUWAS-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD724

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 0.7548 NPC469975
Intermediate Similarity 0.7308 NPC282531
Intermediate Similarity 0.7289 NPC317054
Remote Similarity 0.6491 NPC49217
Remote Similarity 0.6412 NPC225018
Remote Similarity 0.6392 NPC54981
Remote Similarity 0.6391 NPC300238
Remote Similarity 0.6322 NPC32534
Remote Similarity 0.6308 NPC242923
Remote Similarity 0.6303 NPC114209
Remote Similarity 0.6303 NPC470111
Remote Similarity 0.6284 NPC472289
Remote Similarity 0.6257 NPC470204
Remote Similarity 0.6242 NPC471322
Remote Similarity 0.6237 NPC71238
Remote Similarity 0.6225 NPC48564
Remote Similarity 0.6225 NPC182570
Remote Similarity 0.6225 NPC265605
Remote Similarity 0.6221 NPC470203
Remote Similarity 0.6213 NPC120070
Remote Similarity 0.6159 NPC42483
Remote Similarity 0.6144 NPC290094
Remote Similarity 0.614 NPC236711
Remote Similarity 0.612 NPC476341
Remote Similarity 0.6111 NPC265710
Remote Similarity 0.6105 NPC293487
Remote Similarity 0.6094 NPC54537
Remote Similarity 0.6089 NPC308906
Remote Similarity 0.608 NPC282247
Remote Similarity 0.6077 NPC16659
Remote Similarity 0.6069 NPC122141
Remote Similarity 0.6067 NPC240136
Remote Similarity 0.6067 NPC297486
Remote Similarity 0.6067 NPC471402
Remote Similarity 0.6066 NPC108011
Remote Similarity 0.6061 NPC190296
Remote Similarity 0.6056 NPC240088
Remote Similarity 0.6056 NPC473380
Remote Similarity 0.6038 NPC256893
Remote Similarity 0.6038 NPC324611
Remote Similarity 0.6034 NPC469938
Remote Similarity 0.6026 NPC202957
Remote Similarity 0.6026 NPC169625
Remote Similarity 0.6026 NPC91958
Remote Similarity 0.6 NPC476322
Remote Similarity 0.6 NPC478184
Remote Similarity 0.6 NPC478182
Remote Similarity 0.6 NPC52764
Remote Similarity 0.6 NPC27740
Remote Similarity 0.599 NPC238945
Remote Similarity 0.599 NPC116555
Remote Similarity 0.5988 NPC216159
Remote Similarity 0.5988 NPC314372
Remote Similarity 0.5988 NPC159856
Remote Similarity 0.5987 NPC471311
Remote Similarity 0.5987 NPC471313
Remote Similarity 0.5966 NPC41333
Remote Similarity 0.5952 NPC143872
Remote Similarity 0.5952 NPC63545
Remote Similarity 0.5951 NPC150259
Remote Similarity 0.5951 NPC65408
Remote Similarity 0.595 NPC471603
Remote Similarity 0.5949 NPC89490
Remote Similarity 0.5943 NPC478185
Remote Similarity 0.5938 NPC101165
Remote Similarity 0.5934 NPC12649
Remote Similarity 0.5932 NPC478183
Remote Similarity 0.5932 NPC56233
Remote Similarity 0.593 NPC113369
Remote Similarity 0.5928 NPC469308
Remote Similarity 0.5924 NPC471609
Remote Similarity 0.5921 NPC143603
Remote Similarity 0.5918 NPC27802
Remote Similarity 0.5917 NPC469811
Remote Similarity 0.5917 NPC201380
Remote Similarity 0.5917 NPC179787
Remote Similarity 0.5912 NPC475105
Remote Similarity 0.5912 NPC475090
Remote Similarity 0.5912 NPC329896
Remote Similarity 0.5909 NPC162268
Remote Similarity 0.5905 NPC69843
Remote Similarity 0.5902 NPC24864
Remote Similarity 0.5893 NPC285731
Remote Similarity 0.5882 NPC321911
Remote Similarity 0.5871 NPC328683
Remote Similarity 0.5871 NPC283130
Remote Similarity 0.5866 NPC91895
Remote Similarity 0.5866 NPC164664
Remote Similarity 0.5862 NPC129721
Remote Similarity 0.5848 NPC105818
Remote Similarity 0.5848 NPC24678
Remote Similarity 0.5838 NPC476219
Remote Similarity 0.5838 NPC476297
Remote Similarity 0.5833 NPC12100
Remote Similarity 0.5833 NPC89562
Remote Similarity 0.5829 NPC477591
Remote Similarity 0.5828 NPC84268
Remote Similarity 0.5824 NPC471957
Remote Similarity 0.5818 NPC8590
Remote Similarity 0.5816 NPC332382
Remote Similarity 0.5813 NPC476131
Remote Similarity 0.5801 NPC313730
Remote Similarity 0.5795 NPC279918
Remote Similarity 0.5793 NPC96102
Remote Similarity 0.5784 NPC307191
Remote Similarity 0.5783 NPC110126
Remote Similarity 0.5783 NPC73767
Remote Similarity 0.578 NPC469786
Remote Similarity 0.578 NPC469763
Remote Similarity 0.578 NPC25008
Remote Similarity 0.578 NPC469760
Remote Similarity 0.578 NPC259644
Remote Similarity 0.578 NPC469765
Remote Similarity 0.578 NPC73952
Remote Similarity 0.578 NPC325903
Remote Similarity 0.5777 NPC250178
Remote Similarity 0.5776 NPC315320
Remote Similarity 0.5776 NPC69914
Remote Similarity 0.5771 NPC469762
Remote Similarity 0.5771 NPC212742
Remote Similarity 0.5763 NPC282231
Remote Similarity 0.5761 NPC11126
Remote Similarity 0.5758 NPC84911
Remote Similarity 0.5758 NPC105127
Remote Similarity 0.5756 NPC40070
Remote Similarity 0.5756 NPC267811
Remote Similarity 0.5754 NPC34300
Remote Similarity 0.5754 NPC160105
Remote Similarity 0.5753 NPC48938
Remote Similarity 0.5747 NPC75540
Remote Similarity 0.5747 NPC212376
Remote Similarity 0.5747 NPC70922
Remote Similarity 0.5747 NPC80597
Remote Similarity 0.5747 NPC211572
Remote Similarity 0.5741 NPC82295
Remote Similarity 0.5735 NPC323244
Remote Similarity 0.5735 NPC107160
Remote Similarity 0.5732 NPC46358
Remote Similarity 0.5731 NPC477974
Remote Similarity 0.5729 NPC475288
Remote Similarity 0.5723 NPC216713
Remote Similarity 0.5714 NPC76540
Remote Similarity 0.5714 NPC469785
Remote Similarity 0.5714 NPC164802
Remote Similarity 0.5714 NPC51054
Remote Similarity 0.5708 NPC156003
Remote Similarity 0.5707 NPC147983
Remote Similarity 0.5707 NPC473763
Remote Similarity 0.5707 NPC117244
Remote Similarity 0.5707 NPC177996
Remote Similarity 0.5706 NPC204141
Remote Similarity 0.5699 NPC280638
Remote Similarity 0.5697 NPC29886
Remote Similarity 0.5697 NPC29702
Remote Similarity 0.5697 NPC261195
Remote Similarity 0.5687 NPC212125
Remote Similarity 0.5682 NPC124276
Remote Similarity 0.5679 NPC282398
Remote Similarity 0.5678 NPC473376
Remote Similarity 0.5677 NPC477166
Remote Similarity 0.5677 NPC304187
Remote Similarity 0.5677 NPC477167
Remote Similarity 0.5677 NPC473342
Remote Similarity 0.5669 NPC329825
Remote Similarity 0.5667 NPC49954
Remote Similarity 0.5667 NPC54988
Remote Similarity 0.5667 NPC474561
Remote Similarity 0.5663 NPC125746
Remote Similarity 0.5663 NPC471312
Remote Similarity 0.5661 NPC94752
Remote Similarity 0.566 NPC166424
Remote Similarity 0.566 NPC245244
Remote Similarity 0.566 NPC146373
Remote Similarity 0.5655 NPC469779
Remote Similarity 0.5655 NPC279081
Remote Similarity 0.5655 NPC469761
Remote Similarity 0.5655 NPC469783
Remote Similarity 0.5655 NPC469780
Remote Similarity 0.5655 NPC469767
Remote Similarity 0.5655 NPC469784
Remote Similarity 0.5655 NPC469768
Remote Similarity 0.565 NPC92796
Remote Similarity 0.565 NPC135141
Remote Similarity 0.5648 NPC474180
Remote Similarity 0.5648 NPC188821
Remote Similarity 0.5645 NPC314491
Remote Similarity 0.5642 NPC311276
Remote Similarity 0.5638 NPC228835
Remote Similarity 0.5635 NPC63751
Remote Similarity 0.5632 NPC472260
Remote Similarity 0.5629 NPC235843
Remote Similarity 0.5628 NPC328924
Remote Similarity 0.5628 NPC314603
Remote Similarity 0.5625 NPC115049
Remote Similarity 0.5621 NPC469766
Remote Similarity 0.5618 NPC131718
Remote Similarity 0.5616 NPC471614
Remote Similarity 0.5612 NPC212213
Remote Similarity 0.5612 NPC239954
Remote Similarity 0.5611 NPC477796

Drug Structure

External Identifiers

TTD   DIB005313
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  260.09
ALogP  0.1773
MLogP  2.01
XLogP  3.007
HDA  4
HBD  1
Rotatable Bonds  7
TPSA  93.55
RO5 Violation  0