Drug Information

Drug ID:  NPD418
Drug Name:  Nitrefazole
Molecular Formula:  C10H8N4O4
Canonical SMILES:  O=N(=O)c1ccc(cc1)n1cc(nc1C)N(=O)=O
Standard InCHI:  InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3
Standard InCHIKey:  NMTBSNPBIGRZBL-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD418

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 0.8095 NPC317054
Intermediate Similarity 0.7468 NPC216159
Intermediate Similarity 0.7118 NPC120070
Intermediate Similarity 0.7091 NPC42483
Remote Similarity 0.6936 NPC236711
Remote Similarity 0.6923 NPC114209
Remote Similarity 0.6923 NPC470111
Remote Similarity 0.6914 NPC225018
Remote Similarity 0.6897 NPC300238
Remote Similarity 0.6816 NPC32534
Remote Similarity 0.6761 NPC470204
Remote Similarity 0.6732 NPC84268
Remote Similarity 0.6723 NPC470203
Remote Similarity 0.6718 NPC469308
Remote Similarity 0.6687 NPC75999
Remote Similarity 0.6686 NPC282531
Remote Similarity 0.6629 NPC253687
Remote Similarity 0.6587 NPC150259
Remote Similarity 0.6573 NPC122141
Remote Similarity 0.6543 NPC108011
Remote Similarity 0.6533 NPC231655
Remote Similarity 0.6532 NPC201380
Remote Similarity 0.6532 NPC179787
Remote Similarity 0.6519 NPC49217
Remote Similarity 0.6514 NPC469975
Remote Similarity 0.6512 NPC285731
Remote Similarity 0.6505 NPC265710
Remote Similarity 0.6494 NPC321911
Remote Similarity 0.6474 NPC143872
Remote Similarity 0.6474 NPC63545
Remote Similarity 0.6471 NPC16659
Remote Similarity 0.6452 NPC473380
Remote Similarity 0.6452 NPC240088
Remote Similarity 0.6441 NPC476297
Remote Similarity 0.6441 NPC476219
Remote Similarity 0.6437 NPC469811
Remote Similarity 0.6433 NPC197068
Remote Similarity 0.6425 NPC293487
Remote Similarity 0.6425 NPC477591
Remote Similarity 0.6412 NPC73767
Remote Similarity 0.6412 NPC110126
Remote Similarity 0.6409 NPC478182
Remote Similarity 0.6406 NPC472289
Remote Similarity 0.6402 NPC471609
Remote Similarity 0.6391 NPC84911
Remote Similarity 0.6375 NPC48564
Remote Similarity 0.6375 NPC265605
Remote Similarity 0.6375 NPC182570
Remote Similarity 0.6364 NPC40070
Remote Similarity 0.6346 NPC143156
Remote Similarity 0.6331 NPC261195
Remote Similarity 0.6331 NPC96102
Remote Similarity 0.6331 NPC29886
Remote Similarity 0.6319 NPC478184
Remote Similarity 0.6313 NPC51054
Remote Similarity 0.6311 NPC471603
Remote Similarity 0.631 NPC315715
Remote Similarity 0.6301 NPC190296
Remote Similarity 0.6296 NPC46358
Remote Similarity 0.6294 NPC105127
Remote Similarity 0.6292 NPC325903
Remote Similarity 0.629 NPC314557
Remote Similarity 0.6287 NPC82295
Remote Similarity 0.628 NPC135488
Remote Similarity 0.6279 NPC469784
Remote Similarity 0.6279 NPC469783
Remote Similarity 0.6279 NPC469768
Remote Similarity 0.6279 NPC469779
Remote Similarity 0.6279 NPC469767
Remote Similarity 0.6279 NPC469761
Remote Similarity 0.6279 NPC469780
Remote Similarity 0.6275 NPC116555
Remote Similarity 0.627 NPC91895
Remote Similarity 0.6264 NPC478185
Remote Similarity 0.6263 NPC307191
Remote Similarity 0.625 NPC478183
Remote Similarity 0.625 NPC476341
Remote Similarity 0.625 NPC56233
Remote Similarity 0.6243 NPC469766
Remote Similarity 0.6229 NPC204141
Remote Similarity 0.6229 NPC314372
Remote Similarity 0.6211 NPC40530
Remote Similarity 0.6211 NPC314281
Remote Similarity 0.6202 NPC282247
Remote Similarity 0.6201 NPC138842
Remote Similarity 0.6199 NPC314102
Remote Similarity 0.6199 NPC251722
Remote Similarity 0.6199 NPC125746
Remote Similarity 0.6196 NPC290094
Remote Similarity 0.619 NPC267811
Remote Similarity 0.6185 NPC279081
Remote Similarity 0.617 NPC469938
Remote Similarity 0.6158 NPC471957
Remote Similarity 0.6158 NPC12649
Remote Similarity 0.6157 NPC107160
Remote Similarity 0.6149 NPC11863
Remote Similarity 0.6136 NPC159856
Remote Similarity 0.6135 NPC56856
Remote Similarity 0.6133 NPC83987
Remote Similarity 0.6114 NPC20144
Remote Similarity 0.6111 NPC200214
Remote Similarity 0.6106 NPC242923
Remote Similarity 0.6106 NPC54981
Remote Similarity 0.6105 NPC472288
Remote Similarity 0.6099 NPC124276
Remote Similarity 0.6095 NPC471322
Remote Similarity 0.6092 NPC230002
Remote Similarity 0.609 NPC27802
Remote Similarity 0.6089 NPC24678
Remote Similarity 0.6089 NPC105818
Remote Similarity 0.6087 NPC242116
Remote Similarity 0.6087 NPC48192
Remote Similarity 0.6084 NPC202957
Remote Similarity 0.6084 NPC169625
Remote Similarity 0.6082 NPC198988
Remote Similarity 0.6064 NPC82331
Remote Similarity 0.6061 NPC27740
Remote Similarity 0.6056 NPC472260
Remote Similarity 0.6056 NPC470233
Remote Similarity 0.6054 NPC317105
Remote Similarity 0.6053 NPC280852
Remote Similarity 0.6042 NPC24864
Remote Similarity 0.6034 NPC104483
Remote Similarity 0.6033 NPC25899
Remote Similarity 0.603 NPC188821
Remote Similarity 0.603 NPC474180
Remote Similarity 0.6027 NPC69843
Remote Similarity 0.6025 NPC240136
Remote Similarity 0.6025 NPC471402
Remote Similarity 0.6025 NPC297486
Remote Similarity 0.6022 NPC469763
Remote Similarity 0.6022 NPC73952
Remote Similarity 0.6022 NPC41333
Remote Similarity 0.6022 NPC280864
Remote Similarity 0.6022 NPC469786
Remote Similarity 0.6022 NPC259644
Remote Similarity 0.6022 NPC17751
Remote Similarity 0.6022 NPC469765
Remote Similarity 0.6022 NPC469760
Remote Similarity 0.6022 NPC25008
Remote Similarity 0.6022 NPC274229
Remote Similarity 0.6012 NPC89490
Remote Similarity 0.6011 NPC288838
Remote Similarity 0.6011 NPC129721
Remote Similarity 0.6011 NPC476518
Remote Similarity 0.6 NPC115611
Remote Similarity 0.6 NPC256893
Remote Similarity 0.6 NPC76540
Remote Similarity 0.6 NPC53947
Remote Similarity 0.6 NPC101165
Remote Similarity 0.5989 NPC212376
Remote Similarity 0.5989 NPC80597
Remote Similarity 0.5989 NPC160105
Remote Similarity 0.5989 NPC70922
Remote Similarity 0.5989 NPC75540
Remote Similarity 0.5989 NPC34300
Remote Similarity 0.5989 NPC34844
Remote Similarity 0.5989 NPC211572
Remote Similarity 0.5988 NPC91958
Remote Similarity 0.5979 NPC121658
Remote Similarity 0.5979 NPC54214
Remote Similarity 0.5979 NPC14651
Remote Similarity 0.5979 NPC89562
Remote Similarity 0.5976 NPC329896
Remote Similarity 0.5976 NPC475105
Remote Similarity 0.5976 NPC71236
Remote Similarity 0.5976 NPC475090
Remote Similarity 0.5967 NPC216713
Remote Similarity 0.5967 NPC470823
Remote Similarity 0.5966 NPC277157
Remote Similarity 0.5964 NPC476322
Remote Similarity 0.5962 NPC71238
Remote Similarity 0.5956 NPC115049
Remote Similarity 0.5955 NPC469525
Remote Similarity 0.5954 NPC325252
Remote Similarity 0.5943 NPC32002
Remote Similarity 0.5943 NPC315348
Remote Similarity 0.5943 NPC316811
Remote Similarity 0.5941 NPC282398
Remote Similarity 0.5936 NPC2165
Remote Similarity 0.5936 NPC195507
Remote Similarity 0.5934 NPC281094
Remote Similarity 0.5934 NPC141926
Remote Similarity 0.5932 NPC476408
Remote Similarity 0.593 NPC117244
Remote Similarity 0.593 NPC473763
Remote Similarity 0.5928 NPC21461
Remote Similarity 0.5928 NPC47596
Remote Similarity 0.5926 NPC164664
Remote Similarity 0.5926 NPC97343
Remote Similarity 0.5924 NPC469762
Remote Similarity 0.5922 NPC478186
Remote Similarity 0.592 NPC65408
Remote Similarity 0.5916 NPC469529
Remote Similarity 0.5916 NPC471579
Remote Similarity 0.5914 NPC282231
Remote Similarity 0.5911 NPC474389
Remote Similarity 0.5909 NPC238499
Remote Similarity 0.5907 NPC308906
Remote Similarity 0.5904 NPC114637

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  248.05
ALogP  1.3847
MLogP  1.68
XLogP  2.945
HDA  2
HBD  0
Rotatable Bonds  6
TPSA  103.58
RO5 Violation  0