Drug Information

Drug ID:  NPD544
Drug Name:  
Molecular Formula:  C11H15N5
Canonical SMILES:  CC(Cn1nnnc1c1cccc(c1)N)C
Standard InCHI:  InChI=1S/C11H15N5/c1-8(2)7-16-11(13-14-15-16)9-4-3-5-10(12)6-9/h3-6,8H,7,12H2,1-2H3
Standard InCHIKey:  JQVJRHOCQXWSKL-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD544

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 0.7086 NPC125746
Intermediate Similarity 0.7066 NPC317054
Intermediate Similarity 0.7006 NPC114209
Remote Similarity 0.6987 NPC204141
Remote Similarity 0.6986 NPC75999
Remote Similarity 0.6871 NPC300238
Remote Similarity 0.6835 NPC143872
Remote Similarity 0.6828 NPC41174
Remote Similarity 0.68 NPC282398
Remote Similarity 0.68 NPC22079
Remote Similarity 0.6797 NPC216159
Remote Similarity 0.6753 NPC84911
Remote Similarity 0.6738 NPC288232
Remote Similarity 0.6732 NPC198988
Remote Similarity 0.6715 NPC164802
Remote Similarity 0.6714 NPC314141
Remote Similarity 0.6688 NPC325252
Remote Similarity 0.6688 NPC29886
Remote Similarity 0.6688 NPC96102
Remote Similarity 0.6688 NPC261195
Remote Similarity 0.6667 NPC110126
Remote Similarity 0.6667 NPC73767
Remote Similarity 0.6667 NPC49217
Remote Similarity 0.6645 NPC105127
Remote Similarity 0.6645 NPC82295
Remote Similarity 0.6627 NPC470204
Remote Similarity 0.6624 NPC469761
Remote Similarity 0.6624 NPC469779
Remote Similarity 0.6624 NPC469780
Remote Similarity 0.6624 NPC469767
Remote Similarity 0.6624 NPC469783
Remote Similarity 0.6624 NPC469784
Remote Similarity 0.6624 NPC469768
Remote Similarity 0.6624 NPC59084
Remote Similarity 0.6622 NPC27740
Remote Similarity 0.6587 NPC470203
Remote Similarity 0.6582 NPC469766
Remote Similarity 0.6582 NPC473868
Remote Similarity 0.6582 NPC63157
Remote Similarity 0.6581 NPC218268
Remote Similarity 0.6579 NPC475428
Remote Similarity 0.6541 NPC190296
Remote Similarity 0.6533 NPC250361
Remote Similarity 0.6531 NPC265605
Remote Similarity 0.6531 NPC48564
Remote Similarity 0.6531 NPC182570
Remote Similarity 0.6524 NPC232798
Remote Similarity 0.6519 NPC279081
Remote Similarity 0.6519 NPC2949
Remote Similarity 0.6513 NPC473587
Remote Similarity 0.6503 NPC33421
Remote Similarity 0.6485 NPC476297
Remote Similarity 0.6485 NPC476219
Remote Similarity 0.646 NPC314372
Remote Similarity 0.6456 NPC88097
Remote Similarity 0.645 NPC247987
Remote Similarity 0.6447 NPC473762
Remote Similarity 0.6433 NPC150259
Remote Similarity 0.6429 NPC179365
Remote Similarity 0.6429 NPC122141
Remote Similarity 0.6429 NPC101165
Remote Similarity 0.6429 NPC475450
Remote Similarity 0.6415 NPC115611
Remote Similarity 0.6415 NPC230002
Remote Similarity 0.6414 NPC148140
Remote Similarity 0.6407 NPC286427
Remote Similarity 0.6402 NPC53947
Remote Similarity 0.6386 NPC120070
Remote Similarity 0.638 NPC471957
Remote Similarity 0.638 NPC179787
Remote Similarity 0.638 NPC21605
Remote Similarity 0.638 NPC201380
Remote Similarity 0.637 NPC81561
Remote Similarity 0.6369 NPC318065
Remote Similarity 0.6369 NPC56765
Remote Similarity 0.6369 NPC41257
Remote Similarity 0.6369 NPC206819
Remote Similarity 0.6364 NPC470233
Remote Similarity 0.6364 NPC265710
Remote Similarity 0.6358 NPC159856
Remote Similarity 0.6358 NPC470440
Remote Similarity 0.6352 NPC104483
Remote Similarity 0.6345 NPC84268
Remote Similarity 0.6341 NPC321911
Remote Similarity 0.6333 NPC46358
Remote Similarity 0.6328 NPC16659
Remote Similarity 0.6327 NPC91958
Remote Similarity 0.6323 NPC471322
Remote Similarity 0.6319 NPC63545
Remote Similarity 0.6319 NPC288838
Remote Similarity 0.6316 NPC280864
Remote Similarity 0.6316 NPC17751
Remote Similarity 0.6307 NPC473380
Remote Similarity 0.6307 NPC240088
Remote Similarity 0.6303 NPC105818
Remote Similarity 0.6303 NPC24678
Remote Similarity 0.6301 NPC313449
Remote Similarity 0.6294 NPC225018
Remote Similarity 0.6291 NPC52764
Remote Similarity 0.6282 NPC473930
Remote Similarity 0.628 NPC477134
Remote Similarity 0.628 NPC469811
Remote Similarity 0.6276 NPC317031
Remote Similarity 0.6265 NPC470823
Remote Similarity 0.6257 NPC90723
Remote Similarity 0.625 NPC146373
Remote Similarity 0.625 NPC187036
Remote Similarity 0.625 NPC166424
Remote Similarity 0.625 NPC296163
Remote Similarity 0.625 NPC312092
Remote Similarity 0.625 NPC245244
Remote Similarity 0.6242 NPC2272
Remote Similarity 0.6242 NPC215519
Remote Similarity 0.6241 NPC302790
Remote Similarity 0.6235 NPC215584
Remote Similarity 0.6235 NPC44773
Remote Similarity 0.6235 NPC42483
Remote Similarity 0.6235 NPC20144
Remote Similarity 0.6228 NPC469760
Remote Similarity 0.6228 NPC141926
Remote Similarity 0.6228 NPC25008
Remote Similarity 0.6228 NPC259644
Remote Similarity 0.6228 NPC469763
Remote Similarity 0.6228 NPC200214
Remote Similarity 0.6228 NPC73952
Remote Similarity 0.6228 NPC469765
Remote Similarity 0.6228 NPC469786
Remote Similarity 0.6224 NPC27802
Remote Similarity 0.6216 NPC162689
Remote Similarity 0.6216 NPC143603
Remote Similarity 0.6216 NPC54102
Remote Similarity 0.6194 NPC475105
Remote Similarity 0.6194 NPC475090
Remote Similarity 0.6194 NPC329896
Remote Similarity 0.619 NPC212376
Remote Similarity 0.619 NPC476566
Remote Similarity 0.619 NPC70922
Remote Similarity 0.619 NPC192209
Remote Similarity 0.619 NPC80597
Remote Similarity 0.619 NPC75540
Remote Similarity 0.619 NPC34844
Remote Similarity 0.619 NPC211572
Remote Similarity 0.6182 NPC470111
Remote Similarity 0.6176 NPC474880
Remote Similarity 0.6176 NPC221786
Remote Similarity 0.6176 NPC475990
Remote Similarity 0.6173 NPC476454
Remote Similarity 0.6168 NPC469975
Remote Similarity 0.6168 NPC216713
Remote Similarity 0.6167 NPC471609
Remote Similarity 0.6159 NPC285731
Remote Similarity 0.6158 NPC469308
Remote Similarity 0.6154 NPC476687
Remote Similarity 0.6154 NPC476689
Remote Similarity 0.6154 NPC51054
Remote Similarity 0.6154 NPC476685
Remote Similarity 0.6145 NPC37548
Remote Similarity 0.6145 NPC282531
Remote Similarity 0.614 NPC229173
Remote Similarity 0.6131 NPC325903
Remote Similarity 0.6129 NPC89490
Remote Similarity 0.6125 NPC314102
Remote Similarity 0.6125 NPC251722
Remote Similarity 0.6121 NPC316069
Remote Similarity 0.6118 NPC216643
Remote Similarity 0.6118 NPC236711
Remote Similarity 0.6115 NPC474430
Remote Similarity 0.6114 NPC194411
Remote Similarity 0.6111 NPC307191
Remote Similarity 0.6111 NPC238499
Remote Similarity 0.6111 NPC284635
Remote Similarity 0.6108 NPC148592
Remote Similarity 0.6104 NPC145754
Remote Similarity 0.6102 NPC471579
Remote Similarity 0.6098 NPC242556
Remote Similarity 0.6092 NPC160105
Remote Similarity 0.6087 NPC169433
Remote Similarity 0.608 NPC476688
Remote Similarity 0.608 NPC105758
Remote Similarity 0.608 NPC476686
Remote Similarity 0.6078 NPC122718
Remote Similarity 0.6059 NPC469785
Remote Similarity 0.6057 NPC278874
Remote Similarity 0.6053 NPC283130
Remote Similarity 0.6053 NPC328683
Remote Similarity 0.6049 NPC2823
Remote Similarity 0.6044 NPC108011
Remote Similarity 0.6043 NPC291610
Remote Similarity 0.604 NPC240136
Remote Similarity 0.604 NPC297486
Remote Similarity 0.604 NPC471402
Remote Similarity 0.6023 NPC469762
Remote Similarity 0.6014 NPC76540
Remote Similarity 0.6013 NPC290094
Remote Similarity 0.6012 NPC282231
Remote Similarity 0.6012 NPC40070
Remote Similarity 0.6011 NPC37423
Remote Similarity 0.6011 NPC280297
Remote Similarity 0.6011 NPC275305
Remote Similarity 0.6 NPC474561

Drug Structure

External Identifiers

TTD   DIB012165
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3031869
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  217.13
ALogP  -0.1522
MLogP  2.12
XLogP  2.162
HDA  5
HBD  1
Rotatable Bonds  6
TPSA  69.62
RO5 Violation  0