Drug Information

Drug ID:  NPD2135
Drug Name:  
Molecular Formula:  C16H20N6O
Canonical SMILES:  N#CCC(=O)N1CCC(C(C1)N(c1ncnc2c1cc[nH]2)C)C
Standard InCHI:  InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)
Standard InCHIKey:  UJLAWZDWDVHWOW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2135

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 0.7362 NPC197068
Remote Similarity 0.6722 NPC168702
Remote Similarity 0.6722 NPC125659
Remote Similarity 0.663 NPC317054
Remote Similarity 0.6578 NPC16659
Remote Similarity 0.6524 NPC265710
Remote Similarity 0.6471 NPC240088
Remote Similarity 0.6471 NPC473380
Remote Similarity 0.6429 NPC62151
Remote Similarity 0.6393 NPC33382
Remote Similarity 0.6374 NPC470203
Remote Similarity 0.6369 NPC314646
Remote Similarity 0.6319 NPC470204
Remote Similarity 0.6318 NPC469308
Remote Similarity 0.6293 NPC116555
Remote Similarity 0.6286 NPC267811
Remote Similarity 0.6267 NPC69843
Remote Similarity 0.6266 NPC68938
Remote Similarity 0.625 NPC327941
Remote Similarity 0.6237 NPC476527
Remote Similarity 0.6202 NPC54981
Remote Similarity 0.6188 NPC120070
Remote Similarity 0.6154 NPC94752
Remote Similarity 0.6146 NPC314281
Remote Similarity 0.6146 NPC473376
Remote Similarity 0.6146 NPC40530
Remote Similarity 0.6145 NPC282531
Remote Similarity 0.6134 NPC228835
Remote Similarity 0.6131 NPC57279
Remote Similarity 0.6127 NPC65408
Remote Similarity 0.6117 NPC222174
Remote Similarity 0.6103 NPC308931
Remote Similarity 0.6103 NPC99939
Remote Similarity 0.6094 NPC11126
Remote Similarity 0.6089 NPC474389
Remote Similarity 0.6085 NPC54214
Remote Similarity 0.6077 NPC470233
Remote Similarity 0.6071 NPC17273
Remote Similarity 0.6071 NPC135601
Remote Similarity 0.6071 NPC141612
Remote Similarity 0.6067 NPC470440
Remote Similarity 0.6067 NPC204141
Remote Similarity 0.6066 NPC282247
Remote Similarity 0.6058 NPC71238
Remote Similarity 0.6054 NPC122141
Remote Similarity 0.605 NPC188821
Remote Similarity 0.605 NPC474180
Remote Similarity 0.604 NPC475286
Remote Similarity 0.604 NPC174281
Remote Similarity 0.603 NPC210123
Remote Similarity 0.6019 NPC471603
Remote Similarity 0.6011 NPC49217
Remote Similarity 0.601 NPC213629
Remote Similarity 0.601 NPC472289
Remote Similarity 0.598 NPC19696
Remote Similarity 0.598 NPC136957
Remote Similarity 0.5972 NPC320968
Remote Similarity 0.5969 NPC161861
Remote Similarity 0.5963 NPC130570
Remote Similarity 0.5959 NPC477119
Remote Similarity 0.5957 NPC41333
Remote Similarity 0.5956 NPC472833
Remote Similarity 0.5956 NPC200214
Remote Similarity 0.5949 NPC307191
Remote Similarity 0.5946 NPC470323
Remote Similarity 0.5944 NPC143872
Remote Similarity 0.5943 NPC6865
Remote Similarity 0.5943 NPC153980
Remote Similarity 0.5935 NPC470731
Remote Similarity 0.593 NPC471322
Remote Similarity 0.5926 NPC34300
Remote Similarity 0.5924 NPC476219
Remote Similarity 0.592 NPC296437
Remote Similarity 0.5919 NPC935
Remote Similarity 0.5919 NPC267078
Remote Similarity 0.5917 NPC246193
Remote Similarity 0.5915 NPC54744
Remote Similarity 0.5914 NPC300238
Remote Similarity 0.5912 NPC114209
Remote Similarity 0.5911 NPC48117
Remote Similarity 0.5911 NPC476526
Remote Similarity 0.5911 NPC329765
Remote Similarity 0.5907 NPC280852
Remote Similarity 0.5904 NPC21174
Remote Similarity 0.5904 NPC271797
Remote Similarity 0.5902 NPC472260
Remote Similarity 0.5896 NPC72956
Remote Similarity 0.5893 NPC27740
Remote Similarity 0.5893 NPC474357
Remote Similarity 0.589 NPC64216
Remote Similarity 0.5888 NPC21429
Remote Similarity 0.5886 NPC470266
Remote Similarity 0.5879 NPC321911
Remote Similarity 0.5879 NPC17059
Remote Similarity 0.586 NPC472832
Remote Similarity 0.586 NPC18308
Remote Similarity 0.5859 NPC477118
Remote Similarity 0.5858 NPC245244
Remote Similarity 0.5858 NPC166424
Remote Similarity 0.5858 NPC146373
Remote Similarity 0.5851 NPC253687
Remote Similarity 0.5843 NPC476521
Remote Similarity 0.5833 NPC89562
Remote Similarity 0.5833 NPC244700
Remote Similarity 0.5833 NPC238945
Remote Similarity 0.5829 NPC477120
Remote Similarity 0.5829 NPC56765
Remote Similarity 0.5824 NPC201380
Remote Similarity 0.5824 NPC179787
Remote Similarity 0.5824 NPC469811
Remote Similarity 0.582 NPC478182
Remote Similarity 0.582 NPC317105
Remote Similarity 0.582 NPC478184
Remote Similarity 0.5819 NPC476433
Remote Similarity 0.5819 NPC476528
Remote Similarity 0.5815 NPC469975
Remote Similarity 0.5815 NPC60537
Remote Similarity 0.5803 NPC313730
Remote Similarity 0.5801 NPC314372
Remote Similarity 0.5795 NPC216159
Remote Similarity 0.5794 NPC471194
Remote Similarity 0.5794 NPC471193
Remote Similarity 0.5787 NPC476013
Remote Similarity 0.5787 NPC476522
Remote Similarity 0.5787 NPC147983
Remote Similarity 0.5787 NPC476520
Remote Similarity 0.5787 NPC177996
Remote Similarity 0.5787 NPC470732
Remote Similarity 0.5787 NPC474986
Remote Similarity 0.5787 NPC110126
Remote Similarity 0.5787 NPC471192
Remote Similarity 0.5787 NPC73767
Remote Similarity 0.5784 NPC325903
Remote Similarity 0.5778 NPC190296
Remote Similarity 0.5778 NPC476408
Remote Similarity 0.5777 NPC473640
Remote Similarity 0.5777 NPC171317
Remote Similarity 0.5776 NPC327613
Remote Similarity 0.5769 NPC63545
Remote Similarity 0.5767 NPC225018
Remote Similarity 0.5761 NPC53947
Remote Similarity 0.5761 NPC24678
Remote Similarity 0.5761 NPC105818
Remote Similarity 0.5761 NPC40070
Remote Similarity 0.5759 NPC56233
Remote Similarity 0.5758 NPC270834
Remote Similarity 0.5754 NPC469779
Remote Similarity 0.5754 NPC469784
Remote Similarity 0.5754 NPC469768
Remote Similarity 0.5754 NPC469783
Remote Similarity 0.5754 NPC469761
Remote Similarity 0.5754 NPC279081
Remote Similarity 0.5754 NPC469780
Remote Similarity 0.5754 NPC469767
Remote Similarity 0.5753 NPC476297
Remote Similarity 0.5749 NPC100321
Remote Similarity 0.5749 NPC293917
Remote Similarity 0.5747 NPC101165
Remote Similarity 0.5744 NPC474958
Remote Similarity 0.574 NPC107160
Remote Similarity 0.5732 NPC84268
Remote Similarity 0.5732 NPC155498
Remote Similarity 0.573 NPC8590
Remote Similarity 0.573 NPC472834
Remote Similarity 0.5729 NPC108011
Remote Similarity 0.5729 NPC477003
Remote Similarity 0.5729 NPC165495
Remote Similarity 0.5722 NPC469766
Remote Similarity 0.5721 NPC310633
Remote Similarity 0.5714 NPC171393
Remote Similarity 0.5714 NPC317701
Remote Similarity 0.5714 NPC265605
Remote Similarity 0.5714 NPC295452
Remote Similarity 0.5714 NPC156003
Remote Similarity 0.5714 NPC48564
Remote Similarity 0.5714 NPC182570
Remote Similarity 0.5707 NPC233380
Remote Similarity 0.5707 NPC294693
Remote Similarity 0.57 NPC265576
Remote Similarity 0.5699 NPC259644
Remote Similarity 0.5699 NPC73952
Remote Similarity 0.5699 NPC25008
Remote Similarity 0.5699 NPC469786
Remote Similarity 0.5699 NPC469763
Remote Similarity 0.5699 NPC194411
Remote Similarity 0.5699 NPC469760
Remote Similarity 0.5699 NPC469765
Remote Similarity 0.5698 NPC88097
Remote Similarity 0.5695 NPC196580
Remote Similarity 0.5694 NPC475506
Remote Similarity 0.5691 NPC236711
Remote Similarity 0.5681 NPC476525
Remote Similarity 0.5677 NPC474561
Remote Similarity 0.5677 NPC160105
Remote Similarity 0.5677 NPC49954
Remote Similarity 0.5676 NPC476817
Remote Similarity 0.5674 NPC125746
Remote Similarity 0.5674 NPC105127
Remote Similarity 0.5674 NPC84911
Remote Similarity 0.5673 NPC153123

Drug Structure

External Identifiers

TTD   DCL000092
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9818231
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  312.17
ALogP  -1.052
MLogP  2.45
XLogP  0.305
HDA  7
HBD  1
Rotatable Bonds  6
TPSA  88.91
RO5 Violation  0