Drug Information

Drug ID:  NPD9361
Drug Name:  
Molecular Formula:  C8H10N6
Canonical SMILES:  NN=c1[nH][nH]c(=NN)c2c1cccc2
Standard InCHI:  InChI=1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)
Standard InCHIKey:  VQKLRVZQQYVIJW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9361

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 0.7475 NPC322040
Intermediate Similarity 0.7292 NPC258046
Intermediate Similarity 0.7158 NPC104070
Remote Similarity 0.6966 NPC219246
Remote Similarity 0.6882 NPC98269
Remote Similarity 0.6882 NPC325662
Remote Similarity 0.6804 NPC119677
Remote Similarity 0.6778 NPC229235
Remote Similarity 0.6731 NPC329430
Remote Similarity 0.6635 NPC469330
Remote Similarity 0.6632 NPC12857
Remote Similarity 0.6602 NPC470926
Remote Similarity 0.6566 NPC169016
Remote Similarity 0.6559 NPC113000
Remote Similarity 0.6559 NPC112609
Remote Similarity 0.6559 NPC122327
Remote Similarity 0.6559 NPC299134
Remote Similarity 0.6552 NPC71009
Remote Similarity 0.6538 NPC108800
Remote Similarity 0.6505 NPC191444
Remote Similarity 0.6489 NPC276699
Remote Similarity 0.6489 NPC98976
Remote Similarity 0.6476 NPC7067
Remote Similarity 0.646 NPC302790
Remote Similarity 0.6452 NPC244738
Remote Similarity 0.6437 NPC310758
Remote Similarity 0.6437 NPC238023
Remote Similarity 0.6421 NPC271642
Remote Similarity 0.6421 NPC139658
Remote Similarity 0.6415 NPC108339
Remote Similarity 0.6408 NPC176858
Remote Similarity 0.6404 NPC291066
Remote Similarity 0.6373 NPC473031
Remote Similarity 0.6364 NPC66517
Remote Similarity 0.6356 NPC317031
Remote Similarity 0.6355 NPC471319
Remote Similarity 0.6355 NPC471320
Remote Similarity 0.6354 NPC290638
Remote Similarity 0.6311 NPC30445
Remote Similarity 0.6304 NPC200936
Remote Similarity 0.6292 NPC21211
Remote Similarity 0.625 NPC470877
Remote Similarity 0.6222 NPC155172
Remote Similarity 0.6214 NPC60408
Remote Similarity 0.619 NPC159178
Remote Similarity 0.619 NPC74936
Remote Similarity 0.619 NPC141139
Remote Similarity 0.619 NPC471307
Remote Similarity 0.619 NPC78041
Remote Similarity 0.619 NPC121872
Remote Similarity 0.619 NPC209764
Remote Similarity 0.6186 NPC314141
Remote Similarity 0.617 NPC125144
Remote Similarity 0.617 NPC121708
Remote Similarity 0.6163 NPC198841
Remote Similarity 0.6162 NPC192623
Remote Similarity 0.6129 NPC213570
Remote Similarity 0.6129 NPC139416
Remote Similarity 0.6129 NPC246822
Remote Similarity 0.6117 NPC203076
Remote Similarity 0.6111 NPC113670
Remote Similarity 0.6111 NPC50266
Remote Similarity 0.6092 NPC300345
Remote Similarity 0.6092 NPC65873
Remote Similarity 0.6092 NPC212114
Remote Similarity 0.6092 NPC120441
Remote Similarity 0.6087 NPC6107
Remote Similarity 0.6082 NPC110264
Remote Similarity 0.6078 NPC133162
Remote Similarity 0.6071 NPC239854
Remote Similarity 0.6067 NPC246588
Remote Similarity 0.6067 NPC135924
Remote Similarity 0.6064 NPC251490
Remote Similarity 0.6064 NPC72670
Remote Similarity 0.6064 NPC263385
Remote Similarity 0.6058 NPC262295
Remote Similarity 0.6058 NPC471638
Remote Similarity 0.6047 NPC149436
Remote Similarity 0.6023 NPC114327
Remote Similarity 0.6023 NPC36357
Remote Similarity 0.6019 NPC471309
Remote Similarity 0.6 NPC39799
Remote Similarity 0.6 NPC111233
Remote Similarity 0.6 NPC22786
Remote Similarity 0.6 NPC158028
Remote Similarity 0.6 NPC226999
Remote Similarity 0.6 NPC280135
Remote Similarity 0.6 NPC29680
Remote Similarity 0.6 NPC87099
Remote Similarity 0.6 NPC1008
Remote Similarity 0.6 NPC135433
Remote Similarity 0.6 NPC193578
Remote Similarity 0.5981 NPC226438
Remote Similarity 0.5978 NPC113837
Remote Similarity 0.5978 NPC289915
Remote Similarity 0.5977 NPC269586
Remote Similarity 0.5968 NPC326232
Remote Similarity 0.5943 NPC173991
Remote Similarity 0.5938 NPC1901
Remote Similarity 0.5938 NPC54269
Remote Similarity 0.5934 NPC88566
Remote Similarity 0.5914 NPC267443
Remote Similarity 0.5897 NPC164802
Remote Similarity 0.5889 NPC54368
Remote Similarity 0.5889 NPC210849
Remote Similarity 0.5889 NPC248705
Remote Similarity 0.5889 NPC150196
Remote Similarity 0.5888 NPC78154
Remote Similarity 0.5888 NPC92689
Remote Similarity 0.5876 NPC96835
Remote Similarity 0.5876 NPC258492
Remote Similarity 0.587 NPC198023
Remote Similarity 0.587 NPC32312
Remote Similarity 0.5862 NPC277704
Remote Similarity 0.5854 NPC313449
Remote Similarity 0.5849 NPC12429
Remote Similarity 0.5847 NPC172046
Remote Similarity 0.5843 NPC8235
Remote Similarity 0.5833 NPC245259
Remote Similarity 0.5825 NPC146703
Remote Similarity 0.5824 NPC200745
Remote Similarity 0.582 NPC288232
Remote Similarity 0.5818 NPC303045
Remote Similarity 0.5818 NPC161972
Remote Similarity 0.5816 NPC307195
Remote Similarity 0.5812 NPC434
Remote Similarity 0.5812 NPC37584
Remote Similarity 0.5812 NPC79618
Remote Similarity 0.5806 NPC178527
Remote Similarity 0.5794 NPC273830
Remote Similarity 0.5789 NPC101165
Remote Similarity 0.5789 NPC473206
Remote Similarity 0.5778 NPC169110
Remote Similarity 0.5778 NPC147062
Remote Similarity 0.5766 NPC25565
Remote Similarity 0.5761 NPC45756
Remote Similarity 0.576 NPC143603
Remote Similarity 0.5755 NPC17497
Remote Similarity 0.5755 NPC305602
Remote Similarity 0.5752 NPC323726
Remote Similarity 0.5741 NPC172128
Remote Similarity 0.5741 NPC316108
Remote Similarity 0.5738 NPC205652
Remote Similarity 0.5728 NPC14326
Remote Similarity 0.5725 NPC313722
Remote Similarity 0.5714 NPC282398
Remote Similarity 0.5714 NPC473501
Remote Similarity 0.5714 NPC475439
Remote Similarity 0.5714 NPC311242
Remote Similarity 0.57 NPC249018
Remote Similarity 0.57 NPC3190
Remote Similarity 0.569 NPC275467
Remote Similarity 0.569 NPC469974
Remote Similarity 0.5686 NPC309279
Remote Similarity 0.568 NPC264580
Remote Similarity 0.5673 NPC474088
Remote Similarity 0.5667 NPC64270
Remote Similarity 0.5657 NPC301874
Remote Similarity 0.5656 NPC187036
Remote Similarity 0.5652 NPC291610
Remote Similarity 0.5644 NPC245896
Remote Similarity 0.5644 NPC66270
Remote Similarity 0.5644 NPC255345
Remote Similarity 0.5641 NPC474695
Remote Similarity 0.5638 NPC36440
Remote Similarity 0.5635 NPC91958
Remote Similarity 0.5631 NPC231986
Remote Similarity 0.561 NPC470550
Remote Similarity 0.5607 NPC198747
Remote Similarity 0.5603 NPC202613
Remote Similarity 0.5603 NPC471317
Remote Similarity 0.5603 NPC471310
Remote Similarity 0.56 NPC148140

Drug Structure

External Identifiers

TTD   DIB000474
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  190.10
ALogP  -2.1442
MLogP  1.68
XLogP  1.2
HDA  6
HBD  4
Rotatable Bonds  2
TPSA  100.82
RO5 Violation  0