Drug Information

Drug ID:  NPD459
Drug Name:  
Molecular Formula:  C11H11N3O2
Canonical SMILES:  OC(=N)c1cccc(c1O)Cc1cnc[nH]1
Standard InCHI:  InChI=1S/C11H11N3O2/c12-11(16)9-3-1-2-7(10(9)15)4-8-5-13-6-14-8/h1-3,5-6,15H,4H2,(H2,12,16)(H,13,14)
Standard InCHIKey:  RLHGFJMGWQXPBW-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD459

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 0.8118 NPC282531
Intermediate Similarity 0.794 NPC471603
Intermediate Similarity 0.772 NPC242209
Intermediate Similarity 0.7662 NPC113369
Intermediate Similarity 0.7536 NPC323244
Intermediate Similarity 0.7526 NPC314002
Intermediate Similarity 0.7513 NPC220765
Intermediate Similarity 0.7476 NPC130570
Intermediate Similarity 0.7474 NPC204717
Intermediate Similarity 0.7463 NPC282247
Intermediate Similarity 0.7448 NPC46580
Intermediate Similarity 0.7443 NPC171393
Intermediate Similarity 0.7443 NPC295452
Intermediate Similarity 0.7396 NPC171171
Intermediate Similarity 0.7395 NPC328924
Intermediate Similarity 0.7394 NPC184964
Intermediate Similarity 0.7385 NPC324149
Intermediate Similarity 0.732 NPC472289
Intermediate Similarity 0.7296 NPC99666
Intermediate Similarity 0.7285 NPC39092
Intermediate Similarity 0.7282 NPC242923
Intermediate Similarity 0.7211 NPC96890
Intermediate Similarity 0.7178 NPC54537
Intermediate Similarity 0.7174 NPC131718
Intermediate Similarity 0.7163 NPC128084
Intermediate Similarity 0.7157 NPC475070
Intermediate Similarity 0.715 NPC77555
Intermediate Similarity 0.715 NPC156704
Intermediate Similarity 0.7114 NPC192315
Intermediate Similarity 0.7085 NPC106937
Intermediate Similarity 0.7079 NPC476167
Intermediate Similarity 0.7067 NPC5145
Intermediate Similarity 0.7044 NPC45459
Intermediate Similarity 0.7044 NPC315491
Intermediate Similarity 0.7037 NPC164664
Intermediate Similarity 0.7026 NPC74619
Intermediate Similarity 0.7019 NPC80596
Intermediate Similarity 0.7018 NPC156003
Intermediate Similarity 0.7005 NPC102423
Intermediate Similarity 0.7005 NPC162268
Intermediate Similarity 0.7 NPC307963
Remote Similarity 0.699 NPC470500
Remote Similarity 0.6983 NPC63109
Remote Similarity 0.6977 NPC473317
Remote Similarity 0.6965 NPC280638
Remote Similarity 0.6965 NPC326634
Remote Similarity 0.6961 NPC121772
Remote Similarity 0.6961 NPC213308
Remote Similarity 0.6952 NPC54981
Remote Similarity 0.6931 NPC251090
Remote Similarity 0.6898 NPC17305
Remote Similarity 0.689 NPC476465
Remote Similarity 0.6888 NPC48938
Remote Similarity 0.6884 NPC32771
Remote Similarity 0.6884 NPC250178
Remote Similarity 0.6884 NPC296527
Remote Similarity 0.6881 NPC125597
Remote Similarity 0.6878 NPC176538
Remote Similarity 0.6878 NPC471178
Remote Similarity 0.6875 NPC474409
Remote Similarity 0.6869 NPC238945
Remote Similarity 0.6869 NPC12100
Remote Similarity 0.686 NPC200836
Remote Similarity 0.6851 NPC41982
Remote Similarity 0.685 NPC76748
Remote Similarity 0.6847 NPC222018
Remote Similarity 0.6847 NPC13880
Remote Similarity 0.6845 NPC230869
Remote Similarity 0.6845 NPC300238
Remote Similarity 0.6821 NPC42979
Remote Similarity 0.6816 NPC92111
Remote Similarity 0.681 NPC71238
Remote Similarity 0.6806 NPC308906
Remote Similarity 0.6806 NPC193267
Remote Similarity 0.6806 NPC213530
Remote Similarity 0.6804 NPC224764
Remote Similarity 0.6791 NPC476041
Remote Similarity 0.6791 NPC304926
Remote Similarity 0.6791 NPC212742
Remote Similarity 0.6788 NPC313791
Remote Similarity 0.6787 NPC237978
Remote Similarity 0.6772 NPC224632
Remote Similarity 0.6763 NPC232727
Remote Similarity 0.6762 NPC88008
Remote Similarity 0.6754 NPC49217
Remote Similarity 0.675 NPC254762
Remote Similarity 0.6745 NPC11464
Remote Similarity 0.6743 NPC310118
Remote Similarity 0.6742 NPC187145
Remote Similarity 0.6735 NPC72980
Remote Similarity 0.6735 NPC88363
Remote Similarity 0.6734 NPC188387
Remote Similarity 0.6734 NPC163421
Remote Similarity 0.6731 NPC211813
Remote Similarity 0.672 NPC25899
Remote Similarity 0.672 NPC279918
Remote Similarity 0.6717 NPC212535
Remote Similarity 0.6715 NPC19872
Remote Similarity 0.6712 NPC46970
Remote Similarity 0.6684 NPC48192
Remote Similarity 0.6684 NPC124542
Remote Similarity 0.6684 NPC59779
Remote Similarity 0.6684 NPC282231
Remote Similarity 0.6684 NPC471177
Remote Similarity 0.6683 NPC190007
Remote Similarity 0.6667 NPC54988
Remote Similarity 0.6667 NPC6215
Remote Similarity 0.6667 NPC159856
Remote Similarity 0.6667 NPC144114
Remote Similarity 0.6667 NPC477891
Remote Similarity 0.6652 NPC35761
Remote Similarity 0.6652 NPC160666
Remote Similarity 0.6651 NPC171787
Remote Similarity 0.6651 NPC266931
Remote Similarity 0.665 NPC94943
Remote Similarity 0.6649 NPC311276
Remote Similarity 0.6649 NPC473057
Remote Similarity 0.6636 NPC27041
Remote Similarity 0.6634 NPC128751
Remote Similarity 0.6634 NPC246700
Remote Similarity 0.6632 NPC470204
Remote Similarity 0.6632 NPC278874
Remote Similarity 0.6631 NPC469760
Remote Similarity 0.6631 NPC469763
Remote Similarity 0.6631 NPC469786
Remote Similarity 0.6631 NPC469765
Remote Similarity 0.6631 NPC73952
Remote Similarity 0.6631 NPC25008
Remote Similarity 0.6631 NPC259644
Remote Similarity 0.6619 NPC53144
Remote Similarity 0.6618 NPC477166
Remote Similarity 0.6618 NPC304187
Remote Similarity 0.6615 NPC208060
Remote Similarity 0.6614 NPC469762
Remote Similarity 0.6612 NPC77101
Remote Similarity 0.6607 NPC69843
Remote Similarity 0.6606 NPC477609
Remote Similarity 0.6605 NPC219087
Remote Similarity 0.6605 NPC316981
Remote Similarity 0.6601 NPC106833
Remote Similarity 0.6601 NPC83111
Remote Similarity 0.6601 NPC469497
Remote Similarity 0.6597 NPC470203
Remote Similarity 0.6596 NPC212376
Remote Similarity 0.6596 NPC211572
Remote Similarity 0.6596 NPC80597
Remote Similarity 0.6596 NPC70922
Remote Similarity 0.6596 NPC75540
Remote Similarity 0.6595 NPC114209
Remote Similarity 0.6594 NPC477861
Remote Similarity 0.6592 NPC110151
Remote Similarity 0.6591 NPC60621
Remote Similarity 0.659 NPC8022
Remote Similarity 0.659 NPC470799
Remote Similarity 0.6582 NPC317054
Remote Similarity 0.658 NPC49954
Remote Similarity 0.658 NPC474561
Remote Similarity 0.658 NPC160105
Remote Similarity 0.6577 NPC245348
Remote Similarity 0.6575 NPC136924
Remote Similarity 0.6574 NPC477610
Remote Similarity 0.657 NPC74153
Remote Similarity 0.6564 NPC105758
Remote Similarity 0.6564 NPC476686
Remote Similarity 0.6564 NPC476688
Remote Similarity 0.6562 NPC194640
Remote Similarity 0.6561 NPC469785
Remote Similarity 0.6558 NPC246518
Remote Similarity 0.6555 NPC249040
Remote Similarity 0.6549 NPC207686
Remote Similarity 0.6546 NPC63751
Remote Similarity 0.654 NPC476138
Remote Similarity 0.654 NPC245816
Remote Similarity 0.654 NPC476098
Remote Similarity 0.6537 NPC473342
Remote Similarity 0.6537 NPC477167
Remote Similarity 0.6535 NPC62749
Remote Similarity 0.653 NPC264285
Remote Similarity 0.6528 NPC294620
Remote Similarity 0.6527 NPC150447
Remote Similarity 0.6526 NPC183777
Remote Similarity 0.6524 NPC24678
Remote Similarity 0.6524 NPC105818
Remote Similarity 0.6519 NPC8590
Remote Similarity 0.6517 NPC284678
Remote Similarity 0.6516 NPC470502
Remote Similarity 0.6515 NPC111275
Remote Similarity 0.6514 NPC170114
Remote Similarity 0.6512 NPC123976
Remote Similarity 0.6512 NPC167860
Remote Similarity 0.6509 NPC477806
Remote Similarity 0.6509 NPC477795
Remote Similarity 0.6509 NPC477805
Remote Similarity 0.6509 NPC477796
Remote Similarity 0.6508 NPC477633
Remote Similarity 0.6505 NPC473821
Remote Similarity 0.6504 NPC476451
Remote Similarity 0.65 NPC314394
Remote Similarity 0.649 NPC153042
Remote Similarity 0.6486 NPC314372

Drug Structure

External Identifiers

TTD   DNC000950
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   60784
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  217.09
ALogP  -0.6411
MLogP  2.12
XLogP  1.918
HDA  4
HBD  4
Rotatable Bonds  5
TPSA  92.99
RO5 Violation  0