Drug Information

Drug ID:  NPD9714
Drug Name:  
Molecular Formula:  C9H8N2O2
Canonical SMILES:  Cc1nc(O)c2c(n1)c(O)ccc2
Standard InCHI:  InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
Standard InCHIKey:  YJDAOHJWLUNFLX-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9714

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
High Similarity 1.0 NPC230805
High Similarity 0.8876 NPC278874
High Similarity 0.8772 NPC476686
High Similarity 0.8772 NPC105758
High Similarity 0.8772 NPC476688
High Similarity 0.8743 NPC144114
High Similarity 0.8639 NPC224632
High Similarity 0.8613 NPC208060
High Similarity 0.8531 NPC477891
Intermediate Similarity 0.8286 NPC164664
Intermediate Similarity 0.7807 NPC254762
Intermediate Similarity 0.7796 NPC42591
Intermediate Similarity 0.7735 NPC252590
Intermediate Similarity 0.768 NPC314940
Intermediate Similarity 0.768 NPC473764
Intermediate Similarity 0.7676 NPC478032
Intermediate Similarity 0.7527 NPC44161
Intermediate Similarity 0.7487 NPC472289
Intermediate Similarity 0.7466 NPC472031
Intermediate Similarity 0.7466 NPC472066
Intermediate Similarity 0.7466 NPC472067
Intermediate Similarity 0.7459 NPC118511
Intermediate Similarity 0.7448 NPC144381
Intermediate Similarity 0.7393 NPC103687
Intermediate Similarity 0.7393 NPC132631
Intermediate Similarity 0.7341 NPC60553
Intermediate Similarity 0.7299 NPC130570
Intermediate Similarity 0.7297 NPC472068
Intermediate Similarity 0.7292 NPC314573
Intermediate Similarity 0.7245 NPC230403
Intermediate Similarity 0.7206 NPC477111
Intermediate Similarity 0.7165 NPC66083
Intermediate Similarity 0.7129 NPC66815
Intermediate Similarity 0.7111 NPC153769
Intermediate Similarity 0.7108 NPC477113
Intermediate Similarity 0.7065 NPC476167
Intermediate Similarity 0.7048 NPC477110
Intermediate Similarity 0.7044 NPC470678
Intermediate Similarity 0.7039 NPC18348
Intermediate Similarity 0.7028 NPC48317
Intermediate Similarity 0.7027 NPC79911
Intermediate Similarity 0.7015 NPC192315
Intermediate Similarity 0.7006 NPC470404
Intermediate Similarity 0.7006 NPC470394
Intermediate Similarity 0.7006 NPC470403
Remote Similarity 0.6982 NPC30540
Remote Similarity 0.6978 NPC26872
Remote Similarity 0.6973 NPC120798
Remote Similarity 0.6963 NPC288943
Remote Similarity 0.6932 NPC280853
Remote Similarity 0.6927 NPC470395
Remote Similarity 0.6927 NPC283152
Remote Similarity 0.6902 NPC477889
Remote Similarity 0.6893 NPC245657
Remote Similarity 0.6893 NPC285016
Remote Similarity 0.6889 NPC161292
Remote Similarity 0.6887 NPC470799
Remote Similarity 0.6887 NPC8022
Remote Similarity 0.6875 NPC471596
Remote Similarity 0.6869 NPC250178
Remote Similarity 0.6865 NPC26850
Remote Similarity 0.686 NPC304183
Remote Similarity 0.6851 NPC257142
Remote Similarity 0.6845 NPC177404
Remote Similarity 0.6837 NPC62069
Remote Similarity 0.6822 NPC173080
Remote Similarity 0.6814 NPC128823
Remote Similarity 0.6808 NPC62995
Remote Similarity 0.6804 NPC88363
Remote Similarity 0.6804 NPC72980
Remote Similarity 0.6778 NPC471598
Remote Similarity 0.6771 NPC474409
Remote Similarity 0.6757 NPC63562
Remote Similarity 0.6755 NPC315214
Remote Similarity 0.6755 NPC47298
Remote Similarity 0.6751 NPC320394
Remote Similarity 0.6745 NPC471603
Remote Similarity 0.6739 NPC284348
Remote Similarity 0.6736 NPC303225
Remote Similarity 0.6736 NPC95898
Remote Similarity 0.6735 NPC474798
Remote Similarity 0.672 NPC159319
Remote Similarity 0.672 NPC32028
Remote Similarity 0.6717 NPC314002
Remote Similarity 0.6713 NPC148409
Remote Similarity 0.6702 NPC324203
Remote Similarity 0.6702 NPC322976
Remote Similarity 0.6702 NPC63338
Remote Similarity 0.6684 NPC269919
Remote Similarity 0.6684 NPC132680
Remote Similarity 0.6682 NPC209769
Remote Similarity 0.6667 NPC126481
Remote Similarity 0.6667 NPC204717
Remote Similarity 0.6667 NPC472193
Remote Similarity 0.6667 NPC295452
Remote Similarity 0.6667 NPC171393
Remote Similarity 0.6667 NPC203168
Remote Similarity 0.6651 NPC219664
Remote Similarity 0.665 NPC280714
Remote Similarity 0.665 NPC329541
Remote Similarity 0.6649 NPC312872
Remote Similarity 0.6636 NPC250448
Remote Similarity 0.6634 NPC474188
Remote Similarity 0.6632 NPC97367
Remote Similarity 0.663 NPC288445
Remote Similarity 0.6618 NPC276517
Remote Similarity 0.6618 NPC249040
Remote Similarity 0.6617 NPC242928
Remote Similarity 0.6617 NPC110741
Remote Similarity 0.6616 NPC212535
Remote Similarity 0.6616 NPC220765
Remote Similarity 0.6614 NPC25899
Remote Similarity 0.6606 NPC2497
Remote Similarity 0.6604 NPC185782
Remote Similarity 0.6603 NPC475774
Remote Similarity 0.6603 NPC476098
Remote Similarity 0.66 NPC194040
Remote Similarity 0.66 NPC171171
Remote Similarity 0.6596 NPC116573
Remote Similarity 0.6592 NPC471594
Remote Similarity 0.6591 NPC205372
Remote Similarity 0.659 NPC174576
Remote Similarity 0.6588 NPC283117
Remote Similarity 0.6585 NPC242209
Remote Similarity 0.6582 NPC184964
Remote Similarity 0.6573 NPC309845
Remote Similarity 0.6567 NPC46580
Remote Similarity 0.6562 NPC160666
Remote Similarity 0.6553 NPC267928
Remote Similarity 0.6553 NPC153042
Remote Similarity 0.6553 NPC208751
Remote Similarity 0.6553 NPC90229
Remote Similarity 0.6552 NPC92803
Remote Similarity 0.655 NPC94943
Remote Similarity 0.6548 NPC42979
Remote Similarity 0.6545 NPC263439
Remote Similarity 0.6545 NPC211187
Remote Similarity 0.6544 NPC314552
Remote Similarity 0.6542 NPC294375
Remote Similarity 0.6535 NPC128751
Remote Similarity 0.6535 NPC246700
Remote Similarity 0.6535 NPC18890
Remote Similarity 0.6532 NPC200888
Remote Similarity 0.6531 NPC224764
Remote Similarity 0.6528 NPC118228
Remote Similarity 0.6526 NPC322644
Remote Similarity 0.6524 NPC9729
Remote Similarity 0.6524 NPC36168
Remote Similarity 0.6522 NPC39092
Remote Similarity 0.652 NPC99666
Remote Similarity 0.6517 NPC204385
Remote Similarity 0.6515 NPC249662
Remote Similarity 0.6513 NPC259545
Remote Similarity 0.6513 NPC471294
Remote Similarity 0.6512 NPC26679
Remote Similarity 0.651 NPC471178
Remote Similarity 0.6502 NPC106833
Remote Similarity 0.6502 NPC3715
Remote Similarity 0.6502 NPC469497
Remote Similarity 0.65 NPC190007
Remote Similarity 0.6496 NPC51854
Remote Similarity 0.6495 NPC5145
Remote Similarity 0.6495 NPC256828
Remote Similarity 0.6495 NPC477888
Remote Similarity 0.6493 NPC264166
Remote Similarity 0.6493 NPC274291
Remote Similarity 0.6493 NPC118832
Remote Similarity 0.6493 NPC329708
Remote Similarity 0.6493 NPC165349
Remote Similarity 0.6493 NPC47059
Remote Similarity 0.6492 NPC124542
Remote Similarity 0.6492 NPC48192
Remote Similarity 0.6492 NPC59779
Remote Similarity 0.6492 NPC471177
Remote Similarity 0.6489 NPC477112
Remote Similarity 0.6488 NPC279401
Remote Similarity 0.6488 NPC475190
Remote Similarity 0.6488 NPC79293
Remote Similarity 0.6484 NPC473179
Remote Similarity 0.6482 NPC314394
Remote Similarity 0.6481 NPC162530
Remote Similarity 0.6474 NPC84508
Remote Similarity 0.6473 NPC77555
Remote Similarity 0.6468 NPC56271
Remote Similarity 0.6465 NPC472168
Remote Similarity 0.6462 NPC158129
Remote Similarity 0.6458 NPC473057
Remote Similarity 0.6455 NPC141353
Remote Similarity 0.6447 NPC194724
Remote Similarity 0.6445 NPC245816
Remote Similarity 0.6445 NPC223427
Remote Similarity 0.6445 NPC476138
Remote Similarity 0.6442 NPC306376
Remote Similarity 0.6436 NPC61350
Remote Similarity 0.6432 NPC222592
Remote Similarity 0.6432 NPC220523
Remote Similarity 0.6432 NPC168486
Remote Similarity 0.6422 NPC142901
Remote Similarity 0.6415 NPC470500
Remote Similarity 0.6415 NPC475070

Drug Structure

External Identifiers

TTD   DNC003463
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   63306
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  176.06
ALogP  -0.8693
MLogP  2.01
XLogP  0.992
HDA  2
HBD  2
Rotatable Bonds  3
TPSA  66.24
RO5 Violation  0