Drug Information

Drug ID:  NPD687
Drug Name:  
Molecular Formula:  C12H10N4O2
Canonical SMILES:  O1CCc2c(C1)c1=N/C(=c3/cco[nH]3)/N=c1cn2
Standard InCHI:  InChI=1S/C12H10N4O2/c1-3-17-6-7-8(1)13-5-10-11(7)15-12(14-10)9-2-4-18-16-9/h2,4-5,16H,1,3,6H2/b12-9-
Standard InCHIKey:  LZMPYSIUWPEIRA-XFXZXTDPSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD687

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 0.7516 NPC471323
Intermediate Similarity 0.7318 NPC284559
Intermediate Similarity 0.7318 NPC284678
Intermediate Similarity 0.7278 NPC212742
Intermediate Similarity 0.7251 NPC177404
Intermediate Similarity 0.7226 NPC306397
Intermediate Similarity 0.72 NPC249614
Intermediate Similarity 0.7143 NPC476518
Intermediate Similarity 0.7115 NPC212125
Intermediate Similarity 0.7115 NPC165370
Intermediate Similarity 0.711 NPC102423
Intermediate Similarity 0.711 NPC162268
Intermediate Similarity 0.711 NPC263439
Intermediate Similarity 0.7102 NPC14651
Intermediate Similarity 0.7102 NPC121658
Intermediate Similarity 0.7093 NPC324203
Intermediate Similarity 0.7093 NPC131718
Intermediate Similarity 0.7093 NPC322976
Intermediate Similarity 0.7093 NPC63338
Intermediate Similarity 0.7044 NPC324611
Intermediate Similarity 0.7044 NPC256893
Intermediate Similarity 0.7017 NPC470474
Intermediate Similarity 0.7 NPC107287
Remote Similarity 0.6984 NPC267928
Remote Similarity 0.6978 NPC48938
Remote Similarity 0.6977 NPC138018
Remote Similarity 0.6975 NPC29702
Remote Similarity 0.6973 NPC296527
Remote Similarity 0.6971 NPC471178
Remote Similarity 0.6962 NPC89490
Remote Similarity 0.6959 NPC63562
Remote Similarity 0.6944 NPC211997
Remote Similarity 0.6936 NPC230869
Remote Similarity 0.6935 NPC76748
Remote Similarity 0.6927 NPC232727
Remote Similarity 0.6918 NPC475090
Remote Similarity 0.6918 NPC475105
Remote Similarity 0.6918 NPC329896
Remote Similarity 0.6915 NPC307963
Remote Similarity 0.6911 NPC123395
Remote Similarity 0.6906 NPC141377
Remote Similarity 0.6902 NPC163421
Remote Similarity 0.6902 NPC282103
Remote Similarity 0.6902 NPC188387
Remote Similarity 0.6898 NPC92111
Remote Similarity 0.6895 NPC77555
Remote Similarity 0.6889 NPC134586
Remote Similarity 0.6879 NPC132680
Remote Similarity 0.6879 NPC269919
Remote Similarity 0.6878 NPC135950
Remote Similarity 0.6875 NPC176538
Remote Similarity 0.6875 NPC315957
Remote Similarity 0.6872 NPC313791
Remote Similarity 0.686 NPC477815
Remote Similarity 0.6857 NPC71079
Remote Similarity 0.6857 NPC48192
Remote Similarity 0.6854 NPC256828
Remote Similarity 0.6842 NPC13880
Remote Similarity 0.6842 NPC251090
Remote Similarity 0.6836 NPC54988
Remote Similarity 0.6831 NPC266551
Remote Similarity 0.6831 NPC161887
Remote Similarity 0.6825 NPC198673
Remote Similarity 0.6823 NPC103361
Remote Similarity 0.6821 NPC285558
Remote Similarity 0.6818 NPC476446
Remote Similarity 0.6818 NPC97367
Remote Similarity 0.6818 NPC311276
Remote Similarity 0.6818 NPC474217
Remote Similarity 0.6818 NPC469813
Remote Similarity 0.6818 NPC78375
Remote Similarity 0.6811 NPC473189
Remote Similarity 0.68 NPC279918
Remote Similarity 0.6796 NPC203754
Remote Similarity 0.6796 NPC150048
Remote Similarity 0.6796 NPC56618
Remote Similarity 0.6791 NPC32771
Remote Similarity 0.6788 NPC104049
Remote Similarity 0.6788 NPC19872
Remote Similarity 0.6786 NPC323345
Remote Similarity 0.6786 NPC470164
Remote Similarity 0.6782 NPC475870
Remote Similarity 0.6782 NPC469762
Remote Similarity 0.678 NPC85918
Remote Similarity 0.6778 NPC111624
Remote Similarity 0.6776 NPC168486
Remote Similarity 0.6776 NPC222592
Remote Similarity 0.6772 NPC146373
Remote Similarity 0.6772 NPC166424
Remote Similarity 0.6772 NPC245244
Remote Similarity 0.6768 NPC328029
Remote Similarity 0.6765 NPC112741
Remote Similarity 0.6761 NPC282231
Remote Similarity 0.6761 NPC59779
Remote Similarity 0.6761 NPC124542
Remote Similarity 0.6761 NPC471177
Remote Similarity 0.6743 NPC84508
Remote Similarity 0.6742 NPC278366
Remote Similarity 0.6742 NPC127730
Remote Similarity 0.6739 NPC219963
Remote Similarity 0.6738 NPC46580
Remote Similarity 0.6736 NPC287437
Remote Similarity 0.6734 NPC167860
Remote Similarity 0.6734 NPC123976
Remote Similarity 0.6724 NPC469785
Remote Similarity 0.6723 NPC211187
Remote Similarity 0.6723 NPC476118
Remote Similarity 0.672 NPC314002
Remote Similarity 0.672 NPC20249
Remote Similarity 0.672 NPC138370
Remote Similarity 0.6718 NPC473761
Remote Similarity 0.6709 NPC27740
Remote Similarity 0.6706 NPC161292
Remote Similarity 0.6705 NPC25899
Remote Similarity 0.6705 NPC26872
Remote Similarity 0.6704 NPC319456
Remote Similarity 0.6703 NPC476419
Remote Similarity 0.6703 NPC220765
Remote Similarity 0.6703 NPC224764
Remote Similarity 0.6702 NPC472289
Remote Similarity 0.6701 NPC121772
Remote Similarity 0.6687 NPC471313
Remote Similarity 0.6687 NPC471311
Remote Similarity 0.6686 NPC129721
Remote Similarity 0.6684 NPC239954
Remote Similarity 0.6684 NPC133140
Remote Similarity 0.6684 NPC195268
Remote Similarity 0.6684 NPC168911
Remote Similarity 0.6684 NPC67288
Remote Similarity 0.6667 NPC118940
Remote Similarity 0.6667 NPC282398
Remote Similarity 0.6667 NPC207851
Remote Similarity 0.6667 NPC184964
Remote Similarity 0.6667 NPC242209
Remote Similarity 0.6667 NPC204717
Remote Similarity 0.6667 NPC96890
Remote Similarity 0.665 NPC123839
Remote Similarity 0.6649 NPC71037
Remote Similarity 0.6649 NPC473178
Remote Similarity 0.6649 NPC206251
Remote Similarity 0.6649 NPC289786
Remote Similarity 0.6649 NPC74382
Remote Similarity 0.6648 NPC160105
Remote Similarity 0.6648 NPC49954
Remote Similarity 0.6648 NPC474561
Remote Similarity 0.6647 NPC159856
Remote Similarity 0.6646 NPC290094
Remote Similarity 0.6646 NPC46358
Remote Similarity 0.663 NPC42979
Remote Similarity 0.663 NPC158129
Remote Similarity 0.6629 NPC469541
Remote Similarity 0.6629 NPC194640
Remote Similarity 0.6629 NPC473057
Remote Similarity 0.6615 NPC474121
Remote Similarity 0.6615 NPC234197
Remote Similarity 0.6613 NPC469358
Remote Similarity 0.6611 NPC63751
Remote Similarity 0.6609 NPC469760
Remote Similarity 0.6609 NPC259644
Remote Similarity 0.6609 NPC469765
Remote Similarity 0.6609 NPC469786
Remote Similarity 0.6609 NPC25008
Remote Similarity 0.6609 NPC469763
Remote Similarity 0.6609 NPC73952
Remote Similarity 0.66 NPC185782
Remote Similarity 0.6599 NPC245816
Remote Similarity 0.6599 NPC476138
Remote Similarity 0.6597 NPC99666
Remote Similarity 0.6596 NPC118084
Remote Similarity 0.6596 NPC171171
Remote Similarity 0.6593 NPC314603
Remote Similarity 0.6591 NPC26850
Remote Similarity 0.6584 NPC26679
Remote Similarity 0.6582 NPC31930
Remote Similarity 0.658 NPC109922
Remote Similarity 0.6579 NPC95783
Remote Similarity 0.6579 NPC469489
Remote Similarity 0.6578 NPC84478
Remote Similarity 0.6576 NPC59269
Remote Similarity 0.6575 NPC473764
Remote Similarity 0.6575 NPC314940
Remote Similarity 0.6571 NPC211572
Remote Similarity 0.6571 NPC80597
Remote Similarity 0.6571 NPC70922
Remote Similarity 0.6571 NPC212376
Remote Similarity 0.6571 NPC75540
Remote Similarity 0.6569 NPC170114
Remote Similarity 0.6566 NPC289086
Remote Similarity 0.6566 NPC476581
Remote Similarity 0.6566 NPC36229
Remote Similarity 0.6566 NPC16452
Remote Similarity 0.6564 NPC315320
Remote Similarity 0.6564 NPC4071
Remote Similarity 0.6564 NPC476578
Remote Similarity 0.6564 NPC476582
Remote Similarity 0.6562 NPC103230
Remote Similarity 0.6562 NPC84853
Remote Similarity 0.6562 NPC106937
Remote Similarity 0.6556 NPC108469
Remote Similarity 0.6556 NPC41717

Drug Structure

External Identifiers

TTD   DNC001261; DCL000582
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918250; 6918251
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  242.08
ALogP  -1.2275
MLogP  2.12
XLogP  -0.519
HDA  4
HBD  1
Rotatable Bonds  0
TPSA  68.1
RO5 Violation  0