Drug Information

Drug ID:  NPD429
Drug Name:  
Molecular Formula:  C10H9N5O
Canonical SMILES:  c1coc(c1)CNc1nc[nH]c2c1ncn2
Standard InCHI:  InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
Standard InCHIKey:  QANMHLXAZMSUEX-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD429

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 NPC50511
Intermediate Similarity 0.7056 NPC160666
Remote Similarity 0.6916 NPC250178
Remote Similarity 0.6795 NPC115595
Remote Similarity 0.6707 NPC74619
Remote Similarity 0.6707 NPC150447
Remote Similarity 0.6667 NPC63109
Remote Similarity 0.6638 NPC187145
Remote Similarity 0.6549 NPC116555
Remote Similarity 0.6534 NPC258048
Remote Similarity 0.6518 NPC9729
Remote Similarity 0.6516 NPC295452
Remote Similarity 0.6516 NPC171393
Remote Similarity 0.6492 NPC51854
Remote Similarity 0.6466 NPC267811
Remote Similarity 0.6435 NPC471603
Remote Similarity 0.642 NPC235685
Remote Similarity 0.6417 NPC21461
Remote Similarity 0.641 NPC48317
Remote Similarity 0.6393 NPC101350
Remote Similarity 0.6371 NPC122436
Remote Similarity 0.6349 NPC260434
Remote Similarity 0.6336 NPC77101
Remote Similarity 0.6303 NPC130570
Remote Similarity 0.63 NPC103388
Remote Similarity 0.6293 NPC118940
Remote Similarity 0.629 NPC316756
Remote Similarity 0.6267 NPC187558
Remote Similarity 0.6255 NPC102593
Remote Similarity 0.6255 NPC196718
Remote Similarity 0.625 NPC242923
Remote Similarity 0.6245 NPC323969
Remote Similarity 0.623 NPC165964
Remote Similarity 0.6224 NPC107160
Remote Similarity 0.621 NPC148889
Remote Similarity 0.6197 NPC282247
Remote Similarity 0.6188 NPC84853
Remote Similarity 0.6172 NPC53534
Remote Similarity 0.6171 NPC210123
Remote Similarity 0.6154 NPC152620
Remote Similarity 0.6148 NPC470323
Remote Similarity 0.6134 NPC168209
Remote Similarity 0.6129 NPC314281
Remote Similarity 0.6129 NPC40530
Remote Similarity 0.6129 NPC30540
Remote Similarity 0.6128 NPC476287
Remote Similarity 0.6122 NPC267078
Remote Similarity 0.6122 NPC935
Remote Similarity 0.6098 NPC474357
Remote Similarity 0.6096 NPC19872
Remote Similarity 0.6091 NPC257851
Remote Similarity 0.6091 NPC157931
Remote Similarity 0.6087 NPC245816
Remote Similarity 0.6087 NPC476138
Remote Similarity 0.6068 NPC123839
Remote Similarity 0.6067 NPC308906
Remote Similarity 0.6066 NPC66777
Remote Similarity 0.6066 NPC471762
Remote Similarity 0.6063 NPC63971
Remote Similarity 0.6063 NPC91868
Remote Similarity 0.6058 NPC243633
Remote Similarity 0.6058 NPC175150
Remote Similarity 0.6026 NPC176538
Remote Similarity 0.6025 NPC323244
Remote Similarity 0.6017 NPC17305
Remote Similarity 0.6008 NPC208898
Remote Similarity 0.6008 NPC471615
Remote Similarity 0.6 NPC232727
Remote Similarity 0.5991 NPC132539
Remote Similarity 0.5991 NPC77061
Remote Similarity 0.5983 NPC266249
Remote Similarity 0.5977 NPC26543
Remote Similarity 0.5968 NPC180504
Remote Similarity 0.5966 NPC477979
Remote Similarity 0.5966 NPC50562
Remote Similarity 0.5964 NPC313514
Remote Similarity 0.596 NPC240384
Remote Similarity 0.5957 NPC121772
Remote Similarity 0.5957 NPC185782
Remote Similarity 0.5953 NPC56271
Remote Similarity 0.595 NPC60621
Remote Similarity 0.5949 NPC26679
Remote Similarity 0.5944 NPC39370
Remote Similarity 0.5941 NPC67658
Remote Similarity 0.5935 NPC314954
Remote Similarity 0.5932 NPC113369
Remote Similarity 0.5927 NPC207686
Remote Similarity 0.5927 NPC328924
Remote Similarity 0.5927 NPC473186
Remote Similarity 0.5902 NPC229893
Remote Similarity 0.5882 NPC161887
Remote Similarity 0.588 NPC182222
Remote Similarity 0.5877 NPC280638
Remote Similarity 0.587 NPC156003
Remote Similarity 0.587 NPC194740
Remote Similarity 0.5868 NPC288987
Remote Similarity 0.5867 NPC472289
Remote Similarity 0.5866 NPC39092
Remote Similarity 0.5865 NPC167860
Remote Similarity 0.5865 NPC123976
Remote Similarity 0.5863 NPC469554
Remote Similarity 0.5856 NPC270834
Remote Similarity 0.5853 NPC472066
Remote Similarity 0.5853 NPC472031
Remote Similarity 0.5853 NPC472067
Remote Similarity 0.5851 NPC27041
Remote Similarity 0.585 NPC471614
Remote Similarity 0.5847 NPC476465
Remote Similarity 0.5847 NPC287208
Remote Similarity 0.5843 NPC477806
Remote Similarity 0.5843 NPC477795
Remote Similarity 0.5843 NPC477805
Remote Similarity 0.5843 NPC477796
Remote Similarity 0.584 NPC141053
Remote Similarity 0.584 NPC187501
Remote Similarity 0.5837 NPC472068
Remote Similarity 0.5833 NPC15801
Remote Similarity 0.5833 NPC473821
Remote Similarity 0.5833 NPC153452
Remote Similarity 0.583 NPC45190
Remote Similarity 0.5826 NPC467439
Remote Similarity 0.5826 NPC469717
Remote Similarity 0.5813 NPC125597
Remote Similarity 0.5811 NPC219963
Remote Similarity 0.5809 NPC8022
Remote Similarity 0.5809 NPC470799
Remote Similarity 0.5809 NPC36405
Remote Similarity 0.5806 NPC476518
Remote Similarity 0.5805 NPC321428
Remote Similarity 0.5805 NPC249583
Remote Similarity 0.5796 NPC216612
Remote Similarity 0.5792 NPC89508
Remote Similarity 0.5787 NPC472259
Remote Similarity 0.5785 NPC12100
Remote Similarity 0.5785 NPC312645
Remote Similarity 0.5783 NPC69843
Remote Similarity 0.5782 NPC33229
Remote Similarity 0.5782 NPC314222
Remote Similarity 0.5782 NPC196449
Remote Similarity 0.5782 NPC120070
Remote Similarity 0.5781 NPC71238
Remote Similarity 0.5781 NPC82548
Remote Similarity 0.578 NPC54214
Remote Similarity 0.578 NPC121658
Remote Similarity 0.578 NPC14651
Remote Similarity 0.5776 NPC284338
Remote Similarity 0.5773 NPC286195
Remote Similarity 0.5771 NPC472061
Remote Similarity 0.5771 NPC134079
Remote Similarity 0.5763 NPC175602
Remote Similarity 0.5759 NPC284678
Remote Similarity 0.5758 NPC267928
Remote Similarity 0.5758 NPC74153
Remote Similarity 0.5756 NPC174758
Remote Similarity 0.5756 NPC174672
Remote Similarity 0.5755 NPC315411
Remote Similarity 0.5753 NPC111624
Remote Similarity 0.5749 NPC212766
Remote Similarity 0.5749 NPC289423
Remote Similarity 0.5744 NPC177996
Remote Similarity 0.5744 NPC322064
Remote Similarity 0.5744 NPC147983
Remote Similarity 0.5744 NPC62995
Remote Similarity 0.574 NPC266551
Remote Similarity 0.574 NPC118776
Remote Similarity 0.5738 NPC208084
Remote Similarity 0.5737 NPC101543
Remote Similarity 0.5736 NPC178858
Remote Similarity 0.5733 NPC20249
Remote Similarity 0.5728 NPC124276
Remote Similarity 0.5727 NPC296527
Remote Similarity 0.572 NPC472285
Remote Similarity 0.572 NPC305984
Remote Similarity 0.572 NPC75179
Remote Similarity 0.572 NPC223189
Remote Similarity 0.5714 NPC161801
Remote Similarity 0.5714 NPC102755
Remote Similarity 0.5714 NPC329631
Remote Similarity 0.5709 NPC322482
Remote Similarity 0.5708 NPC103361
Remote Similarity 0.5708 NPC146418
Remote Similarity 0.5708 NPC476527
Remote Similarity 0.5708 NPC54981
Remote Similarity 0.5703 NPC478078
Remote Similarity 0.5703 NPC303374
Remote Similarity 0.5702 NPC76748
Remote Similarity 0.5702 NPC472062
Remote Similarity 0.5702 NPC472063
Remote Similarity 0.5702 NPC472069
Remote Similarity 0.5697 NPC131885
Remote Similarity 0.5696 NPC326422
Remote Similarity 0.5696 NPC472064
Remote Similarity 0.5693 NPC23215
Remote Similarity 0.5691 NPC90019
Remote Similarity 0.5691 NPC198503
Remote Similarity 0.5691 NPC473317
Remote Similarity 0.569 NPC61038
Remote Similarity 0.569 NPC472070
Remote Similarity 0.569 NPC106824
Remote Similarity 0.5688 NPC1527

Drug Structure

External Identifiers

TTD   DNAP001381
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3830
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  215.08
ALogP  -0.9833
MLogP  1.9
XLogP  0.608
HDA  5
HBD  2
Rotatable Bonds  3
TPSA  79.63
RO5 Violation  0