Drug Information

Drug ID:  NPD458
Drug Name:  
Molecular Formula:  C11H11N3O
Canonical SMILES:  COc1cc(=[NH2+])cnn1c1ccccc1
Standard InCHI:  InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1
Standard InCHIKey:  VXROHTDSRBRJLN-UHFFFAOYSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD458

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 0.7596 NPC92689
Intermediate Similarity 0.7087 NPC15839
Intermediate Similarity 0.7087 NPC134825
Intermediate Similarity 0.7059 NPC307456
Remote Similarity 0.6991 NPC326792
Remote Similarity 0.6952 NPC229477
Remote Similarity 0.6911 NPC313449
Remote Similarity 0.687 NPC474430
Remote Similarity 0.686 NPC314141
Remote Similarity 0.6721 NPC187036
Remote Similarity 0.6721 NPC296163
Remote Similarity 0.6639 NPC20322
Remote Similarity 0.6583 NPC302790
Remote Similarity 0.6508 NPC192209
Remote Similarity 0.6486 NPC78154
Remote Similarity 0.6471 NPC301874
Remote Similarity 0.646 NPC476483
Remote Similarity 0.64 NPC271732
Remote Similarity 0.6391 NPC476950
Remote Similarity 0.6356 NPC291610
Remote Similarity 0.6349 NPC288232
Remote Similarity 0.6333 NPC313362
Remote Similarity 0.6325 NPC75496
Remote Similarity 0.6325 NPC213774
Remote Similarity 0.6324 NPC476689
Remote Similarity 0.6324 NPC476685
Remote Similarity 0.6324 NPC476687
Remote Similarity 0.6311 NPC164802
Remote Similarity 0.6311 NPC231655
Remote Similarity 0.6269 NPC469949
Remote Similarity 0.6232 NPC184437
Remote Similarity 0.6214 NPC66775
Remote Similarity 0.6204 NPC22079
Remote Similarity 0.6204 NPC53044
Remote Similarity 0.6161 NPC297532
Remote Similarity 0.6142 NPC205652
Remote Similarity 0.6133 NPC120070
Remote Similarity 0.6127 NPC104049
Remote Similarity 0.6124 NPC31651
Remote Similarity 0.6116 NPC275467
Remote Similarity 0.6102 NPC317642
Remote Similarity 0.6094 NPC143156
Remote Similarity 0.609 NPC328683
Remote Similarity 0.609 NPC283130
Remote Similarity 0.6074 NPC250476
Remote Similarity 0.6053 NPC476160
Remote Similarity 0.6043 NPC256893
Remote Similarity 0.6016 NPC24060
Remote Similarity 0.6 NPC470127
Remote Similarity 0.6 NPC148140
Remote Similarity 0.5985 NPC279385
Remote Similarity 0.5985 NPC179605
Remote Similarity 0.5984 NPC328877
Remote Similarity 0.5971 NPC282398
Remote Similarity 0.5959 NPC136002
Remote Similarity 0.5959 NPC190296
Remote Similarity 0.5954 NPC81561
Remote Similarity 0.595 NPC83987
Remote Similarity 0.5942 NPC9856
Remote Similarity 0.5942 NPC472245
Remote Similarity 0.5942 NPC89490
Remote Similarity 0.594 NPC103292
Remote Similarity 0.5938 NPC57051
Remote Similarity 0.5938 NPC264782
Remote Similarity 0.5929 NPC262295
Remote Similarity 0.5926 NPC46358
Remote Similarity 0.5923 NPC125416
Remote Similarity 0.5913 NPC191444
Remote Similarity 0.5912 NPC478079
Remote Similarity 0.5909 NPC177684
Remote Similarity 0.5909 NPC291962
Remote Similarity 0.5906 NPC27802
Remote Similarity 0.5899 NPC475105
Remote Similarity 0.5899 NPC475090
Remote Similarity 0.5899 NPC329896
Remote Similarity 0.5878 NPC314372
Remote Similarity 0.5877 NPC111233
Remote Similarity 0.5877 NPC30445
Remote Similarity 0.5874 NPC287358
Remote Similarity 0.5867 NPC37548
Remote Similarity 0.5865 NPC258531
Remote Similarity 0.5865 NPC161956
Remote Similarity 0.5865 NPC317564
Remote Similarity 0.5865 NPC112373
Remote Similarity 0.5862 NPC2823
Remote Similarity 0.5862 NPC471574
Remote Similarity 0.5862 NPC104483
Remote Similarity 0.5855 NPC471132
Remote Similarity 0.5852 NPC41174
Remote Similarity 0.5845 NPC300299
Remote Similarity 0.584 NPC37584
Remote Similarity 0.584 NPC76327
Remote Similarity 0.584 NPC434
Remote Similarity 0.584 NPC79618
Remote Similarity 0.5839 NPC146373
Remote Similarity 0.5839 NPC245244
Remote Similarity 0.5839 NPC166424
Remote Similarity 0.5833 NPC125746
Remote Similarity 0.5833 NPC84911
Remote Similarity 0.5827 NPC226662
Remote Similarity 0.5826 NPC173991
Remote Similarity 0.5826 NPC176858
Remote Similarity 0.5826 NPC315403
Remote Similarity 0.5822 NPC238499
Remote Similarity 0.5821 NPC215519
Remote Similarity 0.5821 NPC257490
Remote Similarity 0.5817 NPC470507
Remote Similarity 0.5816 NPC101165
Remote Similarity 0.5816 NPC208022
Remote Similarity 0.5811 NPC242556
Remote Similarity 0.5806 NPC313810
Remote Similarity 0.5804 NPC198988
Remote Similarity 0.5804 NPC325599
Remote Similarity 0.5794 NPC76540
Remote Similarity 0.5789 NPC226143
Remote Similarity 0.5789 NPC91958
Remote Similarity 0.5789 NPC117032
Remote Similarity 0.5789 NPC54102
Remote Similarity 0.5789 NPC162689
Remote Similarity 0.5786 NPC231382
Remote Similarity 0.5782 NPC277157
Remote Similarity 0.5778 NPC182570
Remote Similarity 0.5778 NPC265605
Remote Similarity 0.5778 NPC48564
Remote Similarity 0.5775 NPC91615
Remote Similarity 0.5772 NPC470440
Remote Similarity 0.5772 NPC178681
Remote Similarity 0.5772 NPC159856
Remote Similarity 0.5769 NPC470550
Remote Similarity 0.5766 NPC27740
Remote Similarity 0.5766 NPC474926
Remote Similarity 0.5764 NPC325252
Remote Similarity 0.5764 NPC261195
Remote Similarity 0.5764 NPC29886
Remote Similarity 0.5764 NPC96102
Remote Similarity 0.5762 NPC187951
Remote Similarity 0.5755 NPC471311
Remote Similarity 0.5755 NPC471313
Remote Similarity 0.5755 NPC150863
Remote Similarity 0.5753 NPC110126
Remote Similarity 0.5753 NPC73767
Remote Similarity 0.5748 NPC255721
Remote Similarity 0.5733 NPC143872
Remote Similarity 0.5732 NPC177404
Remote Similarity 0.5732 NPC282231
Remote Similarity 0.5724 NPC314102
Remote Similarity 0.5724 NPC105818
Remote Similarity 0.5724 NPC251722
Remote Similarity 0.5724 NPC24678
Remote Similarity 0.5724 NPC105127
Remote Similarity 0.5714 NPC471458
Remote Similarity 0.5714 NPC280807
Remote Similarity 0.5714 NPC314431
Remote Similarity 0.5714 NPC469761
Remote Similarity 0.5714 NPC264580
Remote Similarity 0.5714 NPC469784
Remote Similarity 0.5714 NPC469780
Remote Similarity 0.5714 NPC469767
Remote Similarity 0.5714 NPC313823
Remote Similarity 0.5714 NPC470498
Remote Similarity 0.5714 NPC38736
Remote Similarity 0.5714 NPC469779
Remote Similarity 0.5714 NPC469783
Remote Similarity 0.5714 NPC469768
Remote Similarity 0.5704 NPC82295
Remote Similarity 0.5704 NPC471322
Remote Similarity 0.5703 NPC9336
Remote Similarity 0.5703 NPC226914
Remote Similarity 0.5695 NPC471957
Remote Similarity 0.5694 NPC475707
Remote Similarity 0.5694 NPC122542
Remote Similarity 0.5693 NPC290094
Remote Similarity 0.5688 NPC12857
Remote Similarity 0.5683 NPC250361
Remote Similarity 0.5682 NPC84268
Remote Similarity 0.5678 NPC108800
Remote Similarity 0.5677 NPC285469
Remote Similarity 0.5677 NPC51054
Remote Similarity 0.5676 NPC469766
Remote Similarity 0.5674 NPC473587
Remote Similarity 0.5672 NPC143603
Remote Similarity 0.5669 NPC279918
Remote Similarity 0.5667 NPC467188
Remote Similarity 0.5667 NPC285731
Remote Similarity 0.5664 NPC297584
Remote Similarity 0.5662 NPC39818
Remote Similarity 0.5658 NPC124005
Remote Similarity 0.5655 NPC328029
Remote Similarity 0.5652 NPC43655
Remote Similarity 0.5652 NPC122718
Remote Similarity 0.5652 NPC473031
Remote Similarity 0.5649 NPC469765
Remote Similarity 0.5649 NPC73952
Remote Similarity 0.5649 NPC259644
Remote Similarity 0.5649 NPC469763
Remote Similarity 0.5649 NPC469786
Remote Similarity 0.5649 NPC469760
Remote Similarity 0.5649 NPC25008
Remote Similarity 0.5638 NPC42483
Remote Similarity 0.5635 NPC473498

Drug Structure

External Identifiers

TTD   DIB007546
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  202.10
ALogP  -0.8263
MLogP  2.23
XLogP  3.026
HDA  3
HBD  1
Rotatable Bonds  3
TPSA  50.42
RO5 Violation  0