Drug Information

Drug ID:  NPD578
Drug Name:  MX2/120
Molecular Formula:  C11H16N4O2
Canonical SMILES:  Cn1c(O)nc2c(c1=O)n(cn2)CC(C)(C)C
Standard InCHI:  InChI=1S/C11H16N4O2/c1-11(2,3)5-15-6-12-8-7(15)9(16)14(4)10(17)13-8/h6H,5H2,1-4H3,(H,13,17)
Standard InCHIKey:  ATDPBUXMNPNXPM-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD578

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 0.9352 NPC47936
High Similarity 0.8991 NPC75131
High Similarity 0.8729 NPC109322
High Similarity 0.8673 NPC256849
High Similarity 0.8655 NPC180493
High Similarity 0.8534 NPC278549
High Similarity 0.8509 NPC303899
Intermediate Similarity 0.812 NPC199790
Intermediate Similarity 0.7934 NPC252603
Intermediate Similarity 0.7899 NPC148385
Intermediate Similarity 0.7744 NPC76544
Intermediate Similarity 0.7744 NPC167285
Intermediate Similarity 0.7744 NPC226184
Intermediate Similarity 0.7705 NPC158847
Intermediate Similarity 0.7227 NPC119133
Intermediate Similarity 0.7153 NPC321052
Intermediate Similarity 0.7119 NPC476561
Remote Similarity 0.6917 NPC10466
Remote Similarity 0.686 NPC476099
Remote Similarity 0.6781 NPC326694
Remote Similarity 0.6721 NPC476562
Remote Similarity 0.6614 NPC41958
Remote Similarity 0.6569 NPC246193
Remote Similarity 0.6454 NPC320818
Remote Similarity 0.6452 NPC476564
Remote Similarity 0.6423 NPC273327
Remote Similarity 0.635 NPC144223
Remote Similarity 0.6341 NPC174114
Remote Similarity 0.6341 NPC87981
Remote Similarity 0.6331 NPC104011
Remote Similarity 0.6316 NPC327579
Remote Similarity 0.624 NPC59314
Remote Similarity 0.6138 NPC33996
Remote Similarity 0.6127 NPC57279
Remote Similarity 0.6096 NPC129756
Remote Similarity 0.6087 NPC248007
Remote Similarity 0.6077 NPC4837
Remote Similarity 0.6077 NPC312187
Remote Similarity 0.6069 NPC470141
Remote Similarity 0.6061 NPC313547
Remote Similarity 0.6054 NPC317821
Remote Similarity 0.6 NPC293163
Remote Similarity 0.5984 NPC51000
Remote Similarity 0.5946 NPC209525
Remote Similarity 0.5946 NPC161659
Remote Similarity 0.5944 NPC470138
Remote Similarity 0.5931 NPC262926
Remote Similarity 0.5924 NPC472833
Remote Similarity 0.589 NPC61198
Remote Similarity 0.5878 NPC210947
Remote Similarity 0.587 NPC139776
Remote Similarity 0.5867 NPC314152
Remote Similarity 0.5867 NPC229974
Remote Similarity 0.5855 NPC189068
Remote Similarity 0.5827 NPC326248
Remote Similarity 0.5827 NPC187191
Remote Similarity 0.5821 NPC327613
Remote Similarity 0.5817 NPC309832
Remote Similarity 0.5817 NPC219313
Remote Similarity 0.5814 NPC18335
Remote Similarity 0.5813 NPC472832
Remote Similarity 0.5813 NPC18308
Remote Similarity 0.5789 NPC89139
Remote Similarity 0.5789 NPC156461
Remote Similarity 0.5789 NPC21448
Remote Similarity 0.5789 NPC107374
Remote Similarity 0.5782 NPC470140
Remote Similarity 0.5772 NPC296437
Remote Similarity 0.5772 NPC470139
Remote Similarity 0.5759 NPC472834
Remote Similarity 0.5755 NPC470142
Remote Similarity 0.5752 NPC164665
Remote Similarity 0.5742 NPC136349
Remote Similarity 0.5733 NPC470266
Remote Similarity 0.5732 NPC325906
Remote Similarity 0.5714 NPC269827
Remote Similarity 0.5714 NPC126634
Remote Similarity 0.5714 NPC320256
Remote Similarity 0.5695 NPC186619
Remote Similarity 0.5687 NPC239737
Remote Similarity 0.5686 NPC317746
Remote Similarity 0.5685 NPC324009
Remote Similarity 0.568 NPC164845
Remote Similarity 0.5677 NPC121222
Remote Similarity 0.5671 NPC324484
Remote Similarity 0.5669 NPC161224
Remote Similarity 0.5658 NPC476528
Remote Similarity 0.5658 NPC8590
Remote Similarity 0.5658 NPC476433
Remote Similarity 0.5649 NPC232408
Remote Similarity 0.5649 NPC64705
Remote Similarity 0.5646 NPC319221
Remote Similarity 0.5633 NPC328479
Remote Similarity 0.5621 NPC318590
Remote Similarity 0.5621 NPC476520
Remote Similarity 0.5621 NPC211820
Remote Similarity 0.5621 NPC251233
Remote Similarity 0.5621 NPC217656
Remote Similarity 0.5621 NPC476522
Remote Similarity 0.5621 NPC476013
Remote Similarity 0.5621 NPC474986
Remote Similarity 0.5613 NPC476408

Drug Structure

External Identifiers

TTD   DIB016054
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  236.13
ALogP  1.4853
MLogP  2.01
XLogP  0.97
HDA  6
HBD  1
Rotatable Bonds  7
TPSA  70.72
RO5 Violation  0