Drug Information

Drug ID:  NPD300
Drug Name:  
Molecular Formula:  C10H15N3O3
Canonical SMILES:  OC(=O)CCCC(=NCCc1cnc[nH]1)O
Standard InCHI:  InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)
Standard InCHIKey:  KZIMLUFVKJLCCH-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD300

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 0.888 NPC235501
High Similarity 0.8828 NPC237812
High Similarity 0.8828 NPC18223
High Similarity 0.8769 NPC286696
High Similarity 0.8769 NPC185903
High Similarity 0.8699 NPC15566
High Similarity 0.8644 NPC327613
Intermediate Similarity 0.8444 NPC327477
Intermediate Similarity 0.8438 NPC25465
Intermediate Similarity 0.8244 NPC126634
Intermediate Similarity 0.819 NPC111132
Intermediate Similarity 0.8134 NPC210947
Intermediate Similarity 0.8125 NPC180462
Intermediate Similarity 0.8102 NPC174020
Intermediate Similarity 0.8051 NPC155498
Intermediate Similarity 0.7744 NPC470138
Intermediate Similarity 0.7724 NPC60537
Intermediate Similarity 0.7647 NPC470140
Intermediate Similarity 0.7563 NPC187191
Intermediate Similarity 0.7563 NPC326248
Intermediate Similarity 0.7482 NPC470139
Intermediate Similarity 0.7436 NPC9639
Intermediate Similarity 0.7407 NPC243319
Intermediate Similarity 0.7355 NPC273327
Remote Similarity 0.6667 NPC246193
Remote Similarity 0.6667 NPC282531
Remote Similarity 0.6621 NPC470141
Remote Similarity 0.66 NPC197068
Remote Similarity 0.6569 NPC470142
Remote Similarity 0.6532 NPC313504
Remote Similarity 0.6437 NPC201900
Remote Similarity 0.6418 NPC313547
Remote Similarity 0.64 NPC8590
Remote Similarity 0.6378 NPC293163
Remote Similarity 0.6374 NPC477118
Remote Similarity 0.6337 NPC477120
Remote Similarity 0.631 NPC477119
Remote Similarity 0.6277 NPC68938
Remote Similarity 0.6242 NPC473646
Remote Similarity 0.6231 NPC59314
Remote Similarity 0.6184 NPC315642
Remote Similarity 0.6184 NPC74306
Remote Similarity 0.6159 NPC278549
Remote Similarity 0.6154 NPC237936
Remote Similarity 0.6111 NPC144223
Remote Similarity 0.6103 NPC41958
Remote Similarity 0.6061 NPC476099
Remote Similarity 0.6014 NPC63433
Remote Similarity 0.6014 NPC57279
Remote Similarity 0.5957 NPC252603
Remote Similarity 0.5935 NPC190949
Remote Similarity 0.5899 NPC148385
Remote Similarity 0.5859 NPC51000
Remote Similarity 0.5821 NPC476562
Remote Similarity 0.5817 NPC62151
Remote Similarity 0.5816 NPC240084
Remote Similarity 0.5753 NPC180493
Remote Similarity 0.5752 NPC314646
Remote Similarity 0.5725 NPC312187
Remote Similarity 0.5725 NPC4837
Remote Similarity 0.5724 NPC262926
Remote Similarity 0.5723 NPC42483
Remote Similarity 0.5723 NPC124276
Remote Similarity 0.5714 NPC199790
Remote Similarity 0.5686 NPC61198
Remote Similarity 0.5686 NPC320818
Remote Similarity 0.5672 NPC476561
Remote Similarity 0.5664 NPC158847
Remote Similarity 0.5644 NPC207633
Remote Similarity 0.5641 NPC282247
Remote Similarity 0.5635 NPC238945
Remote Similarity 0.5625 NPC327579
Remote Similarity 0.5621 NPC472790
Remote Similarity 0.5616 NPC323244
Remote Similarity 0.5612 NPC47936
Remote Similarity 0.5606 NPC320256

Drug Structure

External Identifiers

TTD   DIB016312
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  225.11
ALogP  -1.4608
MLogP  1.9
XLogP  -0.031
HDA  6
HBD  3
Rotatable Bonds  9
TPSA  98.57
RO5 Violation  0