Drug Information

Drug ID:  NPD244
Drug Name:  
Molecular Formula:  C10H13N3O4
Canonical SMILES:  OCC1=C[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)nc1O
Standard InCHI:  InChI=1S/C10H13N3O4/c11-7-1-2-13(10(17)12-7)6-3-5(4-14)8(15)9(6)16/h1-3,6,8-9,14-16H,4H2,(H2,11,12,17)/t6-,8-,9+/m1/s1
Standard InCHIKey:  DUJGMZAICVPCBJ-VDAHYXPESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD244

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 0.7228 NPC62927
Intermediate Similarity 0.7228 NPC190334
Remote Similarity 0.699 NPC328806
Remote Similarity 0.6931 NPC229249
Remote Similarity 0.6759 NPC6166
Remote Similarity 0.6759 NPC280946
Remote Similarity 0.6759 NPC226769
Remote Similarity 0.6697 NPC90240
Remote Similarity 0.6697 NPC120887
Remote Similarity 0.6636 NPC328779
Remote Similarity 0.6518 NPC328914
Remote Similarity 0.64 NPC245534
Remote Similarity 0.6364 NPC329384
Remote Similarity 0.626 NPC313813
Remote Similarity 0.6202 NPC315058
Remote Similarity 0.6168 NPC43246
Remote Similarity 0.6168 NPC89051
Remote Similarity 0.61 NPC314678
Remote Similarity 0.6087 NPC315170
Remote Similarity 0.6061 NPC313962
Remote Similarity 0.5981 NPC228638
Remote Similarity 0.5963 NPC163352
Remote Similarity 0.5963 NPC210456
Remote Similarity 0.5905 NPC314762
Remote Similarity 0.5888 NPC106780
Remote Similarity 0.5856 NPC316186
Remote Similarity 0.5789 NPC17892
Remote Similarity 0.5789 NPC36985
Remote Similarity 0.576 NPC478024
Remote Similarity 0.575 NPC55336
Remote Similarity 0.5739 NPC73765
Remote Similarity 0.5739 NPC283698
Remote Similarity 0.5738 NPC313272
Remote Similarity 0.5738 NPC319537
Remote Similarity 0.5714 NPC315063
Remote Similarity 0.5688 NPC71339
Remote Similarity 0.5688 NPC112842
Remote Similarity 0.5673 NPC217095
Remote Similarity 0.5673 NPC264417
Remote Similarity 0.5656 NPC471259
Remote Similarity 0.5652 NPC318142
Remote Similarity 0.5639 NPC36254
Remote Similarity 0.561 NPC315426
Remote Similarity 0.56 NPC251122

Drug Structure

External Identifiers

TTD   DNC000499
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   72828
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  239.09
ALogP  -2.0942
MLogP  1.79
XLogP  -0.335
HDA  7
HBD  5
Rotatable Bonds  6
TPSA  120.37
RO5 Violation  0