Drug Information

Drug ID:  NPD9601
Drug Name:  
Molecular Formula:  C9H13N3O4
Canonical SMILES:  OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=N)nc1O
Standard InCHI:  InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
Standard InCHIKey:  CKTSBUTUHBMZGZ-SHYZEUOFSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9601

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 NPC229249
High Similarity 0.9625 NPC190334
High Similarity 0.9625 NPC62927
High Similarity 0.8953 NPC329384
High Similarity 0.8851 NPC6166
High Similarity 0.8851 NPC226769
High Similarity 0.8851 NPC280946
High Similarity 0.875 NPC90240
High Similarity 0.875 NPC120887
High Similarity 0.8652 NPC328779
High Similarity 0.8588 NPC328806
Intermediate Similarity 0.8462 NPC328914
Intermediate Similarity 0.8 NPC106780
Intermediate Similarity 0.7727 NPC89051
Intermediate Similarity 0.7727 NPC43246
Intermediate Similarity 0.7473 NPC315063
Intermediate Similarity 0.7391 NPC324390
Intermediate Similarity 0.7349 NPC315806
Intermediate Similarity 0.7312 NPC322594
Intermediate Similarity 0.7312 NPC320249
Intermediate Similarity 0.7176 NPC469972
Intermediate Similarity 0.7158 NPC17892
Intermediate Similarity 0.7158 NPC36985
Intermediate Similarity 0.7111 NPC112842
Intermediate Similarity 0.7111 NPC71339
Intermediate Similarity 0.7083 NPC73765
Intermediate Similarity 0.7083 NPC283698
Remote Similarity 0.6944 NPC313813
Remote Similarity 0.6882 NPC163352
Remote Similarity 0.6882 NPC210456
Remote Similarity 0.6737 NPC171116
Remote Similarity 0.6705 NPC329077
Remote Similarity 0.6629 NPC325902
Remote Similarity 0.6598 NPC327344
Remote Similarity 0.6465 NPC324516
Remote Similarity 0.6465 NPC318166
Remote Similarity 0.6415 NPC329277
Remote Similarity 0.64 NPC317639
Remote Similarity 0.6311 NPC318142
Remote Similarity 0.6296 NPC149843
Remote Similarity 0.6296 NPC155087
Remote Similarity 0.617 NPC319753
Remote Similarity 0.6146 NPC325723
Remote Similarity 0.6068 NPC245534
Remote Similarity 0.5738 NPC315058
Remote Similarity 0.5673 NPC216278
Remote Similarity 0.5636 NPC314398
Remote Similarity 0.5636 NPC314413
Remote Similarity 0.5636 NPC239705
Remote Similarity 0.5618 NPC316445
Remote Similarity 0.56 NPC313962

Drug Structure

External Identifiers

TTD   DNC014595
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   13711
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  227.09
ALogP  -2.1656
MLogP  1.68
XLogP  -0.005
HDA  7
HBD  4
Rotatable Bonds  5
TPSA  109.37
RO5 Violation  0