Drug Information

Drug ID:  NPD9211
Drug Name:  
Molecular Formula:  C7H13N3O6
Canonical SMILES:  O=NN(C(=N[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)C
Standard InCHI:  InChI=1S/C7H13N3O6/c1-10(9-15)7(14)8-6-5(13)4(12)3(11)2-16-6/h3-6,11-13H,2H2,1H3,(H,8,14)/t3-,4-,5+,6+/m0/s1
Standard InCHIKey:  BADMGRJDJPQBLS-UNTFVMJOSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9211

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 0.7917 NPC314968
Intermediate Similarity 0.7917 NPC314772
Intermediate Similarity 0.7361 NPC315806
Remote Similarity 0.6667 NPC316445
Remote Similarity 0.6486 NPC327753
Remote Similarity 0.6486 NPC327486
Remote Similarity 0.6486 NPC223174
Remote Similarity 0.641 NPC329077
Remote Similarity 0.6353 NPC328806
Remote Similarity 0.625 NPC224624
Remote Similarity 0.6235 NPC62927
Remote Similarity 0.6235 NPC190334
Remote Similarity 0.6232 NPC170172
Remote Similarity 0.6176 NPC293551
Remote Similarity 0.6125 NPC325902
Remote Similarity 0.6071 NPC229249
Remote Similarity 0.6049 NPC316807
Remote Similarity 0.6024 NPC319753
Remote Similarity 0.589 NPC471419
Remote Similarity 0.589 NPC163134
Remote Similarity 0.5882 NPC275727
Remote Similarity 0.587 NPC90240
Remote Similarity 0.5867 NPC291650
Remote Similarity 0.5867 NPC129100
Remote Similarity 0.5867 NPC322801
Remote Similarity 0.5862 NPC163352
Remote Similarity 0.5862 NPC210456
Remote Similarity 0.5857 NPC204709
Remote Similarity 0.5775 NPC193593
Remote Similarity 0.5775 NPC143809
Remote Similarity 0.5775 NPC290106
Remote Similarity 0.5775 NPC76726
Remote Similarity 0.5761 NPC6166
Remote Similarity 0.5761 NPC226769
Remote Similarity 0.5761 NPC280946
Remote Similarity 0.5753 NPC2432
Remote Similarity 0.5753 NPC69669
Remote Similarity 0.5753 NPC218150
Remote Similarity 0.5753 NPC22774
Remote Similarity 0.5753 NPC306462
Remote Similarity 0.5753 NPC150680
Remote Similarity 0.5747 NPC89051
Remote Similarity 0.5747 NPC43246
Remote Similarity 0.5733 NPC303798
Remote Similarity 0.5733 NPC286851
Remote Similarity 0.5733 NPC315980
Remote Similarity 0.5699 NPC120887
Remote Similarity 0.5698 NPC112842
Remote Similarity 0.5698 NPC71339
Remote Similarity 0.5684 NPC328914
Remote Similarity 0.5638 NPC328779
Remote Similarity 0.5632 NPC325723
Remote Similarity 0.56 NPC198341
Remote Similarity 0.56 NPC142290
Remote Similarity 0.56 NPC471892
Remote Similarity 0.56 NPC223386
Remote Similarity 0.56 NPC75435
Remote Similarity 0.56 NPC471780
Remote Similarity 0.56 NPC233034

Drug Structure

External Identifiers

TTD   DIB009528
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   208900
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  235.08
ALogP  -1.6722
MLogP  1.24
XLogP  -1.665
HDA  7
HBD  4
Rotatable Bonds  8
TPSA  135.18
RO5 Violation  0