Drug Information

Drug ID:  NPD9628
Drug Name:  
Molecular Formula:  C9H14N4O3
Canonical SMILES:  NCCC(=N[C@@H](C(=O)[O-])Cc1[nH]cnc1)[O-]
Standard InCHI:  InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t7-/m1/s1
Standard InCHIKey:  CQOVPNPJLQNMDC-SSDOTTSWSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9628

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 0.9766 NPC185903
High Similarity 0.9612 NPC286696
High Similarity 0.9531 NPC18223
High Similarity 0.9531 NPC237812
High Similarity 0.9254 NPC327477
High Similarity 0.9141 NPC235501
High Similarity 0.9141 NPC25465
High Similarity 0.9091 NPC210947
High Similarity 0.8931 NPC126634
Intermediate Similarity 0.8489 NPC174020
Intermediate Similarity 0.8444 NPC470140
Intermediate Similarity 0.8421 NPC470138
Intermediate Similarity 0.8397 NPC180462
Intermediate Similarity 0.8345 NPC60537
Intermediate Similarity 0.8261 NPC470139
Intermediate Similarity 0.8106 NPC15566
Intermediate Similarity 0.7891 NPC327613
Intermediate Similarity 0.76 NPC111132
Intermediate Similarity 0.748 NPC155498
Intermediate Similarity 0.7361 NPC470141
Intermediate Similarity 0.7226 NPC470142
Intermediate Similarity 0.7031 NPC187191
Intermediate Similarity 0.7031 NPC326248
Remote Similarity 0.6954 NPC313504
Remote Similarity 0.6905 NPC9639
Remote Similarity 0.6712 NPC243319
Remote Similarity 0.6591 NPC273327
Remote Similarity 0.6398 NPC282531
Remote Similarity 0.6329 NPC197068
Remote Similarity 0.6298 NPC201900
Remote Similarity 0.6173 NPC238945
Remote Similarity 0.6168 NPC124276
Remote Similarity 0.6166 NPC477419
Remote Similarity 0.6166 NPC477417
Remote Similarity 0.6159 NPC246193
Remote Similarity 0.6145 NPC477118
Remote Similarity 0.6139 NPC74306
Remote Similarity 0.6139 NPC8590
Remote Similarity 0.6139 NPC315642
Remote Similarity 0.6111 NPC477120
Remote Similarity 0.608 NPC477119
Remote Similarity 0.6059 NPC323244
Remote Similarity 0.6019 NPC328924
Remote Similarity 0.6014 NPC313547
Remote Similarity 0.6 NPC473646
Remote Similarity 0.6 NPC68938
Remote Similarity 0.5956 NPC293163
Remote Similarity 0.5872 NPC472790
Remote Similarity 0.5859 NPC282247
Remote Similarity 0.5855 NPC144223
Remote Similarity 0.5845 NPC69843
Remote Similarity 0.5827 NPC59314
Remote Similarity 0.5811 NPC252603
Remote Similarity 0.5806 NPC210123
Remote Similarity 0.5786 NPC476099
Remote Similarity 0.5782 NPC278549
Remote Similarity 0.5758 NPC54981
Remote Similarity 0.5753 NPC148385
Remote Similarity 0.5739 NPC290959
Remote Similarity 0.5724 NPC41958
Remote Similarity 0.5721 NPC295452
Remote Similarity 0.5721 NPC171393
Remote Similarity 0.5714 NPC237936
Remote Similarity 0.5696 NPC262926
Remote Similarity 0.5674 NPC54214
Remote Similarity 0.566 NPC320818
Remote Similarity 0.566 NPC61198
Remote Similarity 0.5659 NPC40530
Remote Similarity 0.5659 NPC314281
Remote Similarity 0.5646 NPC63433
Remote Similarity 0.5644 NPC147983
Remote Similarity 0.5644 NPC177996
Remote Similarity 0.5621 NPC207633
Remote Similarity 0.5621 NPC321052
Remote Similarity 0.5612 NPC473376
Remote Similarity 0.5606 NPC71238
Remote Similarity 0.5606 NPC476524
Remote Similarity 0.5606 NPC476525
Remote Similarity 0.5606 NPC116555
Remote Similarity 0.5602 NPC42483

Drug Structure

External Identifiers

TTD   DNAP001421
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23724807
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  224.09
ALogP  -2.7024
MLogP  1.68
XLogP  -4.105
HDA  7
HBD  2
Rotatable Bonds  9
TPSA  130.25
RO5 Violation  0