Drug Information

Drug ID:  NPD9183
Drug Name:  
Molecular Formula:  C7H10FN3O2
Canonical SMILES:  NC(C(=O)O)(CF)Cc1cnc[nH]1
Standard InCHI:  InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)
Standard InCHIKey:  AJFGLTPLWPTALJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9183

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 0.9466 NPC18223
High Similarity 0.9466 NPC237812
High Similarity 0.9254 NPC185903
High Similarity 0.9254 NPC286696
High Similarity 0.9231 NPC235501
High Similarity 0.8921 NPC327477
High Similarity 0.8881 NPC126634
High Similarity 0.8797 NPC25465
High Similarity 0.8623 NPC210947
Intermediate Similarity 0.8451 NPC174020
Intermediate Similarity 0.8382 NPC470138
Intermediate Similarity 0.8358 NPC180462
Intermediate Similarity 0.8143 NPC470140
Intermediate Similarity 0.8074 NPC15566
Intermediate Similarity 0.8067 NPC60537
Intermediate Similarity 0.7972 NPC470139
Intermediate Similarity 0.7594 NPC327613
Intermediate Similarity 0.7308 NPC111132
Intermediate Similarity 0.7214 NPC470142
Intermediate Similarity 0.7197 NPC155498
Intermediate Similarity 0.7114 NPC470141
Intermediate Similarity 0.7045 NPC313504
Remote Similarity 0.6767 NPC326248
Remote Similarity 0.6767 NPC187191
Remote Similarity 0.6711 NPC243319
Remote Similarity 0.6641 NPC9639
Remote Similarity 0.6605 NPC282531
Remote Similarity 0.6593 NPC273327
Remote Similarity 0.6484 NPC201900
Remote Similarity 0.625 NPC8590
Remote Similarity 0.6243 NPC477118
Remote Similarity 0.6209 NPC477120
Remote Similarity 0.6181 NPC238945
Remote Similarity 0.618 NPC477119
Remote Similarity 0.6146 NPC323244
Remote Similarity 0.603 NPC282247
Remote Similarity 0.6029 NPC328924
Remote Similarity 0.6012 NPC473646
Remote Similarity 0.601 NPC477419
Remote Similarity 0.601 NPC477417
Remote Similarity 0.5988 NPC124276
Remote Similarity 0.5962 NPC246193
Remote Similarity 0.5951 NPC74306
Remote Similarity 0.5951 NPC315642
Remote Similarity 0.5939 NPC197068
Remote Similarity 0.5918 NPC313547
Remote Similarity 0.5857 NPC69843
Remote Similarity 0.5857 NPC293163
Remote Similarity 0.585 NPC54981
Remote Similarity 0.5806 NPC171393
Remote Similarity 0.5806 NPC295452
Remote Similarity 0.5795 NPC54537
Remote Similarity 0.5779 NPC476524
Remote Similarity 0.5775 NPC62749
Remote Similarity 0.5769 NPC144223
Remote Similarity 0.5734 NPC59314
Remote Similarity 0.5714 NPC203468
Remote Similarity 0.5714 NPC110500
Remote Similarity 0.5714 NPC149155
Remote Similarity 0.5707 NPC473376
Remote Similarity 0.5706 NPC472790
Remote Similarity 0.57 NPC71238
Remote Similarity 0.5695 NPC278549
Remote Similarity 0.5695 NPC68938
Remote Similarity 0.5683 NPC267885
Remote Similarity 0.566 NPC156003
Remote Similarity 0.5659 NPC177996
Remote Similarity 0.5659 NPC147983
Remote Similarity 0.5654 NPC210123
Remote Similarity 0.5638 NPC41958
Remote Similarity 0.5622 NPC126709
Remote Similarity 0.5622 NPC283219
Remote Similarity 0.5622 NPC248041
Remote Similarity 0.56 NPC33229

Drug Structure

External Identifiers

TTD   DIB008446
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   107653
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  187.08
ALogP  -1.1413
MLogP  1.57
XLogP  -2.819
HDA  5
HBD  3
Rotatable Bonds  7
TPSA  92
RO5 Violation  0