Drug Information

Drug ID:  NPD677
Drug Name:  
Molecular Formula:  C12H10F2N2O3
Canonical SMILES:  COc1cc(ccc1OC(F)F)c1ccc(nn1)O
Standard InCHI:  InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
Standard InCHIKey:  HJMQDJPMQIHLPB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD677

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 0.7803 NPC477888
Intermediate Similarity 0.7571 NPC312872
Intermediate Similarity 0.7283 NPC477889
Intermediate Similarity 0.7268 NPC206201
Intermediate Similarity 0.7258 NPC66083
Intermediate Similarity 0.7257 NPC235628
Intermediate Similarity 0.7243 NPC42591
Intermediate Similarity 0.7216 NPC135887
Intermediate Similarity 0.7216 NPC199277
Intermediate Similarity 0.7204 NPC204385
Intermediate Similarity 0.7189 NPC62069
Intermediate Similarity 0.7128 NPC66815
Intermediate Similarity 0.7117 NPC130595
Intermediate Similarity 0.7117 NPC93882
Intermediate Similarity 0.7105 NPC133140
Intermediate Similarity 0.7105 NPC195268
Intermediate Similarity 0.7104 NPC283152
Intermediate Similarity 0.7073 NPC313737
Intermediate Similarity 0.7073 NPC285078
Intermediate Similarity 0.7073 NPC6854
Intermediate Similarity 0.7065 NPC112206
Intermediate Similarity 0.7065 NPC202605
Intermediate Similarity 0.7049 NPC288943
Intermediate Similarity 0.7043 NPC311936
Intermediate Similarity 0.7043 NPC215747
Intermediate Similarity 0.7043 NPC192939
Intermediate Similarity 0.703 NPC218530
Intermediate Similarity 0.7027 NPC265383
Intermediate Similarity 0.7022 NPC177404
Intermediate Similarity 0.7005 NPC119579
Remote Similarity 0.6989 NPC260118
Remote Similarity 0.6983 NPC118511
Remote Similarity 0.6974 NPC4071
Remote Similarity 0.6974 NPC476578
Remote Similarity 0.6974 NPC476582
Remote Similarity 0.6971 NPC26872
Remote Similarity 0.6968 NPC28425
Remote Similarity 0.6951 NPC308885
Remote Similarity 0.6951 NPC255550
Remote Similarity 0.6939 NPC234197
Remote Similarity 0.6919 NPC223427
Remote Similarity 0.6914 NPC301713
Remote Similarity 0.6911 NPC471593
Remote Similarity 0.6909 NPC214869
Remote Similarity 0.6907 NPC472193
Remote Similarity 0.6893 NPC173080
Remote Similarity 0.6884 NPC476581
Remote Similarity 0.6884 NPC16452
Remote Similarity 0.6884 NPC36229
Remote Similarity 0.6871 NPC153990
Remote Similarity 0.6863 NPC266931
Remote Similarity 0.6854 NPC26850
Remote Similarity 0.6853 NPC477019
Remote Similarity 0.6848 NPC114102
Remote Similarity 0.6842 NPC280272
Remote Similarity 0.6842 NPC60553
Remote Similarity 0.6842 NPC61350
Remote Similarity 0.6839 NPC114335
Remote Similarity 0.6839 NPC141915
Remote Similarity 0.6839 NPC280964
Remote Similarity 0.6829 NPC155838
Remote Similarity 0.6827 NPC174049
Remote Similarity 0.6821 NPC185838
Remote Similarity 0.6821 NPC194967
Remote Similarity 0.6814 NPC316981
Remote Similarity 0.6806 NPC219170
Remote Similarity 0.6806 NPC180253
Remote Similarity 0.6798 NPC10875
Remote Similarity 0.6798 NPC10730
Remote Similarity 0.6793 NPC310894
Remote Similarity 0.6788 NPC195749
Remote Similarity 0.6788 NPC469390
Remote Similarity 0.6788 NPC52029
Remote Similarity 0.6788 NPC35961
Remote Similarity 0.6766 NPC304183
Remote Similarity 0.6758 NPC24954
Remote Similarity 0.6757 NPC66573
Remote Similarity 0.6746 NPC131204
Remote Similarity 0.6746 NPC126637
Remote Similarity 0.6746 NPC301050
Remote Similarity 0.6743 NPC321505
Remote Similarity 0.6743 NPC191376
Remote Similarity 0.6743 NPC179825
Remote Similarity 0.6742 NPC275027
Remote Similarity 0.6736 NPC296742
Remote Similarity 0.6736 NPC112676
Remote Similarity 0.6734 NPC31930
Remote Similarity 0.6733 NPC474595
Remote Similarity 0.6733 NPC313189
Remote Similarity 0.6731 NPC473822
Remote Similarity 0.6719 NPC69213
Remote Similarity 0.6718 NPC79293
Remote Similarity 0.6718 NPC279401
Remote Similarity 0.6705 NPC476571
Remote Similarity 0.6705 NPC147390
Remote Similarity 0.6705 NPC246587
Remote Similarity 0.6705 NPC24233
Remote Similarity 0.6705 NPC135538
Remote Similarity 0.6705 NPC428
Remote Similarity 0.6702 NPC276060
Remote Similarity 0.6684 NPC22928
Remote Similarity 0.6684 NPC176127
Remote Similarity 0.6684 NPC224293
Remote Similarity 0.6667 NPC251571
Remote Similarity 0.6667 NPC33902
Remote Similarity 0.6667 NPC207824
Remote Similarity 0.6667 NPC276674
Remote Similarity 0.6667 NPC294249
Remote Similarity 0.6667 NPC186898
Remote Similarity 0.6667 NPC60538
Remote Similarity 0.6667 NPC200888
Remote Similarity 0.6651 NPC204446
Remote Similarity 0.665 NPC202768
Remote Similarity 0.665 NPC296482
Remote Similarity 0.665 NPC53069
Remote Similarity 0.665 NPC135549
Remote Similarity 0.665 NPC203168
Remote Similarity 0.6648 NPC18614
Remote Similarity 0.6648 NPC476151
Remote Similarity 0.6646 NPC183262
Remote Similarity 0.6634 NPC290689
Remote Similarity 0.6634 NPC219664
Remote Similarity 0.6626 NPC13020
Remote Similarity 0.6626 NPC140359
Remote Similarity 0.6619 NPC148409
Remote Similarity 0.6618 NPC162530
Remote Similarity 0.6616 NPC70956
Remote Similarity 0.6616 NPC243834
Remote Similarity 0.6616 NPC224928
Remote Similarity 0.6613 NPC258773
Remote Similarity 0.6609 NPC477890
Remote Similarity 0.6608 NPC14600
Remote Similarity 0.6608 NPC41473
Remote Similarity 0.6608 NPC312770
Remote Similarity 0.6608 NPC160607
Remote Similarity 0.6608 NPC204848
Remote Similarity 0.6604 NPC122463
Remote Similarity 0.6592 NPC76213
Remote Similarity 0.6592 NPC277669
Remote Similarity 0.6592 NPC52475
Remote Similarity 0.6591 NPC161292
Remote Similarity 0.6585 NPC469589
Remote Similarity 0.6582 NPC294244
Remote Similarity 0.6579 NPC168486
Remote Similarity 0.6579 NPC222592
Remote Similarity 0.6573 NPC103379
Remote Similarity 0.6573 NPC477565
Remote Similarity 0.657 NPC299583
Remote Similarity 0.657 NPC96405
Remote Similarity 0.657 NPC171409
Remote Similarity 0.6569 NPC193777
Remote Similarity 0.6564 NPC471314
Remote Similarity 0.6564 NPC471315
Remote Similarity 0.6562 NPC84478
Remote Similarity 0.6557 NPC329837
Remote Similarity 0.6557 NPC216816
Remote Similarity 0.655 NPC280714
Remote Similarity 0.655 NPC287437
Remote Similarity 0.6548 NPC313466
Remote Similarity 0.6536 NPC88249
Remote Similarity 0.6536 NPC151895
Remote Similarity 0.6536 NPC97221
Remote Similarity 0.6536 NPC220858
Remote Similarity 0.6536 NPC192768
Remote Similarity 0.6534 NPC5462
Remote Similarity 0.6532 NPC314113
Remote Similarity 0.6532 NPC314682
Remote Similarity 0.6526 NPC118121
Remote Similarity 0.6524 NPC473513
Remote Similarity 0.652 NPC472111
Remote Similarity 0.6515 NPC131017
Remote Similarity 0.6515 NPC29472
Remote Similarity 0.6513 NPC320088
Remote Similarity 0.6512 NPC254610
Remote Similarity 0.6508 NPC168153
Remote Similarity 0.65 NPC476568
Remote Similarity 0.65 NPC295228
Remote Similarity 0.6495 NPC194040
Remote Similarity 0.6494 NPC474915
Remote Similarity 0.6494 NPC188163
Remote Similarity 0.6494 NPC213206
Remote Similarity 0.6494 NPC328750
Remote Similarity 0.6492 NPC478032
Remote Similarity 0.649 NPC251160
Remote Similarity 0.6488 NPC160193
Remote Similarity 0.6484 NPC278799
Remote Similarity 0.6484 NPC110416
Remote Similarity 0.6484 NPC193949
Remote Similarity 0.6484 NPC207757
Remote Similarity 0.6484 NPC172765
Remote Similarity 0.6484 NPC127674
Remote Similarity 0.6484 NPC249797
Remote Similarity 0.6484 NPC39701
Remote Similarity 0.6484 NPC5238
Remote Similarity 0.6484 NPC469817
Remote Similarity 0.6484 NPC204828
Remote Similarity 0.6484 NPC184026
Remote Similarity 0.6484 NPC189266
Remote Similarity 0.6484 NPC276588
Remote Similarity 0.6484 NPC54379

Drug Structure

External Identifiers

TTD   DNC010474
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5723
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  268.07
ALogP  0.258
MLogP  2.01
XLogP  2.646
HDA  2
HBD  1
Rotatable Bonds  8
TPSA  64.47
RO5 Violation  0