Drug Information

Drug ID:  NPD443
Drug Name:  
Molecular Formula:  C11H10N2O2
Canonical SMILES:  Cc1cccc(c1)Oc1cnc(nc1)O
Standard InCHI:  InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)
Standard InCHIKey:  HJQILFPVRNHTIG-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD443

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 0.7249 NPC230805
Intermediate Similarity 0.7049 NPC164664
Intermediate Similarity 0.7005 NPC30540
Remote Similarity 0.6891 NPC472289
Remote Similarity 0.6776 NPC224632
Remote Similarity 0.6753 NPC254762
Remote Similarity 0.6739 NPC118511
Remote Similarity 0.6738 NPC252590
Remote Similarity 0.6728 NPC160666
Remote Similarity 0.672 NPC278874
Remote Similarity 0.67 NPC475774
Remote Similarity 0.6684 NPC314940
Remote Similarity 0.6684 NPC473764
Remote Similarity 0.6667 NPC144114
Remote Similarity 0.6651 NPC476287
Remote Similarity 0.6651 NPC308906
Remote Similarity 0.665 NPC267928
Remote Similarity 0.6649 NPC476688
Remote Similarity 0.6649 NPC105758
Remote Similarity 0.6649 NPC476686
Remote Similarity 0.6637 NPC472068
Remote Similarity 0.6635 NPC242923
Remote Similarity 0.6618 NPC245816
Remote Similarity 0.6618 NPC476138
Remote Similarity 0.66 NPC473053
Remote Similarity 0.6595 NPC177404
Remote Similarity 0.6579 NPC472031
Remote Similarity 0.6579 NPC472066
Remote Similarity 0.6579 NPC472067
Remote Similarity 0.6578 NPC477795
Remote Similarity 0.6578 NPC477806
Remote Similarity 0.6578 NPC477805
Remote Similarity 0.6578 NPC477796
Remote Similarity 0.6564 NPC42591
Remote Similarity 0.655 NPC56271
Remote Similarity 0.6538 NPC185782
Remote Similarity 0.6526 NPC208060
Remote Similarity 0.6509 NPC8022
Remote Similarity 0.6509 NPC470799
Remote Similarity 0.6507 NPC113369
Remote Similarity 0.6505 NPC47059
Remote Similarity 0.6505 NPC274291
Remote Similarity 0.6505 NPC264166
Remote Similarity 0.6505 NPC118832
Remote Similarity 0.6505 NPC165349
Remote Similarity 0.6505 NPC329708
Remote Similarity 0.6502 NPC287437
Remote Similarity 0.65 NPC289786
Remote Similarity 0.6495 NPC470474
Remote Similarity 0.6493 NPC162530
Remote Similarity 0.648 NPC20249
Remote Similarity 0.6471 NPC19872
Remote Similarity 0.6471 NPC97367
Remote Similarity 0.6452 NPC130570
Remote Similarity 0.645 NPC195268
Remote Similarity 0.645 NPC133140
Remote Similarity 0.6449 NPC173080
Remote Similarity 0.6445 NPC26679
Remote Similarity 0.6436 NPC471178
Remote Similarity 0.6418 NPC307963
Remote Similarity 0.6417 NPC59779
Remote Similarity 0.6417 NPC124542
Remote Similarity 0.6417 NPC471177
Remote Similarity 0.641 NPC219963
Remote Similarity 0.641 NPC266551
Remote Similarity 0.641 NPC161887
Remote Similarity 0.641 NPC477891
Remote Similarity 0.6402 NPC12100
Remote Similarity 0.6394 NPC470164
Remote Similarity 0.6394 NPC323345
Remote Similarity 0.6393 NPC132631
Remote Similarity 0.6393 NPC103687
Remote Similarity 0.6383 NPC263439
Remote Similarity 0.6383 NPC473057
Remote Similarity 0.638 NPC115595
Remote Similarity 0.6345 NPC284559
Remote Similarity 0.6343 NPC250178
Remote Similarity 0.6337 NPC226202
Remote Similarity 0.6333 NPC287208
Remote Similarity 0.6326 NPC473513
Remote Similarity 0.6324 NPC224928
Remote Similarity 0.6305 NPC280638
Remote Similarity 0.6302 NPC14651
Remote Similarity 0.6302 NPC121658
Remote Similarity 0.63 NPC296527
Remote Similarity 0.6279 NPC288349
Remote Similarity 0.6275 NPC251090
Remote Similarity 0.6274 NPC290689
Remote Similarity 0.6269 NPC76748
Remote Similarity 0.6267 NPC17565
Remote Similarity 0.6256 NPC216612
Remote Similarity 0.6256 NPC476465
Remote Similarity 0.6256 NPC477111
Remote Similarity 0.625 NPC476518
Remote Similarity 0.625 NPC66083
Remote Similarity 0.6238 NPC92111
Remote Similarity 0.6237 NPC63562
Remote Similarity 0.6232 NPC176538
Remote Similarity 0.6232 NPC315957
Remote Similarity 0.6232 NPC477019
Remote Similarity 0.6228 NPC471614
Remote Similarity 0.6227 NPC65277
Remote Similarity 0.6215 NPC471603
Remote Similarity 0.6209 NPC193238
Remote Similarity 0.6205 NPC288943
Remote Similarity 0.6202 NPC31930
Remote Similarity 0.6195 NPC194967
Remote Similarity 0.6193 NPC168486
Remote Similarity 0.6193 NPC222592
Remote Similarity 0.619 NPC324203
Remote Similarity 0.619 NPC322976
Remote Similarity 0.619 NPC63338
Remote Similarity 0.6184 NPC476582
Remote Similarity 0.6184 NPC476578
Remote Similarity 0.6184 NPC476167
Remote Similarity 0.6184 NPC4071
Remote Similarity 0.6183 NPC26872
Remote Similarity 0.6176 NPC475190
Remote Similarity 0.6173 NPC283152
Remote Similarity 0.6172 NPC470678
Remote Similarity 0.6171 NPC174421
Remote Similarity 0.617 NPC132680
Remote Similarity 0.617 NPC269919
Remote Similarity 0.6167 NPC318935
Remote Similarity 0.6162 NPC474798
Remote Similarity 0.6161 NPC477113
Remote Similarity 0.6154 NPC471323
Remote Similarity 0.6154 NPC234197
Remote Similarity 0.615 NPC180504
Remote Similarity 0.6147 NPC473822
Remote Similarity 0.6146 NPC108469
Remote Similarity 0.6137 NPC161801
Remote Similarity 0.6136 NPC17305
Remote Similarity 0.6135 NPC192315
Remote Similarity 0.6119 NPC292958
Remote Similarity 0.6117 NPC315257
Remote Similarity 0.6114 NPC36229
Remote Similarity 0.6114 NPC476581
Remote Similarity 0.6114 NPC16452
Remote Similarity 0.6108 NPC3715
Remote Similarity 0.6103 NPC82548
Remote Similarity 0.6103 NPC111624
Remote Similarity 0.6098 NPC329541
Remote Similarity 0.6095 NPC66815
Remote Similarity 0.6092 NPC471321
Remote Similarity 0.6092 NPC471306
Remote Similarity 0.6087 NPC220523
Remote Similarity 0.6085 NPC26850
Remote Similarity 0.608 NPC118776
Remote Similarity 0.6071 NPC312872
Remote Similarity 0.6065 NPC112206
Remote Similarity 0.6065 NPC202605
Remote Similarity 0.6061 NPC472168
Remote Similarity 0.6059 NPC110741
Remote Similarity 0.6058 NPC127085
Remote Similarity 0.6048 NPC232727
Remote Similarity 0.6042 NPC211187
Remote Similarity 0.6042 NPC150447
Remote Similarity 0.604 NPC61350
Remote Similarity 0.6038 NPC210256
Remote Similarity 0.6034 NPC171393
Remote Similarity 0.6034 NPC295452
Remote Similarity 0.6028 NPC18348
Remote Similarity 0.6009 NPC316756
Remote Similarity 0.6009 NPC304183
Remote Similarity 0.6009 NPC50511
Remote Similarity 0.6 NPC187145
Remote Similarity 0.6 NPC256828
Remote Similarity 0.6 NPC121772
Remote Similarity 0.599 NPC314002
Remote Similarity 0.5982 NPC477110
Remote Similarity 0.5981 NPC313189
Remote Similarity 0.5981 NPC239954
Remote Similarity 0.598 NPC42979
Remote Similarity 0.598 NPC44354
Remote Similarity 0.598 NPC242928
Remote Similarity 0.5976 NPC256369
Remote Similarity 0.5972 NPC470020
Remote Similarity 0.5972 NPC219664
Remote Similarity 0.5972 NPC470586
Remote Similarity 0.5972 NPC188420
Remote Similarity 0.5965 NPC469554
Remote Similarity 0.5965 NPC101543
Remote Similarity 0.5963 NPC266931
Remote Similarity 0.5962 NPC285558
Remote Similarity 0.596 NPC224764
Remote Similarity 0.5952 NPC128823
Remote Similarity 0.5945 NPC208284
Remote Similarity 0.5943 NPC212125
Remote Similarity 0.5942 NPC230403
Remote Similarity 0.5942 NPC198673
Remote Similarity 0.5942 NPC84853
Remote Similarity 0.5941 NPC320394
Remote Similarity 0.5941 NPC204717
Remote Similarity 0.5938 NPC25899
Remote Similarity 0.5938 NPC322482
Remote Similarity 0.5936 NPC282531
Remote Similarity 0.5935 NPC472111
Remote Similarity 0.5931 NPC206251
Remote Similarity 0.5931 NPC74382

Drug Structure

External Identifiers

TTD   DIB015684
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   39065
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  202.07
ALogP  0.0276
MLogP  2.23
XLogP  2.423
HDA  2
HBD  1
Rotatable Bonds  4
TPSA  55.24
RO5 Violation  0