Drug Information

Drug ID:  NPD995
Drug Name:  
Molecular Formula:  C13H14N2O
Canonical SMILES:  OC1CCCc2c1c(=N)c1c([nH]2)cccc1
Standard InCHI:  InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)
Standard InCHIKey:  HLVVITIHAZBPKB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD995

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 0.7737 NPC476689
Intermediate Similarity 0.7737 NPC476685
Intermediate Similarity 0.7737 NPC476687
Intermediate Similarity 0.76 NPC302790
Intermediate Similarity 0.752 NPC37584
Intermediate Similarity 0.7519 NPC205652
Intermediate Similarity 0.7518 NPC197680
Intermediate Similarity 0.7518 NPC259098
Intermediate Similarity 0.75 NPC184437
Intermediate Similarity 0.7299 NPC325013
Intermediate Similarity 0.7255 NPC141353
Intermediate Similarity 0.7176 NPC314141
Intermediate Similarity 0.7121 NPC470550
Intermediate Similarity 0.7092 NPC226662
Intermediate Similarity 0.7081 NPC34508
Intermediate Similarity 0.7047 NPC472103
Intermediate Similarity 0.7039 NPC318086
Intermediate Similarity 0.7032 NPC285469
Intermediate Similarity 0.7021 NPC101372
Intermediate Similarity 0.7015 NPC147957
Intermediate Similarity 0.7012 NPC472443
Remote Similarity 0.6968 NPC470507
Remote Similarity 0.6963 NPC313449
Remote Similarity 0.6954 NPC264589
Remote Similarity 0.695 NPC476950
Remote Similarity 0.6937 NPC54988
Remote Similarity 0.6933 NPC311330
Remote Similarity 0.6933 NPC189812
Remote Similarity 0.6933 NPC329688
Remote Similarity 0.6928 NPC314394
Remote Similarity 0.6917 NPC187036
Remote Similarity 0.6909 NPC270009
Remote Similarity 0.6894 NPC317430
Remote Similarity 0.6887 NPC242556
Remote Similarity 0.6886 NPC472444
Remote Similarity 0.6863 NPC237649
Remote Similarity 0.6863 NPC300596
Remote Similarity 0.6859 NPC471458
Remote Similarity 0.6855 NPC16667
Remote Similarity 0.6852 NPC126481
Remote Similarity 0.6848 NPC326575
Remote Similarity 0.6838 NPC192209
Remote Similarity 0.6835 NPC230869
Remote Similarity 0.6826 NPC192270
Remote Similarity 0.6818 NPC37548
Remote Similarity 0.6807 NPC72980
Remote Similarity 0.6797 NPC178681
Remote Similarity 0.6797 NPC161292
Remote Similarity 0.6792 NPC279918
Remote Similarity 0.6791 NPC296163
Remote Similarity 0.679 NPC154293
Remote Similarity 0.6786 NPC283130
Remote Similarity 0.6786 NPC328683
Remote Similarity 0.6779 NPC243162
Remote Similarity 0.6774 NPC475763
Remote Similarity 0.677 NPC470508
Remote Similarity 0.6768 NPC474409
Remote Similarity 0.6768 NPC472123
Remote Similarity 0.6766 NPC198339
Remote Similarity 0.6755 NPC60553
Remote Similarity 0.6752 NPC207726
Remote Similarity 0.675 NPC47298
Remote Similarity 0.675 NPC315214
Remote Similarity 0.675 NPC85651
Remote Similarity 0.675 NPC282231
Remote Similarity 0.6747 NPC293472
Remote Similarity 0.6727 NPC472586
Remote Similarity 0.671 NPC124005
Remote Similarity 0.671 NPC288445
Remote Similarity 0.6709 NPC469785
Remote Similarity 0.6708 NPC102423
Remote Similarity 0.6708 NPC32028
Remote Similarity 0.669 NPC474926
Remote Similarity 0.669 NPC474479
Remote Similarity 0.6689 NPC472241
Remote Similarity 0.6687 NPC63751
Remote Similarity 0.6687 NPC473320
Remote Similarity 0.6686 NPC19679
Remote Similarity 0.6686 NPC472108
Remote Similarity 0.6686 NPC472110
Remote Similarity 0.6686 NPC472109
Remote Similarity 0.6686 NPC139291
Remote Similarity 0.6667 NPC469762
Remote Similarity 0.6667 NPC259545
Remote Similarity 0.6667 NPC97525
Remote Similarity 0.6646 NPC38736
Remote Similarity 0.6646 NPC280548
Remote Similarity 0.6646 NPC476231
Remote Similarity 0.6646 NPC472117
Remote Similarity 0.6626 NPC474561
Remote Similarity 0.6626 NPC49954
Remote Similarity 0.6625 NPC36495
Remote Similarity 0.6625 NPC67056
Remote Similarity 0.6624 NPC153769
Remote Similarity 0.6623 NPC472100
Remote Similarity 0.6621 NPC194562
Remote Similarity 0.6606 NPC470498
Remote Similarity 0.6606 NPC158129
Remote Similarity 0.6605 NPC159319
Remote Similarity 0.6605 NPC311276
Remote Similarity 0.6603 NPC187951
Remote Similarity 0.6599 NPC256893
Remote Similarity 0.6591 NPC79618
Remote Similarity 0.6587 NPC288785
Remote Similarity 0.6585 NPC78154
Remote Similarity 0.6584 NPC472102
Remote Similarity 0.6584 NPC131718
Remote Similarity 0.6584 NPC309531
Remote Similarity 0.6582 NPC471132
Remote Similarity 0.6581 NPC129042
Remote Similarity 0.6571 NPC179605
Remote Similarity 0.6571 NPC279385
Remote Similarity 0.6569 NPC288232
Remote Similarity 0.6562 NPC123241
Remote Similarity 0.6562 NPC469428
Remote Similarity 0.6558 NPC472242
Remote Similarity 0.6558 NPC470824
Remote Similarity 0.6556 NPC472243
Remote Similarity 0.6552 NPC278451
Remote Similarity 0.655 NPC97584
Remote Similarity 0.6548 NPC151939
Remote Similarity 0.6543 NPC293458
Remote Similarity 0.6531 NPC22079
Remote Similarity 0.6528 NPC250476
Remote Similarity 0.6525 NPC103292
Remote Similarity 0.6519 NPC184161
Remote Similarity 0.6516 NPC159856
Remote Similarity 0.6509 NPC99043
Remote Similarity 0.6509 NPC88363
Remote Similarity 0.6509 NPC218594
Remote Similarity 0.6509 NPC232340
Remote Similarity 0.6503 NPC40779
Remote Similarity 0.65 NPC184476
Remote Similarity 0.6494 NPC46413
Remote Similarity 0.6491 NPC163055
Remote Similarity 0.6491 NPC212535
Remote Similarity 0.6488 NPC203754
Remote Similarity 0.6488 NPC150048
Remote Similarity 0.6488 NPC24594
Remote Similarity 0.6488 NPC472122
Remote Similarity 0.6481 NPC68650
Remote Similarity 0.6481 NPC27904
Remote Similarity 0.6479 NPC268534
Remote Similarity 0.6478 NPC259644
Remote Similarity 0.6478 NPC469765
Remote Similarity 0.6478 NPC469786
Remote Similarity 0.6478 NPC73952
Remote Similarity 0.6478 NPC469760
Remote Similarity 0.6478 NPC25008
Remote Similarity 0.6478 NPC469763
Remote Similarity 0.6471 NPC300688
Remote Similarity 0.6471 NPC478032
Remote Similarity 0.6467 NPC313791
Remote Similarity 0.6463 NPC316746
Remote Similarity 0.646 NPC299594
Remote Similarity 0.6457 NPC206967
Remote Similarity 0.6457 NPC95783
Remote Similarity 0.6453 NPC190007
Remote Similarity 0.645 NPC59269
Remote Similarity 0.6447 NPC242933
Remote Similarity 0.6443 NPC253476
Remote Similarity 0.6442 NPC472121
Remote Similarity 0.6438 NPC212376
Remote Similarity 0.6438 NPC80597
Remote Similarity 0.6438 NPC211572
Remote Similarity 0.6438 NPC70922
Remote Similarity 0.6438 NPC75540
Remote Similarity 0.6433 NPC302191
Remote Similarity 0.6429 NPC476483
Remote Similarity 0.6425 NPC232130
Remote Similarity 0.6424 NPC166667
Remote Similarity 0.6424 NPC287358
Remote Similarity 0.642 NPC84508
Remote Similarity 0.6416 NPC94943
Remote Similarity 0.6412 NPC176199
Remote Similarity 0.6412 NPC215795
Remote Similarity 0.6412 NPC133261
Remote Similarity 0.641 NPC146370
Remote Similarity 0.6405 NPC186284
Remote Similarity 0.6405 NPC22082
Remote Similarity 0.6402 NPC194640
Remote Similarity 0.6402 NPC292143
Remote Similarity 0.6402 NPC139506
Remote Similarity 0.6398 NPC477157
Remote Similarity 0.6398 NPC10730
Remote Similarity 0.6398 NPC10875
Remote Similarity 0.6398 NPC477156
Remote Similarity 0.6397 NPC275410
Remote Similarity 0.6395 NPC176127
Remote Similarity 0.6395 NPC472245
Remote Similarity 0.6395 NPC48938
Remote Similarity 0.6387 NPC136002
Remote Similarity 0.6386 NPC201700
Remote Similarity 0.6383 NPC162689
Remote Similarity 0.6383 NPC54102
Remote Similarity 0.6374 NPC187827
Remote Similarity 0.6374 NPC472105
Remote Similarity 0.637 NPC250361
Remote Similarity 0.6369 NPC205403
Remote Similarity 0.6369 NPC242209

Drug Structure

External Identifiers

TTD   DNC003711
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3655
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  214.11
ALogP  -1.5317
MLogP  2.56
XLogP  2.274
HDA  3
HBD  3
Rotatable Bonds  1
TPSA  56.11
RO5 Violation  0