Drug Information

Drug ID:  NPD1197
Drug Name:  
Molecular Formula:  C14H10N4O
Canonical SMILES:  N#Cc1cc(c(nc1O)C)c1ccc2n(c1)ccn2
Standard InCHI:  InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)
Standard InCHIKey:  JPAWFIIYTJQOKW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1197

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 0.8325 NPC472289
Intermediate Similarity 0.801 NPC471603
Intermediate Similarity 0.7842 NPC317054
Intermediate Similarity 0.7639 NPC130570
Intermediate Similarity 0.7522 NPC39092
Intermediate Similarity 0.7409 NPC164664
Intermediate Similarity 0.7382 NPC97367
Intermediate Similarity 0.7371 NPC242923
Intermediate Similarity 0.7358 NPC278874
Intermediate Similarity 0.7343 NPC476167
Intermediate Similarity 0.7333 NPC208060
Intermediate Similarity 0.733 NPC103687
Intermediate Similarity 0.733 NPC132631
Intermediate Similarity 0.7321 NPC211813
Intermediate Similarity 0.7295 NPC192315
Intermediate Similarity 0.7286 NPC53144
Intermediate Similarity 0.7282 NPC105758
Intermediate Similarity 0.7282 NPC476688
Intermediate Similarity 0.7282 NPC476686
Intermediate Similarity 0.7252 NPC2497
Intermediate Similarity 0.7251 NPC475070
Intermediate Similarity 0.722 NPC324149
Intermediate Similarity 0.7217 NPC171393
Intermediate Similarity 0.7217 NPC476124
Intermediate Similarity 0.7217 NPC476121
Intermediate Similarity 0.7217 NPC295452
Intermediate Similarity 0.7204 NPC200836
Intermediate Similarity 0.7202 NPC304926
Intermediate Similarity 0.7202 NPC476041
Intermediate Similarity 0.72 NPC477891
Intermediate Similarity 0.7192 NPC254762
Intermediate Similarity 0.7188 NPC25899
Intermediate Similarity 0.7114 NPC144114
Intermediate Similarity 0.7083 NPC85273
Intermediate Similarity 0.7079 NPC48938
Intermediate Similarity 0.7064 NPC282247
Intermediate Similarity 0.7062 NPC48192
Intermediate Similarity 0.7062 NPC224632
Intermediate Similarity 0.7059 NPC213530
Intermediate Similarity 0.7059 NPC308906
Intermediate Similarity 0.7059 NPC193267
Intermediate Similarity 0.7019 NPC329541
Intermediate Similarity 0.7013 NPC30540
Intermediate Similarity 0.7009 NPC472259
Remote Similarity 0.6991 NPC107160
Remote Similarity 0.699 NPC471178
Remote Similarity 0.6982 NPC250178
Remote Similarity 0.6974 NPC471177
Remote Similarity 0.6974 NPC124542
Remote Similarity 0.6974 NPC59779
Remote Similarity 0.6967 NPC212213
Remote Similarity 0.6952 NPC242209
Remote Similarity 0.693 NPC470500
Remote Similarity 0.6929 NPC63109
Remote Similarity 0.6927 NPC5145
Remote Similarity 0.6916 NPC57398
Remote Similarity 0.6901 NPC74619
Remote Similarity 0.6901 NPC176538
Remote Similarity 0.69 NPC111624
Remote Similarity 0.69 NPC471294
Remote Similarity 0.6893 NPC171171
Remote Similarity 0.6878 NPC204717
Remote Similarity 0.6869 NPC232727
Remote Similarity 0.6856 NPC116622
Remote Similarity 0.6849 NPC167860
Remote Similarity 0.6849 NPC123976
Remote Similarity 0.6845 NPC314002
Remote Similarity 0.6835 NPC82548
Remote Similarity 0.6829 NPC220765
Remote Similarity 0.6821 NPC129721
Remote Similarity 0.682 NPC472066
Remote Similarity 0.682 NPC472031
Remote Similarity 0.682 NPC472067
Remote Similarity 0.6808 NPC474916
Remote Similarity 0.6808 NPC239954
Remote Similarity 0.6806 NPC245816
Remote Similarity 0.6806 NPC476138
Remote Similarity 0.6804 NPC174758
Remote Similarity 0.6796 NPC284678
Remote Similarity 0.6779 NPC46580
Remote Similarity 0.6777 NPC198673
Remote Similarity 0.6769 NPC6215
Remote Similarity 0.6768 NPC473057
Remote Similarity 0.6761 NPC267928
Remote Similarity 0.6753 NPC21461
Remote Similarity 0.6753 NPC160666
Remote Similarity 0.6746 NPC230805
Remote Similarity 0.6745 NPC280638
Remote Similarity 0.673 NPC99666
Remote Similarity 0.6727 NPC174672
Remote Similarity 0.672 NPC60553
Remote Similarity 0.6716 NPC314940
Remote Similarity 0.6716 NPC473764
Remote Similarity 0.6713 NPC54537
Remote Similarity 0.6701 NPC84508
Remote Similarity 0.6696 NPC470799
Remote Similarity 0.6696 NPC8022
Remote Similarity 0.6695 NPC477861
Remote Similarity 0.6683 NPC158129
Remote Similarity 0.6681 NPC476451
Remote Similarity 0.6667 NPC156003
Remote Similarity 0.6667 NPC203754
Remote Similarity 0.6667 NPC131718
Remote Similarity 0.6667 NPC472068
Remote Similarity 0.6667 NPC19872
Remote Similarity 0.6667 NPC470204
Remote Similarity 0.6667 NPC150048
Remote Similarity 0.6652 NPC214980
Remote Similarity 0.6651 NPC168911
Remote Similarity 0.6636 NPC469308
Remote Similarity 0.6634 NPC184964
Remote Similarity 0.6633 NPC225018
Remote Similarity 0.6633 NPC470203
Remote Similarity 0.6632 NPC470111
Remote Similarity 0.6622 NPC274982
Remote Similarity 0.6618 NPC266551
Remote Similarity 0.6618 NPC161887
Remote Similarity 0.6618 NPC219963
Remote Similarity 0.6617 NPC108469
Remote Similarity 0.6617 NPC49217
Remote Similarity 0.6606 NPC287208
Remote Similarity 0.6605 NPC77555
Remote Similarity 0.6602 NPC232340
Remote Similarity 0.6601 NPC14651
Remote Similarity 0.6601 NPC121658
Remote Similarity 0.6598 NPC282531
Remote Similarity 0.6593 NPC12100
Remote Similarity 0.659 NPC249040
Remote Similarity 0.6587 NPC133306
Remote Similarity 0.658 NPC60006
Remote Similarity 0.6577 NPC476116
Remote Similarity 0.6575 NPC77101
Remote Similarity 0.6575 NPC475774
Remote Similarity 0.6574 NPC265576
Remote Similarity 0.657 NPC24864
Remote Similarity 0.6568 NPC295228
Remote Similarity 0.6553 NPC96890
Remote Similarity 0.6553 NPC326575
Remote Similarity 0.6552 NPC476518
Remote Similarity 0.655 NPC60621
Remote Similarity 0.655 NPC47298
Remote Similarity 0.655 NPC473317
Remote Similarity 0.655 NPC315214
Remote Similarity 0.655 NPC310118
Remote Similarity 0.6549 NPC62995
Remote Similarity 0.6548 NPC476219
Remote Similarity 0.6544 NPC287437
Remote Similarity 0.6542 NPC477805
Remote Similarity 0.6542 NPC477796
Remote Similarity 0.6542 NPC477806
Remote Similarity 0.6542 NPC477795
Remote Similarity 0.6537 NPC245348
Remote Similarity 0.6535 NPC56233
Remote Similarity 0.6535 NPC48317
Remote Similarity 0.6533 NPC293487
Remote Similarity 0.6533 NPC476287
Remote Similarity 0.6524 NPC314954
Remote Similarity 0.6522 NPC72980
Remote Similarity 0.652 NPC27041
Remote Similarity 0.6518 NPC54981
Remote Similarity 0.6517 NPC159319
Remote Similarity 0.6517 NPC102423
Remote Similarity 0.6517 NPC32028
Remote Similarity 0.6517 NPC478182
Remote Similarity 0.6516 NPC475841
Remote Similarity 0.6516 NPC474145
Remote Similarity 0.6513 NPC41679
Remote Similarity 0.6509 NPC224327
Remote Similarity 0.6505 NPC134586
Remote Similarity 0.6502 NPC185782
Remote Similarity 0.65 NPC122141
Remote Similarity 0.6495 NPC161292
Remote Similarity 0.6493 NPC62749
Remote Similarity 0.6489 NPC112206
Remote Similarity 0.6489 NPC128084
Remote Similarity 0.6489 NPC202605
Remote Similarity 0.6488 NPC259545
Remote Similarity 0.6486 NPC166492
Remote Similarity 0.6486 NPC473362
Remote Similarity 0.6481 NPC323244
Remote Similarity 0.6481 NPC13880
Remote Similarity 0.648 NPC40070
Remote Similarity 0.6479 NPC134079
Remote Similarity 0.6478 NPC470502
Remote Similarity 0.6473 NPC11464
Remote Similarity 0.6473 NPC211997
Remote Similarity 0.6471 NPC470505
Remote Similarity 0.6466 NPC125597
Remote Similarity 0.6462 NPC201380
Remote Similarity 0.6462 NPC179787
Remote Similarity 0.6459 NPC314394
Remote Similarity 0.6458 NPC81175
Remote Similarity 0.6457 NPC477111
Remote Similarity 0.6457 NPC116555
Remote Similarity 0.6452 NPC156704
Remote Similarity 0.645 NPC470501
Remote Similarity 0.6447 NPC469975
Remote Similarity 0.6441 NPC207686
Remote Similarity 0.6441 NPC477113
Remote Similarity 0.6441 NPC472111

Drug Structure

External Identifiers

TTD   DNC001058
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4593
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  250.09
ALogP  0.0271
MLogP  2.45
XLogP  1.515
HDA  4
HBD  1
Rotatable Bonds  3
TPSA  74.21
RO5 Violation  0