Drug Information

Drug ID:  NPD978
Drug Name:  
Molecular Formula:  C13H13N3O
Canonical SMILES:  N#Cc1ccc(cc1)OCCCc1cnc[nH]1
Standard InCHI:  InChI=1S/C13H13N3O/c14-8-11-3-5-13(6-4-11)17-7-1-2-12-9-15-10-16-12/h3-6,9-10H,1-2,7H2,(H,15,16)
Standard InCHIKey:  XQNBJFUWFIHAMW-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD978

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 0.799 NPC113369
Intermediate Similarity 0.7472 NPC282531
Intermediate Similarity 0.7441 NPC17305
Intermediate Similarity 0.7427 NPC242923
Intermediate Similarity 0.7251 NPC12100
Intermediate Similarity 0.725 NPC13880
Intermediate Similarity 0.7225 NPC471603
Intermediate Similarity 0.7183 NPC308906
Intermediate Similarity 0.7157 NPC232727
Intermediate Similarity 0.7121 NPC296527
Intermediate Similarity 0.7115 NPC476465
Intermediate Similarity 0.7108 NPC176538
Intermediate Similarity 0.7108 NPC121772
Intermediate Similarity 0.7085 NPC76748
Intermediate Similarity 0.705 NPC92111
Intermediate Similarity 0.7032 NPC187145
Intermediate Similarity 0.703 NPC280638
Remote Similarity 0.698 NPC307963
Remote Similarity 0.6955 NPC323244
Remote Similarity 0.6942 NPC19872
Remote Similarity 0.6937 NPC160666
Remote Similarity 0.693 NPC477796
Remote Similarity 0.693 NPC477805
Remote Similarity 0.693 NPC477795
Remote Similarity 0.693 NPC477806
Remote Similarity 0.6912 NPC251090
Remote Similarity 0.6887 NPC123976
Remote Similarity 0.6887 NPC167860
Remote Similarity 0.6837 NPC470549
Remote Similarity 0.683 NPC328924
Remote Similarity 0.6806 NPC170114
Remote Similarity 0.6762 NPC245816
Remote Similarity 0.6762 NPC476138
Remote Similarity 0.6743 NPC467439
Remote Similarity 0.6741 NPC115595
Remote Similarity 0.6732 NPC84853
Remote Similarity 0.6712 NPC213530
Remote Similarity 0.6712 NPC193267
Remote Similarity 0.6684 NPC111624
Remote Similarity 0.6681 NPC30540
Remote Similarity 0.6667 NPC54537
Remote Similarity 0.6652 NPC60621
Remote Similarity 0.6651 NPC11464
Remote Similarity 0.6651 NPC285558
Remote Similarity 0.6636 NPC168209
Remote Similarity 0.6636 NPC476287
Remote Similarity 0.6636 NPC250178
Remote Similarity 0.6619 NPC315957
Remote Similarity 0.6606 NPC50511
Remote Similarity 0.6602 NPC324149
Remote Similarity 0.6587 NPC242209
Remote Similarity 0.6584 NPC84478
Remote Similarity 0.6583 NPC96890
Remote Similarity 0.6583 NPC150447
Remote Similarity 0.6569 NPC46580
Remote Similarity 0.6567 NPC316756
Remote Similarity 0.6562 NPC35761
Remote Similarity 0.656 NPC266931
Remote Similarity 0.6549 NPC237978
Remote Similarity 0.6547 NPC243633
Remote Similarity 0.6547 NPC175150
Remote Similarity 0.6535 NPC176127
Remote Similarity 0.6535 NPC220765
Remote Similarity 0.6528 NPC185782
Remote Similarity 0.6524 NPC171393
Remote Similarity 0.6524 NPC295452
Remote Similarity 0.6518 NPC122436
Remote Similarity 0.6518 NPC130570
Remote Similarity 0.6514 NPC316981
Remote Similarity 0.6514 NPC26679
Remote Similarity 0.6502 NPC204717
Remote Similarity 0.6502 NPC310118
Remote Similarity 0.65 NPC184964
Remote Similarity 0.6486 NPC136924
Remote Similarity 0.6484 NPC282247
Remote Similarity 0.6476 NPC267928
Remote Similarity 0.6473 NPC46970
Remote Similarity 0.6471 NPC314002
Remote Similarity 0.6456 NPC472289
Remote Similarity 0.6453 NPC39092
Remote Similarity 0.6442 NPC99666
Remote Similarity 0.6439 NPC171171
Remote Similarity 0.6438 NPC471614
Remote Similarity 0.6432 NPC110151
Remote Similarity 0.6422 NPC284678
Remote Similarity 0.6415 NPC187558
Remote Similarity 0.6393 NPC208284
Remote Similarity 0.6392 NPC300238
Remote Similarity 0.6376 NPC174758
Remote Similarity 0.6372 NPC223427
Remote Similarity 0.6351 NPC288349
Remote Similarity 0.6351 NPC8022
Remote Similarity 0.6351 NPC470799
Remote Similarity 0.6348 NPC260434
Remote Similarity 0.6344 NPC125597
Remote Similarity 0.6343 NPC470500
Remote Similarity 0.6338 NPC18487
Remote Similarity 0.6332 NPC314954
Remote Similarity 0.6332 NPC476518
Remote Similarity 0.633 NPC82548
Remote Similarity 0.6323 NPC238945
Remote Similarity 0.632 NPC469554
Remote Similarity 0.6309 NPC295228
Remote Similarity 0.6301 NPC174672
Remote Similarity 0.63 NPC121658
Remote Similarity 0.63 NPC14651
Remote Similarity 0.6298 NPC224327
Remote Similarity 0.6287 NPC224764
Remote Similarity 0.6283 NPC473317
Remote Similarity 0.6282 NPC235685
Remote Similarity 0.6273 NPC5145
Remote Similarity 0.627 NPC63109
Remote Similarity 0.6267 NPC292958
Remote Similarity 0.6267 NPC475070
Remote Similarity 0.6266 NPC56271
Remote Similarity 0.6256 NPC106937
Remote Similarity 0.6255 NPC101350
Remote Similarity 0.6244 NPC161887
Remote Similarity 0.6233 NPC329747
Remote Similarity 0.6233 NPC50562
Remote Similarity 0.6226 NPC326634
Remote Similarity 0.6225 NPC42979
Remote Similarity 0.6223 NPC180504
Remote Similarity 0.6215 NPC192315
Remote Similarity 0.6215 NPC72211
Remote Similarity 0.6212 NPC102423
Remote Similarity 0.6212 NPC162268
Remote Similarity 0.6209 NPC133140
Remote Similarity 0.6209 NPC195268
Remote Similarity 0.6205 NPC274982
Remote Similarity 0.6205 NPC67658
Remote Similarity 0.6197 NPC70259
Remote Similarity 0.6193 NPC131718
Remote Similarity 0.6188 NPC469592
Remote Similarity 0.6188 NPC471080
Remote Similarity 0.6186 NPC476167
Remote Similarity 0.6186 NPC287437
Remote Similarity 0.6182 NPC287208
Remote Similarity 0.618 NPC101543
Remote Similarity 0.6179 NPC74619
Remote Similarity 0.6174 NPC227908
Remote Similarity 0.6174 NPC153467
Remote Similarity 0.6171 NPC54981
Remote Similarity 0.6169 NPC164664
Remote Similarity 0.6168 NPC156704
Remote Similarity 0.6168 NPC77555
Remote Similarity 0.6165 NPC219963
Remote Similarity 0.6157 NPC329793
Remote Similarity 0.6157 NPC234197
Remote Similarity 0.6157 NPC477019
Remote Similarity 0.615 NPC43787
Remote Similarity 0.615 NPC131017
Remote Similarity 0.615 NPC205934
Remote Similarity 0.6147 NPC162484
Remote Similarity 0.6146 NPC114209
Remote Similarity 0.6143 NPC128084
Remote Similarity 0.6142 NPC230869
Remote Similarity 0.6141 NPC472068
Remote Similarity 0.6135 NPC48938
Remote Similarity 0.6121 NPC156003
Remote Similarity 0.6114 NPC134079
Remote Similarity 0.6111 NPC470204
Remote Similarity 0.6109 NPC475910
Remote Similarity 0.6096 NPC86078
Remote Similarity 0.6091 NPC472067
Remote Similarity 0.6091 NPC472066
Remote Similarity 0.6091 NPC472031
Remote Similarity 0.6087 NPC266551
Remote Similarity 0.6083 NPC315491
Remote Similarity 0.6083 NPC45459
Remote Similarity 0.608 NPC177404
Remote Similarity 0.608 NPC470203
Remote Similarity 0.6079 NPC469594
Remote Similarity 0.6077 NPC163421
Remote Similarity 0.6077 NPC188387
Remote Similarity 0.6054 NPC290689
Remote Similarity 0.6052 NPC66777
Remote Similarity 0.6052 NPC471762
Remote Similarity 0.6049 NPC63971
Remote Similarity 0.6049 NPC91868
Remote Similarity 0.6047 NPC222018
Remote Similarity 0.6044 NPC162530
Remote Similarity 0.6036 NPC71238
Remote Similarity 0.6029 NPC313791
Remote Similarity 0.6028 NPC473821
Remote Similarity 0.6027 NPC475085
Remote Similarity 0.6027 NPC291535
Remote Similarity 0.6027 NPC475112
Remote Similarity 0.6026 NPC323969
Remote Similarity 0.6024 NPC41982
Remote Similarity 0.6021 NPC42483
Remote Similarity 0.6019 NPC74153
Remote Similarity 0.6019 NPC70956
Remote Similarity 0.6019 NPC243834
Remote Similarity 0.6018 NPC476106
Remote Similarity 0.6018 NPC470164
Remote Similarity 0.6018 NPC323345
Remote Similarity 0.601 NPC124276
Remote Similarity 0.601 NPC212742
Remote Similarity 0.6009 NPC80596

Drug Structure

External Identifiers

TTD   DNC001483
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6421295
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  227.11
ALogP  -0.5606
MLogP  2.45
XLogP  2.171
HDA  3
HBD  1
Rotatable Bonds  5
TPSA  61.7
RO5 Violation  0