Drug Information

Drug ID:  NPD1193
Drug Name:  
Molecular Formula:  C14H10N2O
Canonical SMILES:  c1ccc(cc1)Oc1nncc2c1cccc2
Standard InCHI:  InChI=1S/C14H10N2O/c1-2-7-12(8-3-1)17-14-13-9-5-4-6-11(13)10-15-16-14/h1-10H
Standard InCHIKey:  CSHSXUZQMJVDJY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1193

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 0.7219 NPC477888
Remote Similarity 0.6831 NPC133140
Remote Similarity 0.6831 NPC195268
Remote Similarity 0.6824 NPC177404
Remote Similarity 0.6786 NPC477889
Remote Similarity 0.6746 NPC26850
Remote Similarity 0.672 NPC194967
Remote Similarity 0.6631 NPC473053
Remote Similarity 0.6615 NPC290689
Remote Similarity 0.6614 NPC287437
Remote Similarity 0.6611 NPC470474
Remote Similarity 0.6579 NPC234197
Remote Similarity 0.6579 NPC477019
Remote Similarity 0.6568 NPC26872
Remote Similarity 0.6545 NPC31930
Remote Similarity 0.6536 NPC471314
Remote Similarity 0.6536 NPC471315
Remote Similarity 0.6526 NPC476578
Remote Similarity 0.6526 NPC476582
Remote Similarity 0.6526 NPC4071
Remote Similarity 0.649 NPC43275
Remote Similarity 0.6447 NPC263835
Remote Similarity 0.6443 NPC36229
Remote Similarity 0.6443 NPC16452
Remote Similarity 0.6443 NPC476581
Remote Similarity 0.6436 NPC289786
Remote Similarity 0.6421 NPC267928
Remote Similarity 0.641 NPC470164
Remote Similarity 0.641 NPC323345
Remote Similarity 0.6387 NPC217277
Remote Similarity 0.6381 NPC180504
Remote Similarity 0.6374 NPC222592
Remote Similarity 0.6374 NPC476568
Remote Similarity 0.6374 NPC168486
Remote Similarity 0.6364 NPC471593
Remote Similarity 0.6343 NPC471177
Remote Similarity 0.6343 NPC124542
Remote Similarity 0.6343 NPC59779
Remote Similarity 0.634 NPC471308
Remote Similarity 0.634 NPC289330
Remote Similarity 0.634 NPC53596
Remote Similarity 0.634 NPC17388
Remote Similarity 0.634 NPC160120
Remote Similarity 0.6333 NPC312872
Remote Similarity 0.6332 NPC208284
Remote Similarity 0.6321 NPC176538
Remote Similarity 0.6321 NPC19872
Remote Similarity 0.631 NPC296527
Remote Similarity 0.6307 NPC97367
Remote Similarity 0.6307 NPC118511
Remote Similarity 0.6305 NPC473822
Remote Similarity 0.6301 NPC309982
Remote Similarity 0.6298 NPC288943
Remote Similarity 0.6294 NPC313189
Remote Similarity 0.6294 NPC135549
Remote Similarity 0.6287 NPC477890
Remote Similarity 0.6281 NPC188420
Remote Similarity 0.6277 NPC76748
Remote Similarity 0.6276 NPC285558
Remote Similarity 0.6275 NPC256369
Remote Similarity 0.6271 NPC471178
Remote Similarity 0.6257 NPC476518
Remote Similarity 0.6243 NPC18614
Remote Similarity 0.6243 NPC92111
Remote Similarity 0.6233 NPC186469
Remote Similarity 0.6222 NPC14651
Remote Similarity 0.6222 NPC121658
Remote Similarity 0.6219 NPC171409
Remote Similarity 0.6219 NPC112206
Remote Similarity 0.6219 NPC96405
Remote Similarity 0.6219 NPC296482
Remote Similarity 0.6219 NPC53069
Remote Similarity 0.6219 NPC202768
Remote Similarity 0.6219 NPC251160
Remote Similarity 0.6219 NPC202605
Remote Similarity 0.6216 NPC469831
Remote Similarity 0.6215 NPC473057
Remote Similarity 0.6211 NPC476570
Remote Similarity 0.6207 NPC475269
Remote Similarity 0.6205 NPC314682
Remote Similarity 0.6205 NPC232727
Remote Similarity 0.6203 NPC29477
Remote Similarity 0.6203 NPC61350
Remote Similarity 0.62 NPC26524
Remote Similarity 0.62 NPC470020
Remote Similarity 0.6193 NPC165349
Remote Similarity 0.6193 NPC47059
Remote Similarity 0.6193 NPC118832
Remote Similarity 0.6193 NPC264166
Remote Similarity 0.6193 NPC274291
Remote Similarity 0.6193 NPC329708
Remote Similarity 0.6188 NPC149471
Remote Similarity 0.6188 NPC111624
Remote Similarity 0.6188 NPC271215
Remote Similarity 0.6188 NPC236668
Remote Similarity 0.6185 NPC52475
Remote Similarity 0.6183 NPC469829
Remote Similarity 0.6181 NPC287208
Remote Similarity 0.6181 NPC82548
Remote Similarity 0.6178 NPC307963
Remote Similarity 0.6175 NPC283152
Remote Similarity 0.617 NPC66083
Remote Similarity 0.6168 NPC474915
Remote Similarity 0.6168 NPC188163
Remote Similarity 0.6168 NPC213206
Remote Similarity 0.6168 NPC328750
Remote Similarity 0.6168 NPC470925
Remote Similarity 0.6166 NPC224928
Remote Similarity 0.6164 NPC326801
Remote Similarity 0.6162 NPC206201
Remote Similarity 0.6158 NPC235076
Remote Similarity 0.6158 NPC146976
Remote Similarity 0.6154 NPC247298
Remote Similarity 0.6154 NPC315957
Remote Similarity 0.615 NPC174672
Remote Similarity 0.6149 NPC160193
Remote Similarity 0.6142 NPC476138
Remote Similarity 0.6142 NPC245816
Remote Similarity 0.6141 NPC472168
Remote Similarity 0.6138 NPC241224
Remote Similarity 0.6136 NPC25084
Remote Similarity 0.6136 NPC247639
Remote Similarity 0.6129 NPC176127
Remote Similarity 0.6119 NPC167860
Remote Similarity 0.6119 NPC123976
Remote Similarity 0.6118 NPC303370
Remote Similarity 0.6114 NPC13880
Remote Similarity 0.6108 NPC189724
Remote Similarity 0.6108 NPC162530
Remote Similarity 0.6108 NPC212850
Remote Similarity 0.6108 NPC83289
Remote Similarity 0.6108 NPC476287
Remote Similarity 0.6096 NPC42383
Remote Similarity 0.6094 NPC329541
Remote Similarity 0.609 NPC318357
Remote Similarity 0.6089 NPC24954
Remote Similarity 0.6085 NPC469830
Remote Similarity 0.6082 NPC245974
Remote Similarity 0.6081 NPC153690
Remote Similarity 0.6081 NPC97811
Remote Similarity 0.6076 NPC211218
Remote Similarity 0.6074 NPC471953
Remote Similarity 0.6073 NPC469390
Remote Similarity 0.607 NPC174758
Remote Similarity 0.607 NPC185782
Remote Similarity 0.6068 NPC204446
Remote Similarity 0.6068 NPC100079
Remote Similarity 0.6068 NPC23614
Remote Similarity 0.6067 NPC216816
Remote Similarity 0.6061 NPC475774
Remote Similarity 0.6056 NPC201508
Remote Similarity 0.6047 NPC144863
Remote Similarity 0.6047 NPC95075
Remote Similarity 0.6047 NPC90844
Remote Similarity 0.6047 NPC253883
Remote Similarity 0.6044 NPC252590
Remote Similarity 0.6042 NPC141915
Remote Similarity 0.6042 NPC114335
Remote Similarity 0.6042 NPC280964
Remote Similarity 0.6039 NPC46451
Remote Similarity 0.6038 NPC95733
Remote Similarity 0.6038 NPC62101
Remote Similarity 0.6037 NPC160692
Remote Similarity 0.6032 NPC204385
Remote Similarity 0.6031 NPC251090
Remote Similarity 0.6031 NPC472193
Remote Similarity 0.6029 NPC216612
Remote Similarity 0.6023 NPC315257
Remote Similarity 0.6023 NPC5462
Remote Similarity 0.6023 NPC185838
Remote Similarity 0.602 NPC476465
Remote Similarity 0.6019 NPC473513
Remote Similarity 0.6011 NPC84478
Remote Similarity 0.601 NPC174049
Remote Similarity 0.6 NPC476567
Remote Similarity 0.6 NPC128019
Remote Similarity 0.6 NPC96584
Remote Similarity 0.6 NPC300166
Remote Similarity 0.6 NPC136860
Remote Similarity 0.6 NPC255800
Remote Similarity 0.599 NPC11017
Remote Similarity 0.599 NPC173080
Remote Similarity 0.5989 NPC161887
Remote Similarity 0.5989 NPC473764
Remote Similarity 0.5989 NPC219963
Remote Similarity 0.5989 NPC474798
Remote Similarity 0.5989 NPC314940
Remote Similarity 0.5989 NPC266551
Remote Similarity 0.5988 NPC471316
Remote Similarity 0.5988 NPC290404
Remote Similarity 0.598 NPC26679
Remote Similarity 0.598 NPC469440
Remote Similarity 0.5979 NPC476202
Remote Similarity 0.5977 NPC92541
Remote Similarity 0.5977 NPC219162
Remote Similarity 0.5975 NPC255253
Remote Similarity 0.5975 NPC328267
Remote Similarity 0.5973 NPC146530
Remote Similarity 0.597 NPC193238
Remote Similarity 0.5969 NPC44354

Drug Structure

External Identifiers

TTD   DIB008434
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   613554
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  222.08
ALogP  -0.1541
MLogP  2.67
XLogP  4.987
HDA  2
HBD  0
Rotatable Bonds  2
TPSA  35.01
RO5 Violation  0