Drug Information

Drug ID:  NPD2392
Drug Name:  
Molecular Formula:  C17H16N8
Canonical SMILES:  NC(=N)c1ccc2c(c1)[nH]c(n2)Cc1nc2c([nH]1)cc(cc2)C(=N)N
Standard InCHI:  InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
Standard InCHIKey:  QZKOOEFIMWKZPK-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2392

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
High Similarity 0.9013 NPC114209
Intermediate Similarity 0.8355 NPC216159
Intermediate Similarity 0.8221 NPC300238
Intermediate Similarity 0.7702 NPC42483
Intermediate Similarity 0.7485 NPC470203
Intermediate Similarity 0.7469 NPC284635
Intermediate Similarity 0.7427 NPC470204
Intermediate Similarity 0.7394 NPC204141
Intermediate Similarity 0.7345 NPC317054
Intermediate Similarity 0.7256 NPC115611
Intermediate Similarity 0.7225 NPC469308
Intermediate Similarity 0.7193 NPC476219
Intermediate Similarity 0.7193 NPC476297
Intermediate Similarity 0.7178 NPC125746
Intermediate Similarity 0.715 NPC267811
Intermediate Similarity 0.7143 NPC317105
Intermediate Similarity 0.7126 NPC122141
Intermediate Similarity 0.7092 NPC116555
Intermediate Similarity 0.7089 NPC250361
Intermediate Similarity 0.7081 NPC475450
Intermediate Similarity 0.7081 NPC179365
Intermediate Similarity 0.7059 NPC282531
Intermediate Similarity 0.7041 NPC288838
Intermediate Similarity 0.7037 NPC473930
Intermediate Similarity 0.7035 NPC325903
Intermediate Similarity 0.7029 NPC229173
Intermediate Similarity 0.7018 NPC53947
Intermediate Similarity 0.7 NPC473762
Remote Similarity 0.6988 NPC312092
Remote Similarity 0.6957 NPC473587
Remote Similarity 0.6957 NPC307191
Remote Similarity 0.6943 NPC41174
Remote Similarity 0.6941 NPC63545
Remote Similarity 0.6935 NPC476341
Remote Similarity 0.6923 NPC280852
Remote Similarity 0.6919 NPC471609
Remote Similarity 0.6914 NPC475428
Remote Similarity 0.6901 NPC201380
Remote Similarity 0.6901 NPC469811
Remote Similarity 0.6901 NPC179787
Remote Similarity 0.6875 NPC474880
Remote Similarity 0.6875 NPC221786
Remote Similarity 0.6875 NPC475990
Remote Similarity 0.686 NPC321911
Remote Similarity 0.6854 NPC247987
Remote Similarity 0.6848 NPC198988
Remote Similarity 0.6842 NPC143872
Remote Similarity 0.6818 NPC216643
Remote Similarity 0.6813 NPC314557
Remote Similarity 0.6811 NPC16659
Remote Similarity 0.681 NPC22079
Remote Similarity 0.6807 NPC325252
Remote Similarity 0.6807 NPC218268
Remote Similarity 0.6798 NPC253687
Remote Similarity 0.6796 NPC474897
Remote Similarity 0.6786 NPC88097
Remote Similarity 0.6782 NPC471603
Remote Similarity 0.678 NPC92796
Remote Similarity 0.678 NPC135141
Remote Similarity 0.6757 NPC265710
Remote Similarity 0.6749 NPC282247
Remote Similarity 0.6746 NPC59084
Remote Similarity 0.6742 NPC44773
Remote Similarity 0.6742 NPC215584
Remote Similarity 0.6739 NPC315715
Remote Similarity 0.6736 NPC195314
Remote Similarity 0.6724 NPC33421
Remote Similarity 0.6714 NPC267078
Remote Similarity 0.6714 NPC935
Remote Similarity 0.6706 NPC473868
Remote Similarity 0.6706 NPC63157
Remote Similarity 0.6705 NPC120070
Remote Similarity 0.6705 NPC477134
Remote Similarity 0.6704 NPC225018
Remote Similarity 0.6703 NPC473380
Remote Similarity 0.6703 NPC240088
Remote Similarity 0.6682 NPC474357
Remote Similarity 0.6682 NPC187145
Remote Similarity 0.6667 NPC470323
Remote Similarity 0.6667 NPC8104
Remote Similarity 0.6667 NPC71238
Remote Similarity 0.6648 NPC232798
Remote Similarity 0.6647 NPC2949
Remote Similarity 0.6645 NPC143156
Remote Similarity 0.663 NPC477611
Remote Similarity 0.6629 NPC236711
Remote Similarity 0.6615 NPC231536
Remote Similarity 0.6614 NPC108011
Remote Similarity 0.6609 NPC21605
Remote Similarity 0.6608 NPC88121
Remote Similarity 0.6573 NPC184476
Remote Similarity 0.6571 NPC124005
Remote Similarity 0.6569 NPC54981
Remote Similarity 0.6568 NPC105127
Remote Similarity 0.6564 NPC75999
Remote Similarity 0.655 NPC469768
Remote Similarity 0.655 NPC469780
Remote Similarity 0.655 NPC469783
Remote Similarity 0.655 NPC469761
Remote Similarity 0.655 NPC469784
Remote Similarity 0.655 NPC469767
Remote Similarity 0.655 NPC469779
Remote Similarity 0.6543 NPC88110
Remote Similarity 0.6542 NPC69843
Remote Similarity 0.6532 NPC242556
Remote Similarity 0.6512 NPC469766
Remote Similarity 0.6509 NPC96102
Remote Similarity 0.6503 NPC49217
Remote Similarity 0.65 NPC318065
Remote Similarity 0.65 NPC56765
Remote Similarity 0.65 NPC206819
Remote Similarity 0.6497 NPC469975
Remote Similarity 0.6497 NPC470233
Remote Similarity 0.6494 NPC470440
Remote Similarity 0.6492 NPC15102
Remote Similarity 0.6492 NPC99939
Remote Similarity 0.6492 NPC308931
Remote Similarity 0.6491 NPC73767
Remote Similarity 0.6491 NPC110126
Remote Similarity 0.6486 NPC82331
Remote Similarity 0.6477 NPC288445
Remote Similarity 0.6471 NPC84911
Remote Similarity 0.6471 NPC474958
Remote Similarity 0.6467 NPC82295
Remote Similarity 0.6462 NPC130570
Remote Similarity 0.6452 NPC208060
Remote Similarity 0.6448 NPC274229
Remote Similarity 0.6444 NPC286427
Remote Similarity 0.6442 NPC122718
Remote Similarity 0.644 NPC21429
Remote Similarity 0.6436 NPC59269
Remote Similarity 0.6432 NPC97343
Remote Similarity 0.6425 NPC38736
Remote Similarity 0.6421 NPC477891
Remote Similarity 0.6412 NPC261195
Remote Similarity 0.6412 NPC29886
Remote Similarity 0.6409 NPC41257
Remote Similarity 0.6398 NPC476686
Remote Similarity 0.6398 NPC476688
Remote Similarity 0.6398 NPC105758
Remote Similarity 0.6393 NPC271734
Remote Similarity 0.6393 NPC90723
Remote Similarity 0.6384 NPC37548
Remote Similarity 0.6378 NPC314058
Remote Similarity 0.6378 NPC316359
Remote Similarity 0.6378 NPC316018
Remote Similarity 0.6378 NPC278874
Remote Similarity 0.6378 NPC315617
Remote Similarity 0.6375 NPC162689
Remote Similarity 0.6375 NPC54102
Remote Similarity 0.6373 NPC17273
Remote Similarity 0.6373 NPC135601
Remote Similarity 0.6373 NPC141612
Remote Similarity 0.6364 NPC129042
Remote Similarity 0.6359 NPC17751
Remote Similarity 0.6359 NPC280864
Remote Similarity 0.6358 NPC279081
Remote Similarity 0.6354 NPC299594
Remote Similarity 0.6347 NPC158055
Remote Similarity 0.6343 NPC156003
Remote Similarity 0.633 NPC471579
Remote Similarity 0.6328 NPC470111
Remote Similarity 0.6322 NPC197068
Remote Similarity 0.6321 NPC473189
Remote Similarity 0.6312 NPC81561
Remote Similarity 0.6307 NPC314372
Remote Similarity 0.6306 NPC314141
Remote Similarity 0.6304 NPC162799
Remote Similarity 0.6296 NPC215519
Remote Similarity 0.6292 NPC2272
Remote Similarity 0.6286 NPC190296
Remote Similarity 0.6284 NPC473320
Remote Similarity 0.6283 NPC314919
Remote Similarity 0.6277 NPC252572
Remote Similarity 0.6277 NPC161861
Remote Similarity 0.6271 NPC478186
Remote Similarity 0.627 NPC195507
Remote Similarity 0.627 NPC2165
Remote Similarity 0.6269 NPC472294
Remote Similarity 0.6264 NPC76982
Remote Similarity 0.6264 NPC230002
Remote Similarity 0.6263 NPC474180
Remote Similarity 0.6263 NPC326422
Remote Similarity 0.6263 NPC188821
Remote Similarity 0.6257 NPC471943
Remote Similarity 0.6257 NPC194411
Remote Similarity 0.6257 NPC148592
Remote Similarity 0.6257 NPC105818
Remote Similarity 0.6257 NPC24678
Remote Similarity 0.6257 NPC280548
Remote Similarity 0.625 NPC144114
Remote Similarity 0.625 NPC295452
Remote Similarity 0.625 NPC148140
Remote Similarity 0.625 NPC39092
Remote Similarity 0.625 NPC171393
Remote Similarity 0.625 NPC16667
Remote Similarity 0.6243 NPC470507
Remote Similarity 0.6243 NPC471458
Remote Similarity 0.622 NPC294620
Remote Similarity 0.6218 NPC470205

Drug Structure

External Identifiers

TTD   DNC000273
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   2387
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  332.15
ALogP  -2.082
MLogP  2.45
XLogP  2.216
HDA  8
HBD  6
Rotatable Bonds  6
TPSA  157.1
RO5 Violation  1