Drug Information

Drug ID:  NPD465
Drug Name:  
Molecular Formula:  C11H11N5OS
Canonical SMILES:  Nc1[nH]c2c(c1Cc1cscc1)[nH]c(=N)[nH]c2=O
Standard InCHI:  InChI=1S/C11H11N5OS/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7/h1-2,4,14H,3,12H2,(H3,13,15,16,17)
Standard InCHIKey:  QQMYLWYFXGDKRG-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD465

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 0.7177 NPC116555
Intermediate Similarity 0.7098 NPC252572
Intermediate Similarity 0.7026 NPC151635
Remote Similarity 0.6991 NPC267811
Remote Similarity 0.6816 NPC21429
Remote Similarity 0.675 NPC88110
Remote Similarity 0.6749 NPC141612
Remote Similarity 0.6749 NPC17273
Remote Similarity 0.6749 NPC135601
Remote Similarity 0.665 NPC324091
Remote Similarity 0.6634 NPC191415
Remote Similarity 0.6618 NPC133003
Remote Similarity 0.6601 NPC102755
Remote Similarity 0.6594 NPC935
Remote Similarity 0.6594 NPC267078
Remote Similarity 0.6565 NPC474357
Remote Similarity 0.655 NPC470323
Remote Similarity 0.6512 NPC317701
Remote Similarity 0.6495 NPC469308
Remote Similarity 0.6493 NPC79356
Remote Similarity 0.6493 NPC102592
Remote Similarity 0.6485 NPC473380
Remote Similarity 0.6485 NPC240088
Remote Similarity 0.6482 NPC471943
Remote Similarity 0.6476 NPC326422
Remote Similarity 0.6453 NPC265710
Remote Similarity 0.6429 NPC477418
Remote Similarity 0.6429 NPC477420
Remote Similarity 0.6422 NPC243850
Remote Similarity 0.6422 NPC16659
Remote Similarity 0.6414 NPC115232
Remote Similarity 0.64 NPC48317
Remote Similarity 0.6394 NPC23476
Remote Similarity 0.6394 NPC477415
Remote Similarity 0.6394 NPC474259
Remote Similarity 0.6378 NPC474492
Remote Similarity 0.6345 NPC100104
Remote Similarity 0.6345 NPC470680
Remote Similarity 0.6329 NPC477003
Remote Similarity 0.6313 NPC214106
Remote Similarity 0.6308 NPC167710
Remote Similarity 0.6302 NPC114209
Remote Similarity 0.6298 NPC476341
Remote Similarity 0.6287 NPC469976
Remote Similarity 0.6279 NPC474389
Remote Similarity 0.6268 NPC476527
Remote Similarity 0.6262 NPC164228
Remote Similarity 0.6256 NPC161861
Remote Similarity 0.625 NPC282247
Remote Similarity 0.6244 NPC284775
Remote Similarity 0.6226 NPC476460
Remote Similarity 0.621 NPC138562
Remote Similarity 0.6209 NPC473666
Remote Similarity 0.6205 NPC473218
Remote Similarity 0.6205 NPC470702
Remote Similarity 0.6202 NPC470205
Remote Similarity 0.6202 NPC117027
Remote Similarity 0.62 NPC73687
Remote Similarity 0.6184 NPC314281
Remote Similarity 0.6184 NPC40530
Remote Similarity 0.6178 NPC470703
Remote Similarity 0.6176 NPC314557
Remote Similarity 0.6175 NPC237414
Remote Similarity 0.6168 NPC225622
Remote Similarity 0.6168 NPC221726
Remote Similarity 0.6168 NPC477414
Remote Similarity 0.6168 NPC19342
Remote Similarity 0.6164 NPC469716
Remote Similarity 0.6154 NPC471191
Remote Similarity 0.6154 NPC472861
Remote Similarity 0.6154 NPC184932
Remote Similarity 0.6133 NPC471194
Remote Similarity 0.6133 NPC471193
Remote Similarity 0.6132 NPC103119
Remote Similarity 0.6126 NPC129412
Remote Similarity 0.6126 NPC58268
Remote Similarity 0.6126 NPC114033
Remote Similarity 0.6126 NPC101130
Remote Similarity 0.6123 NPC147983
Remote Similarity 0.6123 NPC177996
Remote Similarity 0.6119 NPC206148
Remote Similarity 0.6119 NPC274981
Remote Similarity 0.6117 NPC315715
Remote Similarity 0.6114 NPC63571
Remote Similarity 0.6114 NPC204141
Remote Similarity 0.6109 NPC132539
Remote Similarity 0.6095 NPC285923
Remote Similarity 0.6093 NPC474180
Remote Similarity 0.6093 NPC188821
Remote Similarity 0.6093 NPC304203
Remote Similarity 0.6091 NPC295021
Remote Similarity 0.6091 NPC106757
Remote Similarity 0.6089 NPC233380
Remote Similarity 0.6089 NPC71132
Remote Similarity 0.6085 NPC310633
Remote Similarity 0.6083 NPC475286
Remote Similarity 0.6083 NPC141454
Remote Similarity 0.6083 NPC174281
Remote Similarity 0.608 NPC41982
Remote Similarity 0.608 NPC76982
Remote Similarity 0.6073 NPC284635
Remote Similarity 0.6064 NPC63109
Remote Similarity 0.6049 NPC226835
Remote Similarity 0.6049 NPC227489
Remote Similarity 0.6049 NPC476421
Remote Similarity 0.6049 NPC28096
Remote Similarity 0.6041 NPC217021
Remote Similarity 0.6041 NPC470679
Remote Similarity 0.6041 NPC472260
Remote Similarity 0.604 NPC74619
Remote Similarity 0.6038 NPC111566
Remote Similarity 0.6036 NPC88115
Remote Similarity 0.6031 NPC470440
Remote Similarity 0.6029 NPC73994
Remote Similarity 0.6027 NPC19696
Remote Similarity 0.6027 NPC136957
Remote Similarity 0.602 NPC470204
Remote Similarity 0.6019 NPC271927
Remote Similarity 0.6018 NPC72956
Remote Similarity 0.601 NPC42372
Remote Similarity 0.6009 NPC134657
Remote Similarity 0.6 NPC210123
Remote Similarity 0.6 NPC91895
Remote Similarity 0.5991 NPC99939
Remote Similarity 0.5991 NPC308931
Remote Similarity 0.5991 NPC6865
Remote Similarity 0.5991 NPC153980
Remote Similarity 0.599 NPC473878
Remote Similarity 0.599 NPC37268
Remote Similarity 0.599 NPC470203
Remote Similarity 0.599 NPC317054
Remote Similarity 0.599 NPC471655
Remote Similarity 0.5983 NPC470732
Remote Similarity 0.5983 NPC470731
Remote Similarity 0.5983 NPC322064
Remote Similarity 0.5982 NPC195457
Remote Similarity 0.5981 NPC255909
Remote Similarity 0.5973 NPC471944
Remote Similarity 0.5972 NPC272458
Remote Similarity 0.5971 NPC54214
Remote Similarity 0.5969 NPC207554
Remote Similarity 0.5963 NPC48117
Remote Similarity 0.5963 NPC329765
Remote Similarity 0.5963 NPC476526
Remote Similarity 0.5962 NPC136441
Remote Similarity 0.5962 NPC469359
Remote Similarity 0.5961 NPC271797
Remote Similarity 0.5961 NPC21174
Remote Similarity 0.5956 NPC266249
Remote Similarity 0.5956 NPC71238
Remote Similarity 0.5955 NPC477004
Remote Similarity 0.5947 NPC14448
Remote Similarity 0.5947 NPC292434
Remote Similarity 0.5947 NPC138596
Remote Similarity 0.5947 NPC98156
Remote Similarity 0.5947 NPC64661
Remote Similarity 0.5947 NPC200397
Remote Similarity 0.5947 NPC195704
Remote Similarity 0.5947 NPC216159
Remote Similarity 0.5947 NPC167200
Remote Similarity 0.5936 NPC272483
Remote Similarity 0.5933 NPC83774
Remote Similarity 0.5931 NPC2414
Remote Similarity 0.5921 NPC469715
Remote Similarity 0.5919 NPC165599
Remote Similarity 0.5918 NPC478186
Remote Similarity 0.5917 NPC294693
Remote Similarity 0.5915 NPC19170
Remote Similarity 0.5913 NPC469529
Remote Similarity 0.5913 NPC293216
Remote Similarity 0.5913 NPC471192
Remote Similarity 0.5909 NPC148592
Remote Similarity 0.5907 NPC97230
Remote Similarity 0.5907 NPC302717
Remote Similarity 0.5907 NPC169308
Remote Similarity 0.5907 NPC129753
Remote Similarity 0.5907 NPC77582
Remote Similarity 0.5907 NPC59839
Remote Similarity 0.5907 NPC244087
Remote Similarity 0.5907 NPC205604
Remote Similarity 0.5907 NPC115611
Remote Similarity 0.5907 NPC286529
Remote Similarity 0.5907 NPC221873
Remote Similarity 0.5907 NPC74928
Remote Similarity 0.5907 NPC209281
Remote Similarity 0.5907 NPC3698
Remote Similarity 0.5907 NPC12831
Remote Similarity 0.5907 NPC156003
Remote Similarity 0.5907 NPC48171
Remote Similarity 0.5903 NPC123839
Remote Similarity 0.59 NPC120070
Remote Similarity 0.5899 NPC216550
Remote Similarity 0.5894 NPC262338
Remote Similarity 0.5893 NPC473376
Remote Similarity 0.589 NPC128244
Remote Similarity 0.5882 NPC478184
Remote Similarity 0.5882 NPC69843
Remote Similarity 0.588 NPC323969
Remote Similarity 0.5877 NPC61011
Remote Similarity 0.5877 NPC54981

Drug Structure

External Identifiers

TTD   DNC000428
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   163976
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  261.07
ALogP  -0.7165
MLogP  1.9
XLogP  1.495
HDA  6
HBD  5
Rotatable Bonds  3
TPSA  135.03
RO5 Violation  0