Drug Information

Drug ID:  NPD649
Drug Name:  
Molecular Formula:  C11H8N2S
Canonical SMILES:  Cc1scc(n1)C#Cc1cccnc1
Standard InCHI:  InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
Standard InCHIKey:  NRBNGHCYDWUVLC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD649

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 0.7778 NPC287895
Intermediate Similarity 0.7771 NPC164228
Intermediate Similarity 0.7569 NPC273714
Intermediate Similarity 0.7535 NPC182570
Intermediate Similarity 0.7535 NPC265605
Intermediate Similarity 0.7535 NPC48564
Intermediate Similarity 0.7468 NPC470823
Intermediate Similarity 0.7464 NPC473901
Intermediate Similarity 0.7407 NPC76540
Intermediate Similarity 0.7372 NPC27802
Intermediate Similarity 0.7358 NPC216713
Intermediate Similarity 0.7312 NPC161108
Intermediate Similarity 0.7279 NPC231655
Intermediate Similarity 0.7261 NPC285731
Intermediate Similarity 0.726 NPC27740
Intermediate Similarity 0.7241 NPC56856
Intermediate Similarity 0.7192 NPC46358
Intermediate Similarity 0.717 NPC471957
Intermediate Similarity 0.7162 NPC202957
Intermediate Similarity 0.7162 NPC169625
Intermediate Similarity 0.7162 NPC135488
Intermediate Similarity 0.7153 NPC11863
Intermediate Similarity 0.7095 NPC69277
Intermediate Similarity 0.7083 NPC91958
Intermediate Similarity 0.7081 NPC148592
Intermediate Similarity 0.7047 NPC476140
Intermediate Similarity 0.7047 NPC151779
Intermediate Similarity 0.7041 NPC91895
Intermediate Similarity 0.7032 NPC84911
Intermediate Similarity 0.7032 NPC150259
Intermediate Similarity 0.7027 NPC476322
Intermediate Similarity 0.7021 NPC235843
Intermediate Similarity 0.7014 NPC240136
Intermediate Similarity 0.7014 NPC471402
Intermediate Similarity 0.7014 NPC297486
Remote Similarity 0.6994 NPC200214
Remote Similarity 0.6968 NPC96102
Remote Similarity 0.6968 NPC29886
Remote Similarity 0.6968 NPC261195
Remote Similarity 0.6966 NPC143603
Remote Similarity 0.6963 NPC83987
Remote Similarity 0.6962 NPC88121
Remote Similarity 0.6959 NPC290094
Remote Similarity 0.6957 NPC179787
Remote Similarity 0.6957 NPC470111
Remote Similarity 0.6957 NPC201380
Remote Similarity 0.6943 NPC73767
Remote Similarity 0.6943 NPC110126
Remote Similarity 0.6928 NPC256893
Remote Similarity 0.6928 NPC82295
Remote Similarity 0.6923 NPC251722
Remote Similarity 0.6923 NPC314102
Remote Similarity 0.6923 NPC105127
Remote Similarity 0.6914 NPC321911
Remote Similarity 0.6899 NPC469779
Remote Similarity 0.6899 NPC469767
Remote Similarity 0.6899 NPC469780
Remote Similarity 0.6899 NPC469783
Remote Similarity 0.6899 NPC469784
Remote Similarity 0.6899 NPC469768
Remote Similarity 0.6899 NPC469761
Remote Similarity 0.6894 NPC63545
Remote Similarity 0.6871 NPC40070
Remote Similarity 0.6867 NPC166424
Remote Similarity 0.6867 NPC245244
Remote Similarity 0.6867 NPC146373
Remote Similarity 0.6863 NPC282398
Remote Similarity 0.6855 NPC469766
Remote Similarity 0.6852 NPC469811
Remote Similarity 0.6835 NPC315348
Remote Similarity 0.6835 NPC32002
Remote Similarity 0.6835 NPC316811
Remote Similarity 0.6829 NPC470233
Remote Similarity 0.6815 NPC65408
Remote Similarity 0.6813 NPC190296
Remote Similarity 0.6813 NPC320863
Remote Similarity 0.6797 NPC476131
Remote Similarity 0.6792 NPC279081
Remote Similarity 0.6776 NPC471313
Remote Similarity 0.6776 NPC471311
Remote Similarity 0.6753 NPC69914
Remote Similarity 0.6732 NPC89490
Remote Similarity 0.6728 NPC314372
Remote Similarity 0.6728 NPC86288
Remote Similarity 0.6719 NPC147810
Remote Similarity 0.6712 NPC476566
Remote Similarity 0.671 NPC324611
Remote Similarity 0.6688 NPC329896
Remote Similarity 0.6688 NPC475105
Remote Similarity 0.6688 NPC475090
Remote Similarity 0.6687 NPC325903
Remote Similarity 0.6687 NPC230002
Remote Similarity 0.6687 NPC288838
Remote Similarity 0.6667 NPC249662
Remote Similarity 0.6667 NPC53947
Remote Similarity 0.6667 NPC212125
Remote Similarity 0.6667 NPC236711
Remote Similarity 0.6667 NPC138562
Remote Similarity 0.6667 NPC169433
Remote Similarity 0.6648 NPC248454
Remote Similarity 0.6627 NPC472260
Remote Similarity 0.6627 NPC477591
Remote Similarity 0.6626 NPC159856
Remote Similarity 0.6611 NPC49051
Remote Similarity 0.6603 NPC471322
Remote Similarity 0.6603 NPC101165
Remote Similarity 0.6599 NPC173344
Remote Similarity 0.6599 NPC148140
Remote Similarity 0.6588 NPC215584
Remote Similarity 0.6588 NPC44773
Remote Similarity 0.6585 NPC143872
Remote Similarity 0.6582 NPC198988
Remote Similarity 0.6569 NPC213774
Remote Similarity 0.6568 NPC129721
Remote Similarity 0.6566 NPC24678
Remote Similarity 0.6566 NPC149014
Remote Similarity 0.6566 NPC105818
Remote Similarity 0.6556 NPC329825
Remote Similarity 0.6554 NPC81561
Remote Similarity 0.6543 NPC476454
Remote Similarity 0.6541 NPC325252
Remote Similarity 0.6529 NPC56765
Remote Similarity 0.6529 NPC293487
Remote Similarity 0.6522 NPC104483
Remote Similarity 0.6512 NPC478182
Remote Similarity 0.6503 NPC20144
Remote Similarity 0.65 NPC163055
Remote Similarity 0.65 NPC77022
Remote Similarity 0.6491 NPC470204
Remote Similarity 0.6491 NPC122141
Remote Similarity 0.6488 NPC469760
Remote Similarity 0.6488 NPC25008
Remote Similarity 0.6488 NPC469763
Remote Similarity 0.6488 NPC259644
Remote Similarity 0.6488 NPC469765
Remote Similarity 0.6488 NPC138842
Remote Similarity 0.6488 NPC141926
Remote Similarity 0.6488 NPC73952
Remote Similarity 0.6488 NPC469786
Remote Similarity 0.6471 NPC469897
Remote Similarity 0.6468 NPC216221
Remote Similarity 0.6453 NPC225018
Remote Similarity 0.6453 NPC470203
Remote Similarity 0.6452 NPC306397
Remote Similarity 0.645 NPC75540
Remote Similarity 0.645 NPC34844
Remote Similarity 0.645 NPC70922
Remote Similarity 0.645 NPC80597
Remote Similarity 0.645 NPC211572
Remote Similarity 0.645 NPC212376
Remote Similarity 0.6447 NPC41174
Remote Similarity 0.6437 NPC475920
Remote Similarity 0.6436 NPC272483
Remote Similarity 0.6433 NPC22079
Remote Similarity 0.6424 NPC215519
Remote Similarity 0.6419 NPC84268
Remote Similarity 0.6416 NPC90723
Remote Similarity 0.6416 NPC478184
Remote Similarity 0.6416 NPC317105
Remote Similarity 0.6412 NPC51054
Remote Similarity 0.64 NPC54102
Remote Similarity 0.64 NPC162689
Remote Similarity 0.6398 NPC471312
Remote Similarity 0.6387 NPC469308
Remote Similarity 0.6386 NPC316069
Remote Similarity 0.638 NPC2949
Remote Similarity 0.638 NPC115611
Remote Similarity 0.638 NPC59084
Remote Similarity 0.6379 NPC274229
Remote Similarity 0.6374 NPC286427
Remote Similarity 0.6374 NPC216643
Remote Similarity 0.6358 NPC104049
Remote Similarity 0.6358 NPC478185
Remote Similarity 0.6353 NPC477815
Remote Similarity 0.6346 NPC165370
Remote Similarity 0.6343 NPC478183
Remote Similarity 0.6343 NPC56233
Remote Similarity 0.6341 NPC153467
Remote Similarity 0.6341 NPC473868
Remote Similarity 0.6341 NPC63157
Remote Similarity 0.6337 NPC92796
Remote Similarity 0.6337 NPC206819
Remote Similarity 0.6337 NPC318065
Remote Similarity 0.6337 NPC41257
Remote Similarity 0.6337 NPC135141
Remote Similarity 0.6335 NPC29702
Remote Similarity 0.6329 NPC315320
Remote Similarity 0.6328 NPC82331
Remote Similarity 0.6325 NPC467188
Remote Similarity 0.6321 NPC143325
Remote Similarity 0.6319 NPC88097
Remote Similarity 0.6316 NPC476464
Remote Similarity 0.6316 NPC469785
Remote Similarity 0.6306 NPC471589
Remote Similarity 0.6296 NPC125746
Remote Similarity 0.6279 NPC469762
Remote Similarity 0.6271 NPC97343
Remote Similarity 0.6271 NPC32534
Remote Similarity 0.6264 NPC282231
Remote Similarity 0.6258 NPC122718

Drug Structure

External Identifiers

TTD   DIB007566
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9794218
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  200.04
ALogP  1.2323
MLogP  2.34
XLogP  2.836
HDA  2
HBD  0
Rotatable Bonds  1
TPSA  54.02
RO5 Violation  0