Drug Information

Drug ID:  NPD748
Drug Name:  
Molecular Formula:  C12H14N2
Canonical SMILES:  C#Cc1cncc(c1)C1CCCN1C
Standard InCHI:  InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3
Standard InCHIKey:  NUPUDYKEEJNZRG-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD748

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 0.9244 NPC48564
High Similarity 0.9244 NPC182570
High Similarity 0.9244 NPC265605
High Similarity 0.871 NPC27740
Intermediate Similarity 0.8443 NPC297486
Intermediate Similarity 0.8443 NPC240136
Intermediate Similarity 0.8443 NPC471402
Intermediate Similarity 0.8425 NPC169625
Intermediate Similarity 0.8425 NPC202957
Intermediate Similarity 0.8346 NPC166424
Intermediate Similarity 0.8346 NPC146373
Intermediate Similarity 0.8346 NPC245244
Intermediate Similarity 0.8319 NPC27802
Intermediate Similarity 0.8254 NPC329825
Intermediate Similarity 0.8226 NPC91958
Intermediate Similarity 0.8209 NPC65408
Intermediate Similarity 0.8189 NPC290094
Intermediate Similarity 0.8067 NPC76540
Intermediate Similarity 0.7984 NPC476322
Intermediate Similarity 0.797 NPC324611
Intermediate Similarity 0.7937 NPC143603
Intermediate Similarity 0.792 NPC476566
Intermediate Similarity 0.7879 NPC89490
Intermediate Similarity 0.7826 NPC110126
Intermediate Similarity 0.782 NPC475105
Intermediate Similarity 0.782 NPC475090
Intermediate Similarity 0.782 NPC329896
Intermediate Similarity 0.781 NPC150259
Intermediate Similarity 0.7803 NPC471313
Intermediate Similarity 0.7803 NPC471311
Intermediate Similarity 0.7769 NPC46358
Intermediate Similarity 0.7761 NPC69914
Intermediate Similarity 0.7742 NPC235843
Intermediate Similarity 0.7714 NPC476454
Intermediate Similarity 0.7708 NPC40070
Intermediate Similarity 0.7704 NPC101165
Intermediate Similarity 0.7698 NPC73767
Intermediate Similarity 0.7687 NPC476131
Intermediate Similarity 0.7681 NPC84911
Intermediate Similarity 0.7681 NPC105127
Intermediate Similarity 0.7681 NPC314102
Intermediate Similarity 0.7681 NPC251722
Intermediate Similarity 0.763 NPC282398
Intermediate Similarity 0.7623 NPC231655
Intermediate Similarity 0.7609 NPC96102
Intermediate Similarity 0.7609 NPC261195
Intermediate Similarity 0.7609 NPC29886
Intermediate Similarity 0.7574 NPC471322
Intermediate Similarity 0.7574 NPC256893
Intermediate Similarity 0.7571 NPC316811
Intermediate Similarity 0.7571 NPC32002
Intermediate Similarity 0.7571 NPC315348
Intermediate Similarity 0.7563 NPC83987
Intermediate Similarity 0.7518 NPC469783
Intermediate Similarity 0.7518 NPC469768
Intermediate Similarity 0.7518 NPC469767
Intermediate Similarity 0.7518 NPC469761
Intermediate Similarity 0.7518 NPC469779
Intermediate Similarity 0.7518 NPC469780
Intermediate Similarity 0.7518 NPC469784
Intermediate Similarity 0.7465 NPC469766
Intermediate Similarity 0.7448 NPC201380
Intermediate Similarity 0.7448 NPC470111
Intermediate Similarity 0.7448 NPC179787
Intermediate Similarity 0.7445 NPC82295
Intermediate Similarity 0.7431 NPC285731
Intermediate Similarity 0.7415 NPC470233
Intermediate Similarity 0.7413 NPC190296
Intermediate Similarity 0.7397 NPC321911
Intermediate Similarity 0.7394 NPC279081
Intermediate Similarity 0.7379 NPC63545
Intermediate Similarity 0.7329 NPC469811
Intermediate Similarity 0.731 NPC86288
Intermediate Similarity 0.731 NPC314372
Intermediate Similarity 0.7305 NPC471312
Intermediate Similarity 0.7292 NPC20144
Intermediate Similarity 0.7286 NPC198988
Intermediate Similarity 0.7285 NPC56765
Intermediate Similarity 0.7273 NPC230002
Intermediate Similarity 0.7254 NPC169433
Intermediate Similarity 0.7234 NPC325252
Intermediate Similarity 0.7231 NPC148140
Intermediate Similarity 0.723 NPC473878
Intermediate Similarity 0.7222 NPC63157
Intermediate Similarity 0.7222 NPC473868
Intermediate Similarity 0.7219 NPC129721
Intermediate Similarity 0.7211 NPC471957
Intermediate Similarity 0.7203 NPC104483
Intermediate Similarity 0.7192 NPC159856
Intermediate Similarity 0.7181 NPC217021
Intermediate Similarity 0.7181 NPC470679
Intermediate Similarity 0.7176 NPC81561
Intermediate Similarity 0.7171 NPC477591
Intermediate Similarity 0.7153 NPC212125
Intermediate Similarity 0.7153 NPC59084
Intermediate Similarity 0.7152 NPC51054
Intermediate Similarity 0.7143 NPC288838
Intermediate Similarity 0.7143 NPC143872
Intermediate Similarity 0.7143 NPC469813
Intermediate Similarity 0.7143 NPC78375
Intermediate Similarity 0.7143 NPC476446
Intermediate Similarity 0.7133 NPC325903
Intermediate Similarity 0.7133 NPC200214
Intermediate Similarity 0.7114 NPC53947
Intermediate Similarity 0.7114 NPC24678
Intermediate Similarity 0.7114 NPC105818
Intermediate Similarity 0.7105 NPC236711
Intermediate Similarity 0.7086 NPC34844
Intermediate Similarity 0.7083 NPC88097
Intermediate Similarity 0.7067 NPC470823
Intermediate Similarity 0.7059 NPC206819
Intermediate Similarity 0.7059 NPC293487
Intermediate Similarity 0.7059 NPC318065
Intermediate Similarity 0.7039 NPC476464
Intermediate Similarity 0.7034 NPC2949
Intermediate Similarity 0.7032 NPC478182
Intermediate Similarity 0.7032 NPC90723
Intermediate Similarity 0.7032 NPC478184
Intermediate Similarity 0.702 NPC141926
Intermediate Similarity 0.702 NPC138842
Intermediate Similarity 0.702 NPC259644
Intermediate Similarity 0.702 NPC469760
Intermediate Similarity 0.702 NPC469765
Intermediate Similarity 0.702 NPC469786
Intermediate Similarity 0.702 NPC73952
Intermediate Similarity 0.702 NPC25008
Intermediate Similarity 0.702 NPC469763
Intermediate Similarity 0.7015 NPC215519
Intermediate Similarity 0.7013 NPC44773
Intermediate Similarity 0.7013 NPC215584
Intermediate Similarity 0.7 NPC473901
Intermediate Similarity 0.7 NPC22079
Intermediate Similarity 0.7 NPC315320
Remote Similarity 0.6993 NPC193740
Remote Similarity 0.6993 NPC167635
Remote Similarity 0.6992 NPC162689
Remote Similarity 0.6992 NPC54102
Remote Similarity 0.698 NPC21605
Remote Similarity 0.698 NPC477974
Remote Similarity 0.6974 NPC212376
Remote Similarity 0.6974 NPC75540
Remote Similarity 0.6974 NPC70922
Remote Similarity 0.6974 NPC211572
Remote Similarity 0.6974 NPC80597
Remote Similarity 0.6967 NPC213774
Remote Similarity 0.6954 NPC216713
Remote Similarity 0.6948 NPC41257
Remote Similarity 0.6923 NPC317105
Remote Similarity 0.6918 NPC115611
Remote Similarity 0.6918 NPC82331
Remote Similarity 0.6912 NPC41174
Remote Similarity 0.6906 NPC306397
Remote Similarity 0.6903 NPC122141
Remote Similarity 0.6903 NPC100104
Remote Similarity 0.6903 NPC470680
Remote Similarity 0.6903 NPC470204
Remote Similarity 0.6894 NPC84268
Remote Similarity 0.6892 NPC471323
Remote Similarity 0.6883 NPC286427
Remote Similarity 0.6875 NPC218268
Remote Similarity 0.6867 NPC100726
Remote Similarity 0.6859 NPC282231
Remote Similarity 0.6859 NPC59779
Remote Similarity 0.6859 NPC478185
Remote Similarity 0.6859 NPC124542
Remote Similarity 0.6859 NPC471177
Remote Similarity 0.6859 NPC225018
Remote Similarity 0.6859 NPC470203
Remote Similarity 0.6855 NPC91895
Remote Similarity 0.6846 NPC470440
Remote Similarity 0.6835 NPC98187
Remote Similarity 0.6835 NPC478183
Remote Similarity 0.6835 NPC56233
Remote Similarity 0.6818 NPC469785
Remote Similarity 0.6815 NPC149265
Remote Similarity 0.6815 NPC194640
Remote Similarity 0.6812 NPC122718
Remote Similarity 0.68 NPC316069
Remote Similarity 0.6795 NPC279918
Remote Similarity 0.679 NPC280852
Remote Similarity 0.679 NPC474958
Remote Similarity 0.6786 NPC165370
Remote Similarity 0.6783 NPC322488
Remote Similarity 0.6776 NPC33421
Remote Similarity 0.6774 NPC469897
Remote Similarity 0.6774 NPC216643
Remote Similarity 0.6774 NPC469762
Remote Similarity 0.6772 NPC274229
Remote Similarity 0.6759 NPC29702
Remote Similarity 0.6753 NPC476297
Remote Similarity 0.6753 NPC476219
Remote Similarity 0.6753 NPC477815
Remote Similarity 0.675 NPC194411
Remote Similarity 0.675 NPC32534
Remote Similarity 0.6738 NPC471589
Remote Similarity 0.6733 NPC204141
Remote Similarity 0.6733 NPC469525
Remote Similarity 0.6733 NPC467188
Remote Similarity 0.6732 NPC472260
Remote Similarity 0.6731 NPC80681

Drug Structure

External Identifiers

TTD   DNC001329; DNC001325
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   133106; 6442277
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  186.12
ALogP  0.2656
MLogP  2.56
XLogP  1.608
HDA  2
HBD  0
Rotatable Bonds  2
TPSA  16.13
RO5 Violation  0