Drug Information

Drug ID:  NPD992
Drug Name:  
Molecular Formula:  C13H14N2
Canonical SMILES:  N[C@H](c1ccccc1)Cc1ccccn1
Standard InCHI:  InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1
Standard InCHIKey:  FWUQWDCOOWEXRY-ZDUSSCGKSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD992

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 0.935 NPC166424
High Similarity 0.935 NPC245244
High Similarity 0.935 NPC146373
High Similarity 0.9113 NPC27740
High Similarity 0.8934 NPC91958
High Similarity 0.888 NPC46358
High Similarity 0.8837 NPC282398
High Similarity 0.8769 NPC101165
High Similarity 0.8722 NPC105127
High Similarity 0.872 NPC265605
High Similarity 0.872 NPC182570
High Similarity 0.872 NPC48564
High Similarity 0.8647 NPC96102
High Similarity 0.8629 NPC143603
High Similarity 0.8626 NPC256893
High Similarity 0.8593 NPC110126
High Similarity 0.8582 NPC84911
High Similarity 0.8548 NPC240136
High Similarity 0.8548 NPC471402
High Similarity 0.8548 NPC297486
High Similarity 0.8538 NPC89490
High Similarity 0.8507 NPC29886
High Similarity 0.8507 NPC261195
Intermediate Similarity 0.8485 NPC82295
Intermediate Similarity 0.8473 NPC475105
Intermediate Similarity 0.8473 NPC329896
Intermediate Similarity 0.8473 NPC475090
Intermediate Similarity 0.8456 NPC73767
Intermediate Similarity 0.8444 NPC314102
Intermediate Similarity 0.8444 NPC251722
Intermediate Similarity 0.843 NPC27802
Intermediate Similarity 0.8429 NPC469811
Intermediate Similarity 0.8394 NPC469779
Intermediate Similarity 0.8394 NPC279081
Intermediate Similarity 0.8394 NPC469783
Intermediate Similarity 0.8394 NPC469767
Intermediate Similarity 0.8394 NPC469761
Intermediate Similarity 0.8394 NPC469780
Intermediate Similarity 0.8394 NPC469784
Intermediate Similarity 0.8394 NPC469768
Intermediate Similarity 0.8372 NPC476322
Intermediate Similarity 0.8369 NPC321911
Intermediate Similarity 0.8357 NPC63545
Intermediate Similarity 0.8333 NPC469766
Intermediate Similarity 0.8321 NPC316811
Intermediate Similarity 0.8321 NPC32002
Intermediate Similarity 0.8321 NPC315348
Intermediate Similarity 0.8298 NPC201380
Intermediate Similarity 0.8298 NPC179787
Intermediate Similarity 0.8295 NPC290094
Intermediate Similarity 0.8273 NPC190296
Intermediate Similarity 0.8261 NPC230002
Intermediate Similarity 0.8248 NPC169433
Intermediate Similarity 0.8235 NPC325252
Intermediate Similarity 0.8227 NPC288838
Intermediate Similarity 0.8227 NPC143872
Intermediate Similarity 0.8207 NPC476464
Intermediate Similarity 0.8194 NPC325903
Intermediate Similarity 0.8182 NPC76540
Intermediate Similarity 0.8182 NPC231655
Intermediate Similarity 0.8175 NPC148140
Intermediate Similarity 0.8156 NPC314372
Intermediate Similarity 0.8156 NPC86288
Intermediate Similarity 0.8156 NPC159856
Intermediate Similarity 0.8134 NPC69914
Intermediate Similarity 0.8125 NPC470233
Intermediate Similarity 0.811 NPC81561
Intermediate Similarity 0.8106 NPC169625
Intermediate Similarity 0.8106 NPC202957
Intermediate Similarity 0.8095 NPC56765
Intermediate Similarity 0.8077 NPC329825
Intermediate Similarity 0.8074 NPC324611
Intermediate Similarity 0.8074 NPC471322
Intermediate Similarity 0.8071 NPC476454
Intermediate Similarity 0.806 NPC476131
Intermediate Similarity 0.8056 NPC40070
Intermediate Similarity 0.8056 NPC53947
Intermediate Similarity 0.8047 NPC162689
Intermediate Similarity 0.8047 NPC54102
Intermediate Similarity 0.8043 NPC150259
Intermediate Similarity 0.8042 NPC471957
Intermediate Similarity 0.8029 NPC198988
Intermediate Similarity 0.8 NPC235843
Intermediate Similarity 0.7943 NPC473868
Intermediate Similarity 0.7943 NPC63157
Intermediate Similarity 0.7933 NPC317105
Intermediate Similarity 0.7931 NPC105818
Intermediate Similarity 0.7931 NPC24678
Intermediate Similarity 0.7929 NPC88097
Intermediate Similarity 0.7923 NPC215519
Intermediate Similarity 0.7919 NPC122141
Intermediate Similarity 0.7919 NPC470204
Intermediate Similarity 0.7917 NPC470111
Intermediate Similarity 0.791 NPC471313
Intermediate Similarity 0.791 NPC471311
Intermediate Similarity 0.7905 NPC236711
Intermediate Similarity 0.7877 NPC216713
Intermediate Similarity 0.7877 NPC470823
Intermediate Similarity 0.7872 NPC59084
Intermediate Similarity 0.7872 NPC115611
Intermediate Similarity 0.7868 NPC22079
Intermediate Similarity 0.7867 NPC470203
Intermediate Similarity 0.7852 NPC41257
Intermediate Similarity 0.7852 NPC318065
Intermediate Similarity 0.7852 NPC206819
Intermediate Similarity 0.7842 NPC218268
Intermediate Similarity 0.7833 NPC83987
Intermediate Similarity 0.7823 NPC138842
Intermediate Similarity 0.7823 NPC200214
Intermediate Similarity 0.7823 NPC73952
Intermediate Similarity 0.7823 NPC469763
Intermediate Similarity 0.7823 NPC469760
Intermediate Similarity 0.7823 NPC469786
Intermediate Similarity 0.7823 NPC259644
Intermediate Similarity 0.7823 NPC469765
Intermediate Similarity 0.7823 NPC25008
Intermediate Similarity 0.7823 NPC141926
Intermediate Similarity 0.7815 NPC90723
Intermediate Similarity 0.78 NPC44773
Intermediate Similarity 0.78 NPC215584
Intermediate Similarity 0.78 NPC279918
Intermediate Similarity 0.7786 NPC65408
Intermediate Similarity 0.7786 NPC125746
Intermediate Similarity 0.7785 NPC216643
Intermediate Similarity 0.7785 NPC167635
Intermediate Similarity 0.7785 NPC286427
Intermediate Similarity 0.7785 NPC193740
Intermediate Similarity 0.7778 NPC285731
Intermediate Similarity 0.7778 NPC204141
Intermediate Similarity 0.777 NPC70922
Intermediate Similarity 0.777 NPC34844
Intermediate Similarity 0.777 NPC211572
Intermediate Similarity 0.777 NPC75540
Intermediate Similarity 0.777 NPC80597
Intermediate Similarity 0.777 NPC212376
Intermediate Similarity 0.7748 NPC282231
Intermediate Similarity 0.7748 NPC225018
Intermediate Similarity 0.7746 NPC2949
Intermediate Similarity 0.7733 NPC92796
Intermediate Similarity 0.7733 NPC135141
Intermediate Similarity 0.7724 NPC316069
Intermediate Similarity 0.7718 NPC469785
Intermediate Similarity 0.7704 NPC250361
Intermediate Similarity 0.7697 NPC478184
Intermediate Similarity 0.7687 NPC122718
Intermediate Similarity 0.7677 NPC201634
Intermediate Similarity 0.7671 NPC21605
Intermediate Similarity 0.7669 NPC41174
Intermediate Similarity 0.7667 NPC469762
Intermediate Similarity 0.7667 NPC469897
Intermediate Similarity 0.7647 NPC274229
Intermediate Similarity 0.7643 NPC474958
Intermediate Similarity 0.7639 NPC20144
Intermediate Similarity 0.7615 NPC476566
Intermediate Similarity 0.7597 NPC474561
Intermediate Similarity 0.7597 NPC49954
Intermediate Similarity 0.7597 NPC54988
Intermediate Similarity 0.7591 NPC473762
Intermediate Similarity 0.7566 NPC131718
Intermediate Similarity 0.7564 NPC82331
Intermediate Similarity 0.7552 NPC104483
Intermediate Similarity 0.755 NPC129721
Intermediate Similarity 0.7548 NPC63751
Intermediate Similarity 0.7538 NPC84268
Intermediate Similarity 0.7536 NPC473587
Intermediate Similarity 0.7534 NPC467188
Intermediate Similarity 0.7534 NPC470440
Intermediate Similarity 0.7533 NPC476297
Intermediate Similarity 0.7533 NPC476219
Intermediate Similarity 0.7532 NPC280864
Intermediate Similarity 0.7532 NPC17751
Intermediate Similarity 0.7521 NPC213774
Intermediate Similarity 0.75 NPC194411
Intermediate Similarity 0.75 NPC284635
Intermediate Similarity 0.75 NPC230869
Intermediate Similarity 0.75 NPC293487
Intermediate Similarity 0.75 NPC477591
Intermediate Similarity 0.75 NPC97343
Intermediate Similarity 0.7484 NPC160105
Intermediate Similarity 0.7483 NPC51054
Intermediate Similarity 0.7482 NPC475428
Intermediate Similarity 0.7468 NPC471579
Intermediate Similarity 0.7468 NPC311276
Intermediate Similarity 0.746 NPC302790
Intermediate Similarity 0.745 NPC33421
Intermediate Similarity 0.7445 NPC476140
Intermediate Similarity 0.7429 NPC475450
Intermediate Similarity 0.7429 NPC179365
Intermediate Similarity 0.7421 NPC280852
Intermediate Similarity 0.7417 NPC477815
Intermediate Similarity 0.7413 NPC471312
Intermediate Similarity 0.7405 NPC477611
Intermediate Similarity 0.74 NPC70406
Intermediate Similarity 0.7391 NPC306397
Intermediate Similarity 0.7386 NPC80681
Intermediate Similarity 0.7376 NPC473930
Intermediate Similarity 0.7372 NPC49217
Intermediate Similarity 0.7358 NPC275305
Intermediate Similarity 0.7358 NPC37423
Intermediate Similarity 0.7355 NPC40779

Drug Structure

External Identifiers

TTD   DCL000477
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9794203
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  198.12
ALogP  -0.5447
MLogP  2.67
XLogP  4.001
HDA  2
HBD  1
Rotatable Bonds  4
TPSA  38.91
RO5 Violation  0