Drug Information

Drug ID:  NPD490
Drug Name:  
Molecular Formula:  C11H12N4
Canonical SMILES:  N#Cc1cncc(c1)N1C[C@@H]2[C@H]1CNC2
Standard InCHI:  InChI=1S/C11H12N4/c12-2-8-1-10(5-13-3-8)15-7-9-4-14-6-11(9)15/h1,3,5,9,11,14H,4,6-7H2/t9-,11-/m1/s1
Standard InCHIKey:  GPXAWLDGWSBLKM-MWLCHTKSSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD490

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 0.8284 NPC27740
Intermediate Similarity 0.7926 NPC265605
Intermediate Similarity 0.7926 NPC48564
Intermediate Similarity 0.7926 NPC182570
Intermediate Similarity 0.7826 NPC245244
Intermediate Similarity 0.7826 NPC146373
Intermediate Similarity 0.7826 NPC166424
Intermediate Similarity 0.7786 NPC235843
Intermediate Similarity 0.7687 NPC279081
Intermediate Similarity 0.7687 NPC230002
Intermediate Similarity 0.7616 NPC469811
Intermediate Similarity 0.7566 NPC321911
Intermediate Similarity 0.755 NPC63545
Intermediate Similarity 0.75 NPC110126
Intermediate Similarity 0.75 NPC201380
Intermediate Similarity 0.75 NPC179787
Intermediate Similarity 0.7483 NPC105127
Intermediate Similarity 0.7419 NPC325903
Intermediate Similarity 0.7415 NPC96102
Intermediate Similarity 0.7405 NPC76540
Intermediate Similarity 0.74 NPC476454
Intermediate Similarity 0.7383 NPC73767
Intermediate Similarity 0.7379 NPC82295
Intermediate Similarity 0.7368 NPC27802
Intermediate Similarity 0.7365 NPC84911
Intermediate Similarity 0.7365 NPC150259
Intermediate Similarity 0.731 NPC282398
Intermediate Similarity 0.7297 NPC261195
Intermediate Similarity 0.7297 NPC29886
Intermediate Similarity 0.7296 NPC122141
Intermediate Similarity 0.7296 NPC470204
Intermediate Similarity 0.725 NPC470203
Intermediate Similarity 0.7246 NPC240136
Intermediate Similarity 0.7246 NPC297486
Intermediate Similarity 0.7246 NPC471402
Intermediate Similarity 0.7241 NPC329896
Intermediate Similarity 0.7241 NPC475105
Intermediate Similarity 0.7241 NPC475090
Intermediate Similarity 0.7219 NPC469783
Intermediate Similarity 0.7219 NPC469761
Intermediate Similarity 0.7219 NPC469784
Intermediate Similarity 0.7219 NPC469767
Intermediate Similarity 0.7219 NPC469768
Intermediate Similarity 0.7219 NPC469779
Intermediate Similarity 0.7219 NPC469780
Intermediate Similarity 0.7205 NPC317105
Intermediate Similarity 0.7181 NPC325252
Intermediate Similarity 0.7172 NPC89490
Intermediate Similarity 0.7171 NPC469766
Intermediate Similarity 0.717 NPC236711
Intermediate Similarity 0.7161 NPC470111
Intermediate Similarity 0.7143 NPC225018
Intermediate Similarity 0.7143 NPC101165
Intermediate Similarity 0.7143 NPC471322
Intermediate Similarity 0.7134 NPC470233
Intermediate Similarity 0.7133 NPC65408
Intermediate Similarity 0.7125 NPC56765
Intermediate Similarity 0.7124 NPC190296
Intermediate Similarity 0.7114 NPC198988
Intermediate Similarity 0.7105 NPC115611
Intermediate Similarity 0.7097 NPC143872
Intermediate Similarity 0.7077 NPC83987
Intermediate Similarity 0.7071 NPC91958
Intermediate Similarity 0.707 NPC40070
Intermediate Similarity 0.7066 NPC280852
Intermediate Similarity 0.7066 NPC474958
Intermediate Similarity 0.7063 NPC46358
Intermediate Similarity 0.7039 NPC88097
Intermediate Similarity 0.7032 NPC159856
Intermediate Similarity 0.7032 NPC314372
Intermediate Similarity 0.7027 NPC324611
Intermediate Similarity 0.7015 NPC231655
Intermediate Similarity 0.7014 NPC476322
Remote Similarity 0.6994 NPC478184
Remote Similarity 0.6993 NPC329825
Remote Similarity 0.6988 NPC82331
Remote Similarity 0.6987 NPC288838
Remote Similarity 0.6962 NPC53947
Remote Similarity 0.6954 NPC218268
Remote Similarity 0.6951 NPC274229
Remote Similarity 0.695 NPC143603
Remote Similarity 0.6948 NPC473868
Remote Similarity 0.6948 NPC63157
Remote Similarity 0.6944 NPC290094
Remote Similarity 0.6943 NPC471957
Remote Similarity 0.6937 NPC476219
Remote Similarity 0.6937 NPC476297
Remote Similarity 0.6923 NPC204141
Remote Similarity 0.6914 NPC318065
Remote Similarity 0.6914 NPC41257
Remote Similarity 0.6914 NPC206819
Remote Similarity 0.6894 NPC476464
Remote Similarity 0.689 NPC90723
Remote Similarity 0.6883 NPC59084
Remote Similarity 0.6875 NPC200214
Remote Similarity 0.6871 NPC471313
Remote Similarity 0.6871 NPC471311
Remote Similarity 0.6857 NPC84268
Remote Similarity 0.6855 NPC24678
Remote Similarity 0.6855 NPC105818
Remote Similarity 0.6852 NPC286427
Remote Similarity 0.6832 NPC34844
Remote Similarity 0.6826 NPC97343
Remote Similarity 0.6813 NPC216713
Remote Similarity 0.6813 NPC470823
Remote Similarity 0.681 NPC477591
Remote Similarity 0.681 NPC293487
Remote Similarity 0.6805 NPC471579
Remote Similarity 0.6803 NPC202957
Remote Similarity 0.6803 NPC169625
Remote Similarity 0.6797 NPC125746
Remote Similarity 0.6797 NPC314102
Remote Similarity 0.6797 NPC251722
Remote Similarity 0.6779 NPC476131
Remote Similarity 0.6774 NPC284635
Remote Similarity 0.6772 NPC316069
Remote Similarity 0.677 NPC469760
Remote Similarity 0.677 NPC259644
Remote Similarity 0.677 NPC25008
Remote Similarity 0.677 NPC141926
Remote Similarity 0.677 NPC469765
Remote Similarity 0.677 NPC469786
Remote Similarity 0.677 NPC73952
Remote Similarity 0.677 NPC469763
Remote Similarity 0.6757 NPC306397
Remote Similarity 0.6753 NPC104049
Remote Similarity 0.6748 NPC216643
Remote Similarity 0.6733 NPC69914
Remote Similarity 0.673 NPC21605
Remote Similarity 0.6728 NPC80597
Remote Similarity 0.6728 NPC212376
Remote Similarity 0.6728 NPC70922
Remote Similarity 0.6728 NPC75540
Remote Similarity 0.6728 NPC211572
Remote Similarity 0.671 NPC315348
Remote Similarity 0.671 NPC316811
Remote Similarity 0.671 NPC32002
Remote Similarity 0.6709 NPC470440
Remote Similarity 0.6707 NPC221786
Remote Similarity 0.6707 NPC475990
Remote Similarity 0.6707 NPC474880
Remote Similarity 0.6707 NPC160105
Remote Similarity 0.6706 NPC317054
Remote Similarity 0.6705 NPC307191
Remote Similarity 0.6689 NPC256893
Remote Similarity 0.6688 NPC20144
Remote Similarity 0.6687 NPC469785
Remote Similarity 0.6687 NPC478182
Remote Similarity 0.6667 NPC2949
Remote Similarity 0.6667 NPC44773
Remote Similarity 0.6667 NPC279918
Remote Similarity 0.6667 NPC215584
Remote Similarity 0.6646 NPC469762
Remote Similarity 0.6646 NPC167635
Remote Similarity 0.6646 NPC469897
Remote Similarity 0.6646 NPC193740
Remote Similarity 0.6644 NPC41174
Remote Similarity 0.6644 NPC212125
Remote Similarity 0.6629 NPC108011
Remote Similarity 0.6627 NPC282231
Remote Similarity 0.6627 NPC194411
Remote Similarity 0.6627 NPC478185
Remote Similarity 0.6623 NPC22079
Remote Similarity 0.6607 NPC49954
Remote Similarity 0.6607 NPC474561
Remote Similarity 0.6607 NPC56233
Remote Similarity 0.6607 NPC49217
Remote Similarity 0.6607 NPC478183
Remote Similarity 0.6606 NPC135141
Remote Similarity 0.6606 NPC92796
Remote Similarity 0.6604 NPC285731
Remote Similarity 0.6604 NPC467188
Remote Similarity 0.6604 NPC86288
Remote Similarity 0.6587 NPC149265
Remote Similarity 0.6587 NPC476446
Remote Similarity 0.6587 NPC78375
Remote Similarity 0.6587 NPC469813
Remote Similarity 0.6573 NPC476566
Remote Similarity 0.6566 NPC229173
Remote Similarity 0.6566 NPC131718
Remote Similarity 0.6557 NPC265576
Remote Similarity 0.655 NPC314603
Remote Similarity 0.655 NPC477611
Remote Similarity 0.6548 NPC280864
Remote Similarity 0.6548 NPC17751
Remote Similarity 0.6543 NPC33421
Remote Similarity 0.6538 NPC169433
Remote Similarity 0.6536 NPC231536
Remote Similarity 0.6532 NPC240088
Remote Similarity 0.6532 NPC473380
Remote Similarity 0.6529 NPC91895
Remote Similarity 0.6529 NPC32534
Remote Similarity 0.6527 NPC253687
Remote Similarity 0.6522 NPC105811
Remote Similarity 0.6514 NPC191415
Remote Similarity 0.6512 NPC275305
Remote Similarity 0.6512 NPC37423
Remote Similarity 0.6509 NPC54988
Remote Similarity 0.6506 NPC230869
Remote Similarity 0.6503 NPC472260

Drug Structure

External Identifiers

TTD   DIB009805
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9942427
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  200.11
ALogP  -0.6942
MLogP  2.23
XLogP  -0.19
HDA  4
HBD  1
Rotatable Bonds  1
TPSA  51.95
RO5 Violation  0