Drug Information

Drug ID:  NPD945
Drug Name:  
Molecular Formula:  C13H11ClN4
Canonical SMILES:  Clc1ccc(cc1)N1N=NCC1c1ccncc1
Standard InCHI:  InChI=1S/C13H11ClN4/c14-11-1-3-12(4-2-11)18-13(9-16-17-18)10-5-7-15-8-6-10/h1-8,13H,9H2
Standard InCHIKey:  VVRREURVTJNTQQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD945

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 0.8069 NPC32002
Intermediate Similarity 0.8069 NPC315348
Intermediate Similarity 0.7987 NPC477591
Intermediate Similarity 0.7718 NPC476454
Intermediate Similarity 0.7664 NPC91958
Intermediate Similarity 0.7643 NPC46358
Intermediate Similarity 0.7628 NPC476464
Intermediate Similarity 0.7626 NPC48564
Intermediate Similarity 0.7626 NPC182570
Intermediate Similarity 0.7626 NPC265605
Intermediate Similarity 0.7594 NPC27802
Intermediate Similarity 0.7536 NPC143603
Intermediate Similarity 0.7517 NPC282398
Intermediate Similarity 0.7465 NPC27740
Intermediate Similarity 0.745 NPC471312
Intermediate Similarity 0.7413 NPC245244
Intermediate Similarity 0.7413 NPC166424
Intermediate Similarity 0.7413 NPC146373
Intermediate Similarity 0.7368 NPC76540
Intermediate Similarity 0.7353 NPC235843
Intermediate Similarity 0.7347 NPC324611
Intermediate Similarity 0.7343 NPC476322
Intermediate Similarity 0.7338 NPC471402
Intermediate Similarity 0.7338 NPC240136
Intermediate Similarity 0.7338 NPC297486
Intermediate Similarity 0.7239 NPC231655
Intermediate Similarity 0.723 NPC256893
Intermediate Similarity 0.7219 NPC251722
Intermediate Similarity 0.7219 NPC314102
Intermediate Similarity 0.7179 NPC63545
Intermediate Similarity 0.7176 NPC83987
Intermediate Similarity 0.7153 NPC290094
Intermediate Similarity 0.7152 NPC40070
Intermediate Similarity 0.7134 NPC179787
Intermediate Similarity 0.7134 NPC469811
Intermediate Similarity 0.7134 NPC201380
Intermediate Similarity 0.7134 NPC470111
Intermediate Similarity 0.7114 NPC101165
Intermediate Similarity 0.7095 NPC476131
Intermediate Similarity 0.7089 NPC321911
Intermediate Similarity 0.7059 NPC169433
Intermediate Similarity 0.7047 NPC69914
Intermediate Similarity 0.7039 NPC96102
Intermediate Similarity 0.7013 NPC316811
Intermediate Similarity 0.7007 NPC169625
Intermediate Similarity 0.7007 NPC202957
Intermediate Similarity 0.7006 NPC86288
Intermediate Similarity 0.7006 NPC116961
Intermediate Similarity 0.7 NPC82295
Remote Similarity 0.6993 NPC84911
Remote Similarity 0.6993 NPC150259
Remote Similarity 0.6993 NPC105127
Remote Similarity 0.6966 NPC329825
Remote Similarity 0.6957 NPC325903
Remote Similarity 0.6928 NPC29886
Remote Similarity 0.6928 NPC261195
Remote Similarity 0.6928 NPC325252
Remote Similarity 0.6919 NPC314919
Remote Similarity 0.6913 NPC89490
Remote Similarity 0.6903 NPC73767
Remote Similarity 0.6903 NPC110126
Remote Similarity 0.6901 NPC148140
Remote Similarity 0.6883 NPC65408
Remote Similarity 0.6882 NPC471579
Remote Similarity 0.6879 NPC20144
Remote Similarity 0.6867 NPC475105
Remote Similarity 0.6867 NPC475090
Remote Similarity 0.6867 NPC329896
Remote Similarity 0.6863 NPC198988
Remote Similarity 0.6859 NPC469783
Remote Similarity 0.6859 NPC469761
Remote Similarity 0.6859 NPC469768
Remote Similarity 0.6859 NPC469784
Remote Similarity 0.6859 NPC469779
Remote Similarity 0.6859 NPC469767
Remote Similarity 0.6859 NPC279081
Remote Similarity 0.6859 NPC469780
Remote Similarity 0.6855 NPC143872
Remote Similarity 0.6853 NPC81561
Remote Similarity 0.6848 NPC470204
Remote Similarity 0.6848 NPC122141
Remote Similarity 0.6846 NPC471313
Remote Similarity 0.6846 NPC471311
Remote Similarity 0.6829 NPC236711
Remote Similarity 0.6816 NPC315617
Remote Similarity 0.6816 NPC314058
Remote Similarity 0.6816 NPC316359
Remote Similarity 0.6816 NPC316018
Remote Similarity 0.6815 NPC469766
Remote Similarity 0.6807 NPC470203
Remote Similarity 0.6807 NPC225018
Remote Similarity 0.6806 NPC54102
Remote Similarity 0.6806 NPC162689
Remote Similarity 0.6795 NPC88097
Remote Similarity 0.679 NPC470233
Remote Similarity 0.6788 NPC293487
Remote Similarity 0.6772 NPC190296
Remote Similarity 0.6768 NPC115049
Remote Similarity 0.6761 NPC143156
Remote Similarity 0.6752 NPC230002
Remote Similarity 0.675 NPC288838
Remote Similarity 0.6748 NPC138842
Remote Similarity 0.6712 NPC215519
Remote Similarity 0.6706 NPC97343
Remote Similarity 0.6687 NPC204141
Remote Similarity 0.6687 NPC285731
Remote Similarity 0.6687 NPC56765
Remote Similarity 0.6687 NPC314372
Remote Similarity 0.6687 NPC159856
Remote Similarity 0.6667 NPC478184
Remote Similarity 0.6667 NPC478182
Remote Similarity 0.6667 NPC317105
Remote Similarity 0.6667 NPC471322
Remote Similarity 0.6648 NPC83381
Remote Similarity 0.6627 NPC274229
Remote Similarity 0.6627 NPC469897
Remote Similarity 0.6627 NPC129721
Remote Similarity 0.6626 NPC53947
Remote Similarity 0.6623 NPC212125
Remote Similarity 0.6623 NPC330326
Remote Similarity 0.6607 NPC478185
Remote Similarity 0.6606 NPC229055
Remote Similarity 0.6605 NPC471957
Remote Similarity 0.6603 NPC218268
Remote Similarity 0.6601 NPC315320
Remote Similarity 0.6597 NPC84268
Remote Similarity 0.6588 NPC56233
Remote Similarity 0.6588 NPC478183
Remote Similarity 0.6584 NPC469525
Remote Similarity 0.6582 NPC104483
Remote Similarity 0.6573 NPC473901
Remote Similarity 0.6566 NPC51054
Remote Similarity 0.6561 NPC125746
Remote Similarity 0.6556 NPC135488
Remote Similarity 0.6552 NPC280852
Remote Similarity 0.6548 NPC44773
Remote Similarity 0.6548 NPC215584
Remote Similarity 0.6541 NPC115611
Remote Similarity 0.6533 NPC122718
Remote Similarity 0.6524 NPC24678
Remote Similarity 0.6524 NPC105818
Remote Similarity 0.6519 NPC213774
Remote Similarity 0.6513 NPC306397
Remote Similarity 0.6512 NPC32534
Remote Similarity 0.6512 NPC91895
Remote Similarity 0.6503 NPC296163
Remote Similarity 0.65 NPC473868
Remote Similarity 0.65 NPC63157
Remote Similarity 0.6494 NPC317054
Remote Similarity 0.6494 NPC22079
Remote Similarity 0.6488 NPC318065
Remote Similarity 0.6488 NPC206819
Remote Similarity 0.6488 NPC41257
Remote Similarity 0.6485 NPC470823
Remote Similarity 0.6485 NPC472260
Remote Similarity 0.6485 NPC216713
Remote Similarity 0.6481 NPC467188
Remote Similarity 0.6481 NPC470440
Remote Similarity 0.6474 NPC82331
Remote Similarity 0.6471 NPC90723
Remote Similarity 0.6457 NPC474958
Remote Similarity 0.645 NPC279918
Remote Similarity 0.6447 NPC476140
Remote Similarity 0.6446 NPC200214
Remote Similarity 0.6446 NPC73952
Remote Similarity 0.6446 NPC141926
Remote Similarity 0.6446 NPC469760
Remote Similarity 0.6446 NPC259644
Remote Similarity 0.6446 NPC469786
Remote Similarity 0.6446 NPC469765
Remote Similarity 0.6446 NPC469763
Remote Similarity 0.6446 NPC25008
Remote Similarity 0.6442 NPC316069
Remote Similarity 0.6438 NPC476566
Remote Similarity 0.6438 NPC2949
Remote Similarity 0.6438 NPC59084
Remote Similarity 0.6433 NPC325599
Remote Similarity 0.6429 NPC216643
Remote Similarity 0.6429 NPC286427
Remote Similarity 0.6412 NPC282231
Remote Similarity 0.641 NPC322488
Remote Similarity 0.6407 NPC34844
Remote Similarity 0.6407 NPC211572
Remote Similarity 0.6407 NPC212376
Remote Similarity 0.6407 NPC70922
Remote Similarity 0.6407 NPC75540
Remote Similarity 0.6407 NPC80597
Remote Similarity 0.6405 NPC165370
Remote Similarity 0.6402 NPC105811
Remote Similarity 0.64 NPC41174
Remote Similarity 0.64 NPC469529
Remote Similarity 0.64 NPC469938
Remote Similarity 0.64 NPC297034
Remote Similarity 0.6395 NPC49217
Remote Similarity 0.6392 NPC29702
Remote Similarity 0.6391 NPC92796
Remote Similarity 0.6391 NPC135141
Remote Similarity 0.6391 NPC80681
Remote Similarity 0.6374 NPC265100
Remote Similarity 0.6369 NPC469785

Drug Structure

External Identifiers

TTD   DIB001232
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   162144
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  258.07
ALogP  0.3908
MLogP  2.34
XLogP  2.801
HDA  4
HBD  0
Rotatable Bonds  3
TPSA  40.85
RO5 Violation  0