Drug Information

Drug ID:  NPD1395
Drug Name:  
Molecular Formula:  C14H20N4O
Canonical SMILES:  C1CCN(CC1)CC1CONC(=N1)c1cccnc1
Standard InCHI:  InChI=1S/C14H20N4O/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17)
Standard InCHIKey:  QWVRTSZDKPRPDF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1395

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 0.7857 NPC146373
Intermediate Similarity 0.7857 NPC245244
Intermediate Similarity 0.7857 NPC166424
Intermediate Similarity 0.7817 NPC89490
Intermediate Similarity 0.7778 NPC101165
Intermediate Similarity 0.7762 NPC329896
Intermediate Similarity 0.7762 NPC475105
Intermediate Similarity 0.7762 NPC475090
Intermediate Similarity 0.7655 NPC471322
Intermediate Similarity 0.7589 NPC290094
Intermediate Similarity 0.7571 NPC265605
Intermediate Similarity 0.7571 NPC182570
Intermediate Similarity 0.7571 NPC48564
Intermediate Similarity 0.7535 NPC27740
Intermediate Similarity 0.7535 NPC476322
Intermediate Similarity 0.7444 NPC76540
Intermediate Similarity 0.7431 NPC169625
Intermediate Similarity 0.7431 NPC202957
Intermediate Similarity 0.741 NPC240136
Intermediate Similarity 0.741 NPC471402
Intermediate Similarity 0.741 NPC297486
Intermediate Similarity 0.7407 NPC27802
Intermediate Similarity 0.7397 NPC476131
Intermediate Similarity 0.7379 NPC471311
Intermediate Similarity 0.7379 NPC471313
Intermediate Similarity 0.7347 NPC69914
Intermediate Similarity 0.7297 NPC324611
Intermediate Similarity 0.7297 NPC256893
Intermediate Similarity 0.7284 NPC225018
Intermediate Similarity 0.7273 NPC329825
Intermediate Similarity 0.7266 NPC84268
Intermediate Similarity 0.726 NPC306397
Intermediate Similarity 0.7234 NPC91958
Intermediate Similarity 0.7174 NPC235843
Intermediate Similarity 0.7171 NPC65408
Intermediate Similarity 0.7143 NPC165370
Intermediate Similarity 0.7143 NPC212125
Intermediate Similarity 0.7121 NPC83987
Intermediate Similarity 0.7114 NPC282398
Intermediate Similarity 0.7113 NPC143603
Intermediate Similarity 0.7107 NPC40070
Intermediate Similarity 0.7037 NPC51054
Intermediate Similarity 0.703 NPC478184
Remote Similarity 0.6994 NPC469897
Remote Similarity 0.6993 NPC29702
Remote Similarity 0.6986 NPC46358
Remote Similarity 0.6981 NPC470111
Remote Similarity 0.698 NPC471589
Remote Similarity 0.697 NPC71079
Remote Similarity 0.697 NPC59779
Remote Similarity 0.697 NPC471177
Remote Similarity 0.697 NPC124542
Remote Similarity 0.6959 NPC135488
Remote Similarity 0.6948 NPC471312
Remote Similarity 0.6948 NPC314102
Remote Similarity 0.6948 NPC251722
Remote Similarity 0.6943 NPC20144
Remote Similarity 0.6934 NPC231655
Remote Similarity 0.6928 NPC469813
Remote Similarity 0.6928 NPC474217
Remote Similarity 0.6928 NPC476446
Remote Similarity 0.6928 NPC78375
Remote Similarity 0.6909 NPC122141
Remote Similarity 0.6899 NPC471323
Remote Similarity 0.6886 NPC85918
Remote Similarity 0.6859 NPC88097
Remote Similarity 0.6852 NPC470233
Remote Similarity 0.6848 NPC293487
Remote Similarity 0.6845 NPC278366
Remote Similarity 0.6845 NPC127730
Remote Similarity 0.6842 NPC317054
Remote Similarity 0.6826 NPC478182
Remote Similarity 0.6813 NPC143872
Remote Similarity 0.681 NPC138842
Remote Similarity 0.6797 NPC330326
Remote Similarity 0.6788 NPC193740
Remote Similarity 0.6788 NPC138018
Remote Similarity 0.6786 NPC471178
Remote Similarity 0.6776 NPC315320
Remote Similarity 0.677 NPC477974
Remote Similarity 0.6768 NPC209362
Remote Similarity 0.6765 NPC32534
Remote Similarity 0.6763 NPC68354
Remote Similarity 0.6752 NPC32002
Remote Similarity 0.6752 NPC315348
Remote Similarity 0.6752 NPC316811
Remote Similarity 0.675 NPC469525
Remote Similarity 0.675 NPC285731
Remote Similarity 0.675 NPC86288
Remote Similarity 0.675 NPC467188
Remote Similarity 0.6744 NPC275305
Remote Similarity 0.6744 NPC37423
Remote Similarity 0.6726 NPC469541
Remote Similarity 0.6708 NPC63545
Remote Similarity 0.6707 NPC470204
Remote Similarity 0.6705 NPC203754
Remote Similarity 0.6705 NPC150048
Remote Similarity 0.6687 NPC213914
Remote Similarity 0.6687 NPC236711
Remote Similarity 0.6667 NPC194411
Remote Similarity 0.6667 NPC469811
Remote Similarity 0.6667 NPC105811
Remote Similarity 0.6667 NPC467063
Remote Similarity 0.6667 NPC470203
Remote Similarity 0.6667 NPC116961
Remote Similarity 0.6667 NPC478185
Remote Similarity 0.6667 NPC120070
Remote Similarity 0.6667 NPC476454
Remote Similarity 0.6667 NPC201380
Remote Similarity 0.6667 NPC179787
Remote Similarity 0.6647 NPC56233
Remote Similarity 0.6647 NPC54988
Remote Similarity 0.6647 NPC478183
Remote Similarity 0.6646 NPC314372
Remote Similarity 0.6646 NPC110126
Remote Similarity 0.6646 NPC73767
Remote Similarity 0.6629 NPC215795
Remote Similarity 0.6629 NPC176199
Remote Similarity 0.6627 NPC476464
Remote Similarity 0.6626 NPC321911
Remote Similarity 0.6625 NPC190296
Remote Similarity 0.6624 NPC105127
Remote Similarity 0.6609 NPC280852
Remote Similarity 0.6608 NPC63751
Remote Similarity 0.6607 NPC279918
Remote Similarity 0.6607 NPC255229
Remote Similarity 0.6607 NPC81229
Remote Similarity 0.6606 NPC325903
Remote Similarity 0.6599 NPC11863
Remote Similarity 0.6591 NPC24864
Remote Similarity 0.6587 NPC167635
Remote Similarity 0.6582 NPC169433
Remote Similarity 0.6582 NPC104049
Remote Similarity 0.6581 NPC322488
Remote Similarity 0.6577 NPC56856
Remote Similarity 0.6571 NPC326575
Remote Similarity 0.657 NPC91895
Remote Similarity 0.6568 NPC282231
Remote Similarity 0.6566 NPC263455
Remote Similarity 0.6566 NPC476219
Remote Similarity 0.6561 NPC96102
Remote Similarity 0.655 NPC49217
Remote Similarity 0.655 NPC49954
Remote Similarity 0.655 NPC474561
Remote Similarity 0.655 NPC98187
Remote Similarity 0.6548 NPC56765
Remote Similarity 0.6548 NPC318065
Remote Similarity 0.6548 NPC206819
Remote Similarity 0.6548 NPC475990
Remote Similarity 0.6545 NPC70406
Remote Similarity 0.6543 NPC204141
Remote Similarity 0.6543 NPC159856
Remote Similarity 0.6536 NPC313823
Remote Similarity 0.6536 NPC15102
Remote Similarity 0.6534 NPC11126
Remote Similarity 0.6534 NPC12649
Remote Similarity 0.6529 NPC97367
Remote Similarity 0.6528 NPC473901
Remote Similarity 0.6527 NPC469785
Remote Similarity 0.6519 NPC150259
Remote Similarity 0.6519 NPC125746
Remote Similarity 0.6519 NPC84911
Remote Similarity 0.6516 NPC82295
Remote Similarity 0.6512 NPC317430
Remote Similarity 0.6512 NPC319456
Remote Similarity 0.65 NPC469784
Remote Similarity 0.65 NPC469761
Remote Similarity 0.65 NPC469768
Remote Similarity 0.65 NPC469767
Remote Similarity 0.65 NPC469783
Remote Similarity 0.65 NPC469779
Remote Similarity 0.65 NPC469780
Remote Similarity 0.6497 NPC198988
Remote Similarity 0.6494 NPC472123
Remote Similarity 0.6491 NPC477975
Remote Similarity 0.6488 NPC469762
Remote Similarity 0.6488 NPC129721
Remote Similarity 0.6485 NPC105818
Remote Similarity 0.6485 NPC24678
Remote Similarity 0.648 NPC108011
Remote Similarity 0.6477 NPC59269
Remote Similarity 0.6463 NPC100726
Remote Similarity 0.6463 NPC21605
Remote Similarity 0.646 NPC469766
Remote Similarity 0.6457 NPC471579
Remote Similarity 0.6457 NPC469938
Remote Similarity 0.6456 NPC325252
Remote Similarity 0.6456 NPC261195
Remote Similarity 0.6456 NPC328029
Remote Similarity 0.6456 NPC29886
Remote Similarity 0.6448 NPC473763
Remote Similarity 0.6448 NPC117244
Remote Similarity 0.6446 NPC472260
Remote Similarity 0.6444 NPC308931
Remote Similarity 0.6444 NPC99939
Remote Similarity 0.6442 NPC470440
Remote Similarity 0.6441 NPC265710
Remote Similarity 0.6438 NPC104483
Remote Similarity 0.6437 NPC201634
Remote Similarity 0.6437 NPC470498

Drug Structure

External Identifiers

TTD   DNCL002954
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6421776
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  260.16
ALogP  -1.5976
MLogP  2.45
XLogP  1.599
HDA  3
HBD  1
Rotatable Bonds  3
TPSA  49.75
RO5 Violation  0