Drug Information

Drug ID:  NPD1002
Drug Name:  
Molecular Formula:  C13H14N4O2
Canonical SMILES:  O=N(=O)c1ccc2c(c1)ccc(n2)N1CCNCC1
Standard InCHI:  InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
Standard InCHIKey:  GGDBEAVVGFNWIA-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1002

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 0.7764 NPC204141
Intermediate Similarity 0.7651 NPC476219
Intermediate Similarity 0.7562 NPC88097
Intermediate Similarity 0.7486 NPC317054
Intermediate Similarity 0.7438 NPC125746
Intermediate Similarity 0.7427 NPC225018
Intermediate Similarity 0.7421 NPC198988
Intermediate Similarity 0.7375 NPC325252
Intermediate Similarity 0.7337 NPC476297
Intermediate Similarity 0.7267 NPC470204
Intermediate Similarity 0.7225 NPC470203
Intermediate Similarity 0.7184 NPC247987
Intermediate Similarity 0.7168 NPC122141
Intermediate Similarity 0.7151 NPC236711
Intermediate Similarity 0.7143 NPC114209
Intermediate Similarity 0.7126 NPC470440
Intermediate Similarity 0.711 NPC475990
Intermediate Similarity 0.711 NPC221786
Intermediate Similarity 0.711 NPC474880
Intermediate Similarity 0.7091 NPC115611
Intermediate Similarity 0.7083 NPC143872
Intermediate Similarity 0.7059 NPC54102
Intermediate Similarity 0.7059 NPC162689
Intermediate Similarity 0.7055 NPC218268
Intermediate Similarity 0.7041 NPC21605
Intermediate Similarity 0.7039 NPC148140
Intermediate Similarity 0.7011 NPC108011
Intermediate Similarity 0.7006 NPC20144
Remote Similarity 0.6993 NPC81561
Remote Similarity 0.6988 NPC2949
Remote Similarity 0.6988 NPC59084
Remote Similarity 0.6971 NPC229173
Remote Similarity 0.6959 NPC33421
Remote Similarity 0.6957 NPC22079
Remote Similarity 0.6946 NPC63157
Remote Similarity 0.6946 NPC473868
Remote Similarity 0.6943 NPC46358
Remote Similarity 0.6941 NPC469811
Remote Similarity 0.6914 NPC300238
Remote Similarity 0.691 NPC49217
Remote Similarity 0.6901 NPC321911
Remote Similarity 0.6893 NPC271797
Remote Similarity 0.6893 NPC21174
Remote Similarity 0.6886 NPC284635
Remote Similarity 0.6885 NPC265710
Remote Similarity 0.6882 NPC63545
Remote Similarity 0.6879 NPC325903
Remote Similarity 0.6879 NPC41174
Remote Similarity 0.6879 NPC232798
Remote Similarity 0.6859 NPC215519
Remote Similarity 0.6854 NPC195507
Remote Similarity 0.6854 NPC2165
Remote Similarity 0.6852 NPC282398
Remote Similarity 0.6848 NPC96102
Remote Similarity 0.6848 NPC16659
Remote Similarity 0.6842 NPC201380
Remote Similarity 0.6842 NPC179787
Remote Similarity 0.6842 NPC470111
Remote Similarity 0.6839 NPC120070
Remote Similarity 0.6831 NPC473380
Remote Similarity 0.6831 NPC240088
Remote Similarity 0.6826 NPC110126
Remote Similarity 0.6826 NPC73767
Remote Similarity 0.6824 NPC469525
Remote Similarity 0.6818 NPC56765
Remote Similarity 0.6813 NPC250361
Remote Similarity 0.681 NPC101165
Remote Similarity 0.681 NPC82295
Remote Similarity 0.6807 NPC84911
Remote Similarity 0.6807 NPC314102
Remote Similarity 0.6807 NPC105127
Remote Similarity 0.6807 NPC251722
Remote Similarity 0.6792 NPC122718
Remote Similarity 0.6782 NPC138842
Remote Similarity 0.6778 NPC317430
Remote Similarity 0.6766 NPC169433
Remote Similarity 0.6763 NPC40070
Remote Similarity 0.6758 NPC161861
Remote Similarity 0.6755 NPC135601
Remote Similarity 0.6755 NPC141612
Remote Similarity 0.6755 NPC17273
Remote Similarity 0.675 NPC245244
Remote Similarity 0.675 NPC146373
Remote Similarity 0.675 NPC166424
Remote Similarity 0.6747 NPC261195
Remote Similarity 0.6747 NPC29886
Remote Similarity 0.674 NPC474897
Remote Similarity 0.674 NPC32534
Remote Similarity 0.6738 NPC21429
Remote Similarity 0.6728 NPC473762
Remote Similarity 0.6726 NPC104483
Remote Similarity 0.6724 NPC470233
Remote Similarity 0.6723 NPC6436
Remote Similarity 0.672 NPC307191
Remote Similarity 0.6706 NPC190296
Remote Similarity 0.6687 NPC473587
Remote Similarity 0.6686 NPC469783
Remote Similarity 0.6686 NPC469768
Remote Similarity 0.6686 NPC469779
Remote Similarity 0.6686 NPC279081
Remote Similarity 0.6686 NPC469784
Remote Similarity 0.6686 NPC469767
Remote Similarity 0.6686 NPC469780
Remote Similarity 0.6686 NPC469761
Remote Similarity 0.6667 NPC472123
Remote Similarity 0.6667 NPC473930
Remote Similarity 0.6649 NPC467063
Remote Similarity 0.6647 NPC216159
Remote Similarity 0.6647 NPC277157
Remote Similarity 0.6647 NPC469766
Remote Similarity 0.6646 NPC475428
Remote Similarity 0.6629 NPC318065
Remote Similarity 0.6629 NPC206819
Remote Similarity 0.6628 NPC314372
Remote Similarity 0.6628 NPC159856
Remote Similarity 0.6627 NPC312092
Remote Similarity 0.6611 NPC469541
Remote Similarity 0.6611 NPC317105
Remote Similarity 0.6611 NPC90723
Remote Similarity 0.661 NPC476464
Remote Similarity 0.661 NPC51054
Remote Similarity 0.6606 NPC475450
Remote Similarity 0.6606 NPC179365
Remote Similarity 0.6605 NPC476140
Remote Similarity 0.6596 NPC472110
Remote Similarity 0.6596 NPC472109
Remote Similarity 0.6595 NPC280852
Remote Similarity 0.6592 NPC215584
Remote Similarity 0.6592 NPC44773
Remote Similarity 0.6592 NPC81229
Remote Similarity 0.6592 NPC255229
Remote Similarity 0.659 NPC288838
Remote Similarity 0.6588 NPC238499
Remote Similarity 0.6588 NPC230002
Remote Similarity 0.658 NPC272458
Remote Similarity 0.6576 NPC208060
Remote Similarity 0.6575 NPC17751
Remote Similarity 0.6575 NPC280864
Remote Similarity 0.6573 NPC286427
Remote Similarity 0.6561 NPC472294
Remote Similarity 0.6558 NPC314141
Remote Similarity 0.6556 NPC194881
Remote Similarity 0.6552 NPC471957
Remote Similarity 0.6541 NPC297034
Remote Similarity 0.6536 NPC41257
Remote Similarity 0.6524 NPC89490
Remote Similarity 0.6522 NPC201634
Remote Similarity 0.6519 NPC478184
Remote Similarity 0.6514 NPC288445
Remote Similarity 0.6514 NPC37548
Remote Similarity 0.6508 NPC472108
Remote Similarity 0.6508 NPC139291
Remote Similarity 0.6506 NPC471322
Remote Similarity 0.6503 NPC278874
Remote Similarity 0.6497 NPC200214
Remote Similarity 0.6497 NPC281094
Remote Similarity 0.6494 NPC478186
Remote Similarity 0.6485 NPC329896
Remote Similarity 0.6485 NPC475105
Remote Similarity 0.6485 NPC475090
Remote Similarity 0.6482 NPC469308
Remote Similarity 0.6481 NPC27740
Remote Similarity 0.648 NPC469897
Remote Similarity 0.6477 NPC24678
Remote Similarity 0.6477 NPC53947
Remote Similarity 0.6477 NPC105818
Remote Similarity 0.6474 NPC242556
Remote Similarity 0.6467 NPC194411
Remote Similarity 0.6464 NPC224632
Remote Similarity 0.6457 NPC477134
Remote Similarity 0.6455 NPC477891
Remote Similarity 0.6455 NPC144114
Remote Similarity 0.6453 NPC116555
Remote Similarity 0.6452 NPC471579
Remote Similarity 0.6448 NPC56233
Remote Similarity 0.6447 NPC302790
Remote Similarity 0.6444 NPC293487
Remote Similarity 0.6441 NPC216713
Remote Similarity 0.6437 NPC285731
Remote Similarity 0.6437 NPC86288
Remote Similarity 0.6436 NPC475288
Remote Similarity 0.6433 NPC84268
Remote Similarity 0.6432 NPC105758
Remote Similarity 0.6432 NPC476688
Remote Similarity 0.6432 NPC476686
Remote Similarity 0.6421 NPC470205
Remote Similarity 0.642 NPC2272
Remote Similarity 0.6416 NPC42483
Remote Similarity 0.6415 NPC91958
Remote Similarity 0.6412 NPC150259
Remote Similarity 0.6409 NPC279918
Remote Similarity 0.6404 NPC25008
Remote Similarity 0.6404 NPC469760
Remote Similarity 0.6404 NPC469765
Remote Similarity 0.6404 NPC469786
Remote Similarity 0.6404 NPC469763
Remote Similarity 0.6404 NPC73952
Remote Similarity 0.6404 NPC259644
Remote Similarity 0.6402 NPC88110
Remote Similarity 0.6393 NPC274229

Drug Structure

External Identifiers

TTD   DNC011388
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5012
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  258.11
ALogP  0.2993
MLogP  2.23
XLogP  2.207
HDA  3
HBD  1
Rotatable Bonds  3
TPSA  71.3
RO5 Violation  0