Drug Information

Drug ID:  NPD797
Drug Name:  
Molecular Formula:  C12H16N5O2
Canonical SMILES:  CN(C(=[O+]n1nnc2c(c1=O)cccc2)N(C)C)C
Standard InCHI:  InChI=1S/C12H16N5O2/c1-15(2)12(16(3)4)19-17-11(18)9-7-5-6-8-10(9)13-14-17/h5-8H,1-4H3/q+1
Standard InCHIKey:  VUWHVUNQPYWNDG-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD797

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 0.7891 NPC177684
Intermediate Similarity 0.7891 NPC291962
Intermediate Similarity 0.7846 NPC39818
Intermediate Similarity 0.7829 NPC161956
Intermediate Similarity 0.7829 NPC112373
Intermediate Similarity 0.7829 NPC258531
Intermediate Similarity 0.7721 NPC207428
Intermediate Similarity 0.7634 NPC257490
Intermediate Similarity 0.7554 NPC300299
Intermediate Similarity 0.75 NPC172170
Intermediate Similarity 0.7424 NPC179605
Intermediate Similarity 0.7424 NPC279385
Intermediate Similarity 0.7368 NPC103292
Intermediate Similarity 0.7357 NPC316104
Intermediate Similarity 0.7357 NPC162417
Intermediate Similarity 0.7273 NPC83214
Intermediate Similarity 0.7267 NPC117032
Intermediate Similarity 0.7172 NPC471164
Intermediate Similarity 0.7172 NPC2823
Intermediate Similarity 0.7162 NPC324445
Intermediate Similarity 0.7124 NPC84317
Intermediate Similarity 0.7103 NPC207554
Intermediate Similarity 0.709 NPC226143
Intermediate Similarity 0.7083 NPC122553
Intermediate Similarity 0.7032 NPC154478
Intermediate Similarity 0.7023 NPC57051
Intermediate Similarity 0.7021 NPC316746
Remote Similarity 0.6884 NPC254698
Remote Similarity 0.6831 NPC187231
Remote Similarity 0.6831 NPC314431
Remote Similarity 0.6831 NPC280807
Remote Similarity 0.6812 NPC268534
Remote Similarity 0.6803 NPC469560
Remote Similarity 0.6761 NPC209389
Remote Similarity 0.6738 NPC322433
Remote Similarity 0.6714 NPC226794
Remote Similarity 0.6713 NPC194562
Remote Similarity 0.6711 NPC471574
Remote Similarity 0.669 NPC307437
Remote Similarity 0.669 NPC72473
Remote Similarity 0.669 NPC58827
Remote Similarity 0.6687 NPC113056
Remote Similarity 0.6687 NPC138293
Remote Similarity 0.6667 NPC470343
Remote Similarity 0.6667 NPC472244
Remote Similarity 0.6644 NPC253476
Remote Similarity 0.6643 NPC122235
Remote Similarity 0.6643 NPC313722
Remote Similarity 0.6643 NPC150863
Remote Similarity 0.6621 NPC40364
Remote Similarity 0.6613 NPC256452
Remote Similarity 0.66 NPC316202
Remote Similarity 0.6599 NPC173295
Remote Similarity 0.6597 NPC472245
Remote Similarity 0.6589 NPC38262
Remote Similarity 0.6585 NPC355
Remote Similarity 0.6579 NPC136002
Remote Similarity 0.6579 NPC470822
Remote Similarity 0.6561 NPC295021
Remote Similarity 0.6547 NPC130931
Remote Similarity 0.6513 NPC314287
Remote Similarity 0.6483 NPC477432
Remote Similarity 0.6481 NPC189116
Remote Similarity 0.6474 NPC144691
Remote Similarity 0.6467 NPC181527
Remote Similarity 0.6443 NPC471123
Remote Similarity 0.6442 NPC471130
Remote Similarity 0.6439 NPC55529
Remote Similarity 0.6434 NPC474926
Remote Similarity 0.6424 NPC315051
Remote Similarity 0.6424 NPC130251
Remote Similarity 0.642 NPC88970
Remote Similarity 0.6405 NPC308197
Remote Similarity 0.6389 NPC250476
Remote Similarity 0.6387 NPC259678
Remote Similarity 0.6382 NPC301760
Remote Similarity 0.6364 NPC192533
Remote Similarity 0.6358 NPC27904
Remote Similarity 0.6357 NPC326792
Remote Similarity 0.6327 NPC231382
Remote Similarity 0.6327 NPC314098
Remote Similarity 0.6316 NPC20322
Remote Similarity 0.631 NPC470548
Remote Similarity 0.6299 NPC469537
Remote Similarity 0.6291 NPC159722
Remote Similarity 0.629 NPC78154
Remote Similarity 0.6288 NPC167336
Remote Similarity 0.6279 NPC75496
Remote Similarity 0.6275 NPC43477
Remote Similarity 0.6266 NPC473329
Remote Similarity 0.6258 NPC190945
Remote Similarity 0.625 NPC319645
Remote Similarity 0.6235 NPC14849
Remote Similarity 0.6213 NPC469529
Remote Similarity 0.6209 NPC472243
Remote Similarity 0.6207 NPC205946
Remote Similarity 0.6203 NPC242000
Remote Similarity 0.619 NPC318183
Remote Similarity 0.6178 NPC470579
Remote Similarity 0.6176 NPC475607
Remote Similarity 0.6168 NPC475248
Remote Similarity 0.6168 NPC63047
Remote Similarity 0.6167 NPC472540
Remote Similarity 0.6167 NPC472539
Remote Similarity 0.6167 NPC470787
Remote Similarity 0.6159 NPC93653
Remote Similarity 0.6158 NPC471196
Remote Similarity 0.6158 NPC471195
Remote Similarity 0.6154 NPC130797
Remote Similarity 0.6149 NPC179224
Remote Similarity 0.6148 NPC164802
Remote Similarity 0.6142 NPC71140
Remote Similarity 0.614 NPC474081
Remote Similarity 0.6133 NPC472541
Remote Similarity 0.6133 NPC472542
Remote Similarity 0.6131 NPC181390
Remote Similarity 0.6125 NPC66936
Remote Similarity 0.6118 NPC475594
Remote Similarity 0.6118 NPC328611
Remote Similarity 0.6118 NPC248862
Remote Similarity 0.6115 NPC472242
Remote Similarity 0.6105 NPC131450
Remote Similarity 0.6105 NPC182057
Remote Similarity 0.6105 NPC147298
Remote Similarity 0.6096 NPC79698
Remote Similarity 0.609 NPC478040
Remote Similarity 0.6084 NPC27833
Remote Similarity 0.608 NPC141612
Remote Similarity 0.608 NPC17273
Remote Similarity 0.608 NPC135601
Remote Similarity 0.6069 NPC2982
Remote Similarity 0.6066 NPC106118
Remote Similarity 0.6065 NPC470301
Remote Similarity 0.6061 NPC291610
Remote Similarity 0.6059 NPC177261
Remote Similarity 0.6056 NPC228515
Remote Similarity 0.6056 NPC220698
Remote Similarity 0.6056 NPC229353
Remote Similarity 0.6054 NPC314278
Remote Similarity 0.6051 NPC314186
Remote Similarity 0.6048 NPC17497
Remote Similarity 0.6048 NPC262295
Remote Similarity 0.6048 NPC299582
Remote Similarity 0.6048 NPC305602
Remote Similarity 0.6045 NPC473418
Remote Similarity 0.6044 NPC471199
Remote Similarity 0.6036 NPC472118
Remote Similarity 0.6026 NPC238499
Remote Similarity 0.6026 NPC130655
Remote Similarity 0.6026 NPC472241
Remote Similarity 0.6025 NPC154602
Remote Similarity 0.6025 NPC243756
Remote Similarity 0.6024 NPC242116
Remote Similarity 0.6024 NPC472117
Remote Similarity 0.6016 NPC246757
Remote Similarity 0.6016 NPC291070
Remote Similarity 0.6012 NPC214960
Remote Similarity 0.6012 NPC114637
Remote Similarity 0.6012 NPC475761
Remote Similarity 0.6012 NPC279527
Remote Similarity 0.6012 NPC474041
Remote Similarity 0.6 NPC300596
Remote Similarity 0.6 NPC276085
Remote Similarity 0.6 NPC237649
Remote Similarity 0.5988 NPC285381
Remote Similarity 0.5988 NPC122106
Remote Similarity 0.5987 NPC277157
Remote Similarity 0.5986 NPC31651
Remote Similarity 0.5976 NPC29285
Remote Similarity 0.5976 NPC63370
Remote Similarity 0.5976 NPC36836
Remote Similarity 0.5975 NPC478039
Remote Similarity 0.5972 NPC150323
Remote Similarity 0.5972 NPC316582
Remote Similarity 0.5966 NPC21429
Remote Similarity 0.5962 NPC186284
Remote Similarity 0.5962 NPC22082
Remote Similarity 0.596 NPC53044
Remote Similarity 0.5941 NPC471943
Remote Similarity 0.5939 NPC477887
Remote Similarity 0.5939 NPC222029
Remote Similarity 0.5939 NPC113946
Remote Similarity 0.5939 NPC123241
Remote Similarity 0.5936 NPC295548
Remote Similarity 0.5934 NPC198401
Remote Similarity 0.5932 NPC133003
Remote Similarity 0.5928 NPC293458
Remote Similarity 0.592 NPC475094
Remote Similarity 0.5915 NPC114808
Remote Similarity 0.5909 NPC323726
Remote Similarity 0.5909 NPC267508
Remote Similarity 0.5906 NPC292265
Remote Similarity 0.5896 NPC471743
Remote Similarity 0.5894 NPC126458
Remote Similarity 0.5893 NPC328270
Remote Similarity 0.5893 NPC204867
Remote Similarity 0.5887 NPC472164
Remote Similarity 0.5887 NPC33742
Remote Similarity 0.5886 NPC286994
Remote Similarity 0.5882 NPC473498

Drug Structure

External Identifiers

TTD   DNCL002410
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10882602
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  262.13
ALogP  -0.4092
MLogP  2.01
XLogP  1.746
HDA  5
HBD  0
Rotatable Bonds  7
TPSA  51.51
RO5 Violation  0