Drug Information

Drug ID:  NPD704
Drug Name:  
Molecular Formula:  C12H11N3OS
Canonical SMILES:  OC(=N)c1ccn2c1CSC2c1cccnc1
Standard InCHI:  InChI=1S/C12H11N3OS/c13-11(16)9-3-5-15-10(9)7-17-12(15)8-2-1-4-14-6-8/h1-6,12H,7H2,(H2,13,16)
Standard InCHIKey:  ARFOASMERCHFBY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD704

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 0.7852 NPC306397
Intermediate Similarity 0.7733 NPC212125
Intermediate Similarity 0.7651 NPC131718
Intermediate Similarity 0.75 NPC165370
Intermediate Similarity 0.75 NPC216713
Intermediate Similarity 0.7456 NPC102423
Intermediate Similarity 0.7452 NPC29702
Intermediate Similarity 0.7425 NPC138018
Intermediate Similarity 0.7419 NPC256893
Intermediate Similarity 0.7308 NPC324611
Intermediate Similarity 0.7301 NPC159856
Intermediate Similarity 0.7278 NPC92796
Intermediate Similarity 0.7278 NPC135141
Intermediate Similarity 0.7249 NPC143325
Intermediate Similarity 0.7233 NPC328029
Intermediate Similarity 0.7219 NPC182570
Intermediate Similarity 0.7219 NPC48564
Intermediate Similarity 0.7219 NPC265605
Intermediate Similarity 0.7219 NPC212742
Intermediate Similarity 0.7212 NPC471957
Intermediate Similarity 0.7207 NPC48938
Intermediate Similarity 0.72 NPC313791
Intermediate Similarity 0.719 NPC27740
Intermediate Similarity 0.7126 NPC24678
Intermediate Similarity 0.7126 NPC105818
Intermediate Similarity 0.7126 NPC319456
Intermediate Similarity 0.7104 NPC472289
Intermediate Similarity 0.7093 NPC59779
Intermediate Similarity 0.7093 NPC471177
Intermediate Similarity 0.7093 NPC124542
Intermediate Similarity 0.7091 NPC314372
Intermediate Similarity 0.7086 NPC91895
Intermediate Similarity 0.7083 NPC470823
Intermediate Similarity 0.7081 NPC114310
Intermediate Similarity 0.7079 NPC248454
Intermediate Similarity 0.7073 NPC190296
Intermediate Similarity 0.7052 NPC162268
Intermediate Similarity 0.7051 NPC471313
Intermediate Similarity 0.7051 NPC471311
Intermediate Similarity 0.7041 NPC200214
Intermediate Similarity 0.7025 NPC315320
Intermediate Similarity 0.7018 NPC129721
Intermediate Similarity 0.7011 NPC471178
Intermediate Similarity 0.7 NPC249662
Intermediate Similarity 0.7 NPC164228
Remote Similarity 0.6988 NPC285731
Remote Similarity 0.6982 NPC472260
Remote Similarity 0.6977 NPC230869
Remote Similarity 0.6954 NPC97367
Remote Similarity 0.6954 NPC476118
Remote Similarity 0.6941 NPC469786
Remote Similarity 0.6941 NPC469763
Remote Similarity 0.6941 NPC469760
Remote Similarity 0.6941 NPC259644
Remote Similarity 0.6941 NPC469765
Remote Similarity 0.6941 NPC73952
Remote Similarity 0.6941 NPC25008
Remote Similarity 0.6928 NPC471323
Remote Similarity 0.6927 NPC150048
Remote Similarity 0.6927 NPC203754
Remote Similarity 0.6923 NPC151489
Remote Similarity 0.6923 NPC163055
Remote Similarity 0.6923 NPC220765
Remote Similarity 0.6902 NPC171171
Remote Similarity 0.6901 NPC211572
Remote Similarity 0.6901 NPC75540
Remote Similarity 0.6901 NPC477815
Remote Similarity 0.6901 NPC212376
Remote Similarity 0.6901 NPC80597
Remote Similarity 0.6901 NPC70922
Remote Similarity 0.6891 NPC138562
Remote Similarity 0.689 NPC110126
Remote Similarity 0.6889 NPC184964
Remote Similarity 0.6889 NPC96890
Remote Similarity 0.6885 NPC204717
Remote Similarity 0.6875 NPC98187
Remote Similarity 0.6875 NPC49217
Remote Similarity 0.6871 NPC105127
Remote Similarity 0.6871 NPC65408
Remote Similarity 0.6865 NPC46580
Remote Similarity 0.6864 NPC288445
Remote Similarity 0.686 NPC469785
Remote Similarity 0.6859 NPC476322
Remote Similarity 0.6857 NPC478184
Remote Similarity 0.6848 NPC314002
Remote Similarity 0.6848 NPC15102
Remote Similarity 0.6845 NPC288838
Remote Similarity 0.6842 NPC471402
Remote Similarity 0.6842 NPC297486
Remote Similarity 0.6842 NPC240136
Remote Similarity 0.6839 NPC25899
Remote Similarity 0.6839 NPC63338
Remote Similarity 0.6839 NPC324203
Remote Similarity 0.6839 NPC322976
Remote Similarity 0.6832 NPC322488
Remote Similarity 0.6824 NPC27802
Remote Similarity 0.6821 NPC469762
Remote Similarity 0.6815 NPC146373
Remote Similarity 0.6815 NPC245244
Remote Similarity 0.6815 NPC166424
Remote Similarity 0.6813 NPC24864
Remote Similarity 0.681 NPC96102
Remote Similarity 0.6809 NPC324149
Remote Similarity 0.68 NPC48192
Remote Similarity 0.6795 NPC46358
Remote Similarity 0.6793 NPC284678
Remote Similarity 0.6788 NPC73767
Remote Similarity 0.6786 NPC167400
Remote Similarity 0.678 NPC41717
Remote Similarity 0.677 NPC82295
Remote Similarity 0.677 NPC174421
Remote Similarity 0.677 NPC471322
Remote Similarity 0.6768 NPC84911
Remote Similarity 0.6768 NPC150259
Remote Similarity 0.6763 NPC141353
Remote Similarity 0.6761 NPC311276
Remote Similarity 0.6761 NPC476446
Remote Similarity 0.6761 NPC469813
Remote Similarity 0.6761 NPC78375
Remote Similarity 0.676 NPC158129
Remote Similarity 0.6757 NPC295158
Remote Similarity 0.6746 NPC63545
Remote Similarity 0.6743 NPC279918
Remote Similarity 0.674 NPC476419
Remote Similarity 0.6735 NPC76540
Remote Similarity 0.6725 NPC53947
Remote Similarity 0.6725 NPC40070
Remote Similarity 0.6719 NPC474916
Remote Similarity 0.6719 NPC212213
Remote Similarity 0.6708 NPC282398
Remote Similarity 0.6707 NPC476454
Remote Similarity 0.6707 NPC261195
Remote Similarity 0.6707 NPC29886
Remote Similarity 0.6706 NPC470111
Remote Similarity 0.6706 NPC469811
Remote Similarity 0.6706 NPC201380
Remote Similarity 0.6706 NPC179787
Remote Similarity 0.6705 NPC63562
Remote Similarity 0.6705 NPC263455
Remote Similarity 0.6705 NPC282231
Remote Similarity 0.6704 NPC314940
Remote Similarity 0.6704 NPC194411
Remote Similarity 0.6704 NPC473764
Remote Similarity 0.6703 NPC59269
Remote Similarity 0.6688 NPC290094
Remote Similarity 0.6688 NPC91958
Remote Similarity 0.6687 NPC89490
Remote Similarity 0.6686 NPC293487
Remote Similarity 0.6686 NPC470233
Remote Similarity 0.6684 NPC475070
Remote Similarity 0.6684 NPC278434
Remote Similarity 0.6667 NPC42979
Remote Similarity 0.6667 NPC141377
Remote Similarity 0.6667 NPC471312
Remote Similarity 0.6667 NPC77555
Remote Similarity 0.6667 NPC215795
Remote Similarity 0.6667 NPC321911
Remote Similarity 0.6667 NPC317105
Remote Similarity 0.6667 NPC176199
Remote Similarity 0.6667 NPC470498
Remote Similarity 0.6648 NPC224764
Remote Similarity 0.6647 NPC469783
Remote Similarity 0.6647 NPC469779
Remote Similarity 0.6647 NPC312860
Remote Similarity 0.6647 NPC469767
Remote Similarity 0.6647 NPC220523
Remote Similarity 0.6647 NPC469784
Remote Similarity 0.6647 NPC469768
Remote Similarity 0.6647 NPC469761
Remote Similarity 0.6647 NPC469780
Remote Similarity 0.6647 NPC279081
Remote Similarity 0.6646 NPC475105
Remote Similarity 0.6646 NPC329896
Remote Similarity 0.6646 NPC476131
Remote Similarity 0.6646 NPC475090
Remote Similarity 0.6635 NPC60006
Remote Similarity 0.6633 NPC200836
Remote Similarity 0.6632 NPC99666
Remote Similarity 0.6632 NPC192315
Remote Similarity 0.6632 NPC131887
Remote Similarity 0.6629 NPC132680
Remote Similarity 0.6629 NPC269919
Remote Similarity 0.6627 NPC159630
Remote Similarity 0.6627 NPC230085
Remote Similarity 0.6623 NPC235843
Remote Similarity 0.6622 NPC231655
Remote Similarity 0.662 NPC39092
Remote Similarity 0.6615 NPC242209
Remote Similarity 0.6612 NPC64436
Remote Similarity 0.6611 NPC256828
Remote Similarity 0.6607 NPC469766
Remote Similarity 0.6605 NPC69914
Remote Similarity 0.6598 NPC474767
Remote Similarity 0.6598 NPC476167
Remote Similarity 0.6597 NPC329541
Remote Similarity 0.6593 NPC37423
Remote Similarity 0.6593 NPC275305
Remote Similarity 0.6592 NPC54988
Remote Similarity 0.6592 NPC160105
Remote Similarity 0.6592 NPC474561

Drug Structure

External Identifiers

TTD   DIB003694
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  245.06
ALogP  0.666
MLogP  2.23
XLogP  2.097
HDA  4
HBD  2
Rotatable Bonds  3
TPSA  87.2
RO5 Violation  0