Drug Information

Drug ID:  NPD712
Drug Name:  
Molecular Formula:  C12H12Cl2N2O
Canonical SMILES:  CN(Cc1ccc2c(n1)c(O)c(cc2Cl)Cl)C
Standard InCHI:  InChI=1S/C12H12Cl2N2O/c1-16(2)6-7-3-4-8-9(13)5-10(14)12(17)11(8)15-7/h3-5,17H,6H2,1-2H3
Standard InCHIKey:  YZPOQCQXOSEMAZ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD712

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 0.7923 NPC473764
Intermediate Similarity 0.7923 NPC314940
Intermediate Similarity 0.7594 NPC252590
Intermediate Similarity 0.7463 NPC476167
Intermediate Similarity 0.7448 NPC478032
Intermediate Similarity 0.7419 NPC118511
Intermediate Similarity 0.7413 NPC192315
Intermediate Similarity 0.7394 NPC44161
Intermediate Similarity 0.7296 NPC42591
Intermediate Similarity 0.7207 NPC60553
Intermediate Similarity 0.7172 NPC314573
Intermediate Similarity 0.7129 NPC230403
Intermediate Similarity 0.7071 NPC156059
Intermediate Similarity 0.7065 NPC144381
Intermediate Similarity 0.7015 NPC230805
Intermediate Similarity 0.7014 NPC477111
Intermediate Similarity 0.7 NPC477113
Remote Similarity 0.69 NPC55038
Remote Similarity 0.6869 NPC149402
Remote Similarity 0.6859 NPC120798
Remote Similarity 0.685 NPC133306
Remote Similarity 0.6842 NPC249040
Remote Similarity 0.6832 NPC171171
Remote Similarity 0.6825 NPC475774
Remote Similarity 0.6825 NPC245816
Remote Similarity 0.6825 NPC476098
Remote Similarity 0.6825 NPC476138
Remote Similarity 0.6823 NPC79911
Remote Similarity 0.6816 NPC204717
Remote Similarity 0.6793 NPC470404
Remote Similarity 0.6793 NPC470394
Remote Similarity 0.6793 NPC470403
Remote Similarity 0.6789 NPC8022
Remote Similarity 0.6789 NPC470799
Remote Similarity 0.6786 NPC158129
Remote Similarity 0.6784 NPC72980
Remote Similarity 0.6782 NPC314002
Remote Similarity 0.6777 NPC470678
Remote Similarity 0.6772 NPC26872
Remote Similarity 0.6766 NPC220765
Remote Similarity 0.6736 NPC177404
Remote Similarity 0.6734 NPC184964
Remote Similarity 0.672 NPC470395
Remote Similarity 0.672 NPC153769
Remote Similarity 0.6714 NPC475070
Remote Similarity 0.6712 NPC477110
Remote Similarity 0.6702 NPC141353
Remote Similarity 0.67 NPC88363
Remote Similarity 0.6698 NPC18348
Remote Similarity 0.6698 NPC211813
Remote Similarity 0.6684 NPC25899
Remote Similarity 0.6683 NPC150048
Remote Similarity 0.6683 NPC288943
Remote Similarity 0.6683 NPC203754
Remote Similarity 0.6682 NPC474145
Remote Similarity 0.6682 NPC475841
Remote Similarity 0.6667 NPC324149
Remote Similarity 0.6667 NPC26850
Remote Similarity 0.6667 NPC471294
Remote Similarity 0.6651 NPC53344
Remote Similarity 0.665 NPC283152
Remote Similarity 0.6649 NPC124542
Remote Similarity 0.6649 NPC59779
Remote Similarity 0.6649 NPC257142
Remote Similarity 0.6649 NPC471177
Remote Similarity 0.6636 NPC118832
Remote Similarity 0.6636 NPC165349
Remote Similarity 0.6636 NPC274291
Remote Similarity 0.6636 NPC470500
Remote Similarity 0.6636 NPC329708
Remote Similarity 0.6636 NPC5145
Remote Similarity 0.6636 NPC47059
Remote Similarity 0.6636 NPC264166
Remote Similarity 0.6635 NPC128823
Remote Similarity 0.6634 NPC66083
Remote Similarity 0.6619 NPC267928
Remote Similarity 0.6614 NPC288445
Remote Similarity 0.6605 NPC476124
Remote Similarity 0.6605 NPC476121
Remote Similarity 0.6602 NPC242928
Remote Similarity 0.6601 NPC48938
Remote Similarity 0.66 NPC134586
Remote Similarity 0.6599 NPC278874
Remote Similarity 0.6596 NPC161292
Remote Similarity 0.6593 NPC103687
Remote Similarity 0.6593 NPC132631
Remote Similarity 0.659 NPC476116
Remote Similarity 0.6587 NPC99666
Remote Similarity 0.6582 NPC471178
Remote Similarity 0.6577 NPC173080
Remote Similarity 0.6567 NPC211997
Remote Similarity 0.6567 NPC293472
Remote Similarity 0.6564 NPC315214
Remote Similarity 0.6564 NPC47298
Remote Similarity 0.6564 NPC48192
Remote Similarity 0.6555 NPC329541
Remote Similarity 0.6552 NPC474798
Remote Similarity 0.6552 NPC192270
Remote Similarity 0.655 NPC95898
Remote Similarity 0.655 NPC312872
Remote Similarity 0.655 NPC476451
Remote Similarity 0.6545 NPC284348
Remote Similarity 0.6545 NPC476287
Remote Similarity 0.6545 NPC140888
Remote Similarity 0.6542 NPC66815
Remote Similarity 0.654 NPC474188
Remote Similarity 0.6535 NPC42979
Remote Similarity 0.6533 NPC476688
Remote Similarity 0.6533 NPC105758
Remote Similarity 0.6533 NPC476686
Remote Similarity 0.6531 NPC159319
Remote Similarity 0.6531 NPC32028
Remote Similarity 0.6528 NPC476464
Remote Similarity 0.6528 NPC477889
Remote Similarity 0.6528 NPC472111
Remote Similarity 0.6526 NPC19872
Remote Similarity 0.6524 NPC276517
Remote Similarity 0.6517 NPC224764
Remote Similarity 0.6514 NPC469589
Remote Similarity 0.6514 NPC185782
Remote Similarity 0.6513 NPC322644
Remote Similarity 0.6512 NPC53144
Remote Similarity 0.6509 NPC212213
Remote Similarity 0.65 NPC208060
Remote Similarity 0.65 NPC259545
Remote Similarity 0.65 NPC474409
Remote Similarity 0.6498 NPC270918
Remote Similarity 0.6498 NPC283117
Remote Similarity 0.649 NPC471593
Remote Similarity 0.6488 NPC62069
Remote Similarity 0.6482 NPC164664
Remote Similarity 0.6481 NPC472259
Remote Similarity 0.648 NPC224632
Remote Similarity 0.6479 NPC476175
Remote Similarity 0.6477 NPC63562
Remote Similarity 0.6473 NPC46580
Remote Similarity 0.6471 NPC314394
Remote Similarity 0.6471 NPC144114
Remote Similarity 0.6471 NPC250448
Remote Similarity 0.6471 NPC74562
Remote Similarity 0.6471 NPC316181
Remote Similarity 0.6471 NPC151781
Remote Similarity 0.6462 NPC90229
Remote Similarity 0.6462 NPC77555
Remote Similarity 0.6462 NPC84508
Remote Similarity 0.646 NPC478141
Remote Similarity 0.6453 NPC232340
Remote Similarity 0.6447 NPC97367
Remote Similarity 0.6444 NPC132642
Remote Similarity 0.6442 NPC128751
Remote Similarity 0.6442 NPC110741
Remote Similarity 0.6442 NPC246700
Remote Similarity 0.6442 NPC32771
Remote Similarity 0.6439 NPC212535
Remote Similarity 0.6439 NPC176127
Remote Similarity 0.6436 NPC288785
Remote Similarity 0.6435 NPC223427
Remote Similarity 0.6435 NPC200836
Remote Similarity 0.6429 NPC63338
Remote Similarity 0.6429 NPC322976
Remote Similarity 0.6429 NPC324203
Remote Similarity 0.6425 NPC26679
Remote Similarity 0.6422 NPC323198
Remote Similarity 0.6421 NPC220523
Remote Similarity 0.6411 NPC3715
Remote Similarity 0.6411 NPC106833
Remote Similarity 0.6411 NPC469497
Remote Similarity 0.641 NPC269919
Remote Similarity 0.641 NPC116573
Remote Similarity 0.641 NPC132680
Remote Similarity 0.641 NPC177056
Remote Similarity 0.6408 NPC190007
Remote Similarity 0.6407 NPC300114
Remote Similarity 0.6404 NPC96890
Remote Similarity 0.6396 NPC471080
Remote Similarity 0.6396 NPC469592
Remote Similarity 0.6393 NPC287208
Remote Similarity 0.639 NPC266551
Remote Similarity 0.639 NPC161887
Remote Similarity 0.639 NPC219963
Remote Similarity 0.6386 NPC303225
Remote Similarity 0.6385 NPC156704
Remote Similarity 0.6384 NPC476041
Remote Similarity 0.6384 NPC304926
Remote Similarity 0.638 NPC294375
Remote Similarity 0.6377 NPC94943
Remote Similarity 0.6372 NPC315957
Remote Similarity 0.6372 NPC176538
Remote Similarity 0.6372 NPC315491
Remote Similarity 0.6372 NPC45459
Remote Similarity 0.6368 NPC118228
Remote Similarity 0.6364 NPC476118
Remote Similarity 0.6364 NPC32002
Remote Similarity 0.6364 NPC473057
Remote Similarity 0.6364 NPC315348
Remote Similarity 0.6364 NPC280853
Remote Similarity 0.6359 NPC471785
Remote Similarity 0.6355 NPC239954
Remote Similarity 0.6355 NPC306376
Remote Similarity 0.6351 NPC94157

Drug Structure

External Identifiers

TTD   DIB016884
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10016012
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  270.03
ALogP  1.2577
MLogP  2.23
XLogP  1.973
HDA  2
HBD  1
Rotatable Bonds  7
TPSA  36.36
RO5 Violation  0