NPASS drugs

Drug Information

Drug ID:	NPD705
Drug Name:
Molecular Formula:	C12H11N5O
Canonical SMILES:	N=c1nc(OCc2ccccc2)c2c([nH]1)[nH]cn2
Standard InCHI:	InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
Standard InCHIKey:	KRWMERLEINMZFT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD705

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.

Range	Similarity Score Range
0-0.1	385
0.1-0.2	4014
0.2-0.3	9115
0.3-0.4	13129
0.4-0.5	3088
0.5-0.6	1096
0.6-0.7	61
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.7515	NPC282531
Intermediate Similarity	0.7219	NPC469975
Remote Similarity	0.697	NPC113369
Remote Similarity	0.6919	NPC284678
Remote Similarity	0.6699	NPC250178
Remote Similarity	0.6698	NPC160666
Remote Similarity	0.6667	NPC8590
Remote Similarity	0.6629	NPC300238
Remote Similarity	0.6598	NPC280638
Remote Similarity	0.6552	NPC114209
Remote Similarity	0.6535	NPC71238
Remote Similarity	0.6508	NPC48938
Remote Similarity	0.6488	NPC471603
Remote Similarity	0.6439	NPC54981
Remote Similarity	0.6425	NPC50511
Remote Similarity	0.6419	NPC115595
Remote Similarity	0.6359	NPC242923
Remote Similarity	0.635	NPC19872
Remote Similarity	0.6339	NPC162268
Remote Similarity	0.6337	NPC103388
Remote Similarity	0.6326	NPC187145
Remote Similarity	0.6321	NPC17305
Remote Similarity	0.6318	NPC54537
Remote Similarity	0.6298	NPC282247
Remote Similarity	0.629	NPC164664
Remote Similarity	0.6286	NPC238945
Remote Similarity	0.6278	NPC120070
Remote Similarity	0.6277	NPC317054
Remote Similarity	0.6277	NPC150447
Remote Similarity	0.625	NPC323244
Remote Similarity	0.6232	NPC123839
Remote Similarity	0.6229	NPC42483
Remote Similarity	0.6212	NPC198673
Remote Similarity	0.621	NPC328924
Remote Similarity	0.6179	NPC467439
Remote Similarity	0.6176	NPC245816
Remote Similarity	0.6176	NPC476138
Remote Similarity	0.6164	NPC21461
Remote Similarity	0.6163	NPC216159
Remote Similarity	0.6162	NPC102423
Remote Similarity	0.6154	NPC141353
Remote Similarity	0.615	NPC308906
Remote Similarity	0.6143	NPC30540
Remote Similarity	0.6141	NPC131718
Remote Similarity	0.6141	NPC122141
Remote Similarity	0.6141	NPC470204
Remote Similarity	0.6135	NPC266249
Remote Similarity	0.6132	NPC12100
Remote Similarity	0.612	NPC212742
Remote Similarity	0.6108	NPC470203
Remote Similarity	0.6106	NPC185782
Remote Similarity	0.6096	NPC49217
Remote Similarity	0.6095	NPC26679
Remote Similarity	0.6095	NPC118940
Remote Similarity	0.6089	NPC168911
Remote Similarity	0.6089	NPC239954
Remote Similarity	0.607	NPC242209
Remote Similarity	0.605	NPC84853
Remote Similarity	0.6034	NPC143872
Remote Similarity	0.6031	NPC314394
Remote Similarity	0.601	NPC472289
Remote Similarity	0.6009	NPC35761
Remote Similarity	0.6	NPC232727
Remote Similarity	0.5991	NPC171393
Remote Similarity	0.5991	NPC295452
Remote Similarity	0.5981	NPC476465
Remote Similarity	0.5979	NPC278874
Remote Similarity	0.5971	NPC473761
Remote Similarity	0.5969	NPC313791
Remote Similarity	0.5963	NPC130570
Remote Similarity	0.5961	NPC267928
Remote Similarity	0.596	NPC254762
Remote Similarity	0.596	NPC313514
Remote Similarity	0.5955	NPC107160
Remote Similarity	0.5951	NPC121772
Remote Similarity	0.5951	NPC176538
Remote Similarity	0.5943	NPC125746
Remote Similarity	0.5938	NPC223223
Remote Similarity	0.5936	NPC224632
Remote Similarity	0.5936	NPC225018
Remote Similarity	0.5935	NPC8022
Remote Similarity	0.5935	NPC147983
Remote Similarity	0.5935	NPC177996
Remote Similarity	0.5935	NPC470799
Remote Similarity	0.5928	NPC237978
Remote Similarity	0.5928	NPC156003
Remote Similarity	0.5926	NPC54988
Remote Similarity	0.5926	NPC136924
Remote Similarity	0.5922	NPC469308
Remote Similarity	0.5916	NPC476686
Remote Similarity	0.5916	NPC105758
Remote Similarity	0.5916	NPC476688
Remote Similarity	0.5915	NPC476287
Remote Similarity	0.5913	NPC470500
Remote Similarity	0.5913	NPC470505
Remote Similarity	0.5909	NPC59314
Remote Similarity	0.5907	NPC224764
Remote Similarity	0.5905	NPC116555
Remote Similarity	0.5904	NPC476118
Remote Similarity	0.5897	NPC473585
Remote Similarity	0.5889	NPC204141
Remote Similarity	0.5888	NPC477979
Remote Similarity	0.5885	NPC208060
Remote Similarity	0.5882	NPC279918
Remote Similarity	0.5876	NPC211997
Remote Similarity	0.586	NPC475870
Remote Similarity	0.5859	NPC15102
Remote Similarity	0.5854	NPC192315
Remote Similarity	0.5854	NPC212213
Remote Similarity	0.5851	NPC282231
Remote Similarity	0.585	NPC296527
Remote Similarity	0.5846	NPC42979
Remote Similarity	0.5845	NPC46970
Remote Similarity	0.5842	NPC324149
Remote Similarity	0.5842	NPC473342
Remote Similarity	0.5842	NPC477167
Remote Similarity	0.5842	NPC304187
Remote Similarity	0.5842	NPC477166
Remote Similarity	0.5833	NPC470498
Remote Similarity	0.583	NPC69843
Remote Similarity	0.5829	NPC287208
Remote Similarity	0.5829	NPC230869
Remote Similarity	0.5826	NPC477805
Remote Similarity	0.5826	NPC477795
Remote Similarity	0.5826	NPC477796
Remote Similarity	0.5826	NPC477806
Remote Similarity	0.5826	NPC316756
Remote Similarity	0.5825	NPC476167
Remote Similarity	0.5825	NPC18487
Remote Similarity	0.5825	NPC187558
Remote Similarity	0.5825	NPC134586
Remote Similarity	0.5821	NPC76748
Remote Similarity	0.582	NPC194640
Remote Similarity	0.582	NPC311276
Remote Similarity	0.5819	NPC472068
Remote Similarity	0.5808	NPC84478
Remote Similarity	0.5806	NPC469785
Remote Similarity	0.5796	NPC158055
Remote Similarity	0.5795	NPC240088
Remote Similarity	0.5795	NPC473380
Remote Similarity	0.5792	NPC92111
Remote Similarity	0.5792	NPC138370
Remote Similarity	0.5787	NPC474798
Remote Similarity	0.5787	NPC477891
Remote Similarity	0.5783	NPC39092
Remote Similarity	0.5782	NPC243850
Remote Similarity	0.5779	NPC188387
Remote Similarity	0.5779	NPC163421
Remote Similarity	0.5775	NPC124276
Remote Similarity	0.5775	NPC469762
Remote Similarity	0.5775	NPC167860
Remote Similarity	0.5775	NPC5145
Remote Similarity	0.5775	NPC123976
Remote Similarity	0.5771	NPC230805
Remote Similarity	0.5769	NPC472031
Remote Similarity	0.5769	NPC472066
Remote Similarity	0.5769	NPC472067
Remote Similarity	0.5765	NPC265710
Remote Similarity	0.576	NPC267811
Remote Similarity	0.5759	NPC49954
Remote Similarity	0.5759	NPC474561
Remote Similarity	0.5758	NPC176127
Remote Similarity	0.5756	NPC13880
Remote Similarity	0.5753	NPC477815
Remote Similarity	0.5738	NPC469811
Remote Similarity	0.5736	NPC16659
Remote Similarity	0.5735	NPC307963
Remote Similarity	0.5732	NPC74619
Remote Similarity	0.5731	NPC243319
Remote Similarity	0.5729	NPC63751
Remote Similarity	0.5721	NPC125597
Remote Similarity	0.5721	NPC470497
Remote Similarity	0.5714	NPC293163
Remote Similarity	0.5714	NPC314954
Remote Similarity	0.5714	NPC159856
Remote Similarity	0.5714	NPC288349
Remote Similarity	0.5714	NPC472027
Remote Similarity	0.5708	NPC292958
Remote Similarity	0.5708	NPC469554
Remote Similarity	0.5707	NPC144114
Remote Similarity	0.5707	NPC307191
Remote Similarity	0.5707	NPC321911
Remote Similarity	0.5707	NPC288445
Remote Similarity	0.57	NPC470499
Remote Similarity	0.57	NPC265111
Remote Similarity	0.5699	NPC469786
Remote Similarity	0.5699	NPC25008
Remote Similarity	0.5699	NPC469760
Remote Similarity	0.5699	NPC259644
Remote Similarity	0.5699	NPC469765
Remote Similarity	0.5699	NPC469763
Remote Similarity	0.5699	NPC73952
Remote Similarity	0.5696	NPC471614
Remote Similarity	0.5694	NPC54744
Remote Similarity	0.569	NPC63109
Remote Similarity	0.5687	NPC132539
Remote Similarity	0.5687	NPC285558
Remote Similarity	0.5683	NPC63545
Remote Similarity	0.568	NPC251090
Remote Similarity	0.5679	NPC313547

Drug Structure

NPD705 OpenBabel08201723412D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015019
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	241.10
ALogP	-0.9461
MLogP	2.12
XLogP	2.731
HDA	6
HBD	3
Rotatable Bonds	3
TPSA	86.15
RO5 Violation	0