General Information of the Compound
Compound ID
CP0893354
Compound Name
SID93577509
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Structure
Formula
C13H9N3O3
Molecular Weight
255.233
Canonical SMILES
Nc1cc2nc(O)c3ccccc3c2cc1[N+](=O)[O-]
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InChI
InChI=1S/C13H9N3O3/c14-10-6-11-9(5-12(10)16(18)19)7-3-1-2-4-8(7)13(17)15-11/h1-6H,14H2,(H,15,17)
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InChIKey
KDDNKYZKYOIZHD-UHFFFAOYSA-N
Physicochemical Property
logP
2.584
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
102.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 276233
ChEMBL ID
CHEMBL1703276
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 14581 nM
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