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MMsINC code: MMs00545934

Type: Neutral
Formula: C₁₂H₉N₃O₄

SMILES:

OC(=O)c1cc(Nc2ccncc2[N+](=O)[O-])ccc1

InChI:

InChI=1/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-10-4-5-13-7-11(10)15(18)19/h1-7H,(H,13,14)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8052 kcal/mol

Physical Properties
Molecular Weight: 259.221 g/mol	logS: -2.50669	SlogP: 2.4316	Reactive groups: 0

Topological Properties
Globularity: 0.12707	Sterimol/B1: 2.2319	Sterimol/B2: 3.15443	Sterimol/B3: 5.1771
Sterimol/B4: 5.23115	Sterimol/L: 13.7741

Surface and Volume Properties
Accessible surface: 442.782	Positive charged surface: 250.11	Negative charged surface: 192.672	Volume: 219.25
Hydrophobic surface: 249.442	Hydrophilic surface: 193.34

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00545935
CHEMBLOCK-ZINC04187624