MMsINC Database Search


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MMsINC code: MMs02160143

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O=[N+]([O-])c1cc(ccc1C)-c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C14H12N2O4/c1-9-3-5-11(7-13(9)15(17)18)12-6-4-10(2)14(8-12)16(19)20/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.262 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -5.71266	SlogP: 3.78684	Reactive groups: 0

Topological Properties
Globularity: 0.0119653	Sterimol/B1: 2.48753	Sterimol/B2: 2.51346	Sterimol/B3: 3.96094
Sterimol/B4: 5.46425	Sterimol/L: 13.869

Surface and Volume Properties
Accessible surface: 472.736	Positive charged surface: 182.562	Negative charged surface: 279.651	Volume: 242.875
Hydrophobic surface: 326.923	Hydrophilic surface: 145.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.