MMsINC Database Search


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MMsINC code: MMs01732897

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

Oc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C13H10N2O4/c16-12-3-1-2-10(8-12)14-13(17)9-4-6-11(7-5-9)15(18)19/h1-8,16H,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8045 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -3.78315	SlogP: 2.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0113961	Sterimol/B1: 2.097	Sterimol/B2: 2.54808	Sterimol/B3: 2.98181
Sterimol/B4: 5.36407	Sterimol/L: 15.7187

Surface and Volume Properties
Accessible surface: 463.075	Positive charged surface: 213.79	Negative charged surface: 249.285	Volume: 227
Hydrophobic surface: 291.212	Hydrophilic surface: 171.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.