MMsINC Database Search


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MMsINC code: MMs00726170

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

O(C(=O)c1ncccc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N2O4/c16-13(12-3-1-2-8-14-12)19-9-10-4-6-11(7-5-10)15(17)18/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9907 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -3.21952	SlogP: 2.6132	Reactive groups: 0

Topological Properties
Globularity: 0.0650364	Sterimol/B1: 3.61599	Sterimol/B2: 3.61978	Sterimol/B3: 4.21138
Sterimol/B4: 4.36038	Sterimol/L: 15.7305

Surface and Volume Properties
Accessible surface: 489.528	Positive charged surface: 246.045	Negative charged surface: 243.483	Volume: 228.75
Hydrophobic surface: 343.307	Hydrophilic surface: 146.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.