MMsINC Database Search


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MMsINC code: MMs00601139

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O(C)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1

InChI:

InChI=1/C13H12N2O3/c1-18-12-6-4-11(5-7-12)14-13(16)10-3-2-8-15(17)9-10/h2-9H,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6578 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.4804	SlogP: 1.5809	Reactive groups: 0

Topological Properties
Globularity: 0.0166656	Sterimol/B1: 2.51248	Sterimol/B2: 2.79812	Sterimol/B3: 2.9841
Sterimol/B4: 4.99326	Sterimol/L: 16.1474

Surface and Volume Properties
Accessible surface: 466.63	Positive charged surface: 255.276	Negative charged surface: 211.355	Volume: 227.125
Hydrophobic surface: 374.686	Hydrophilic surface: 91.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.