MMsINC Database Search


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MMsINC code: MMs01306294

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C(Nc1ccccc1C)c1cc[n+]([O-])cc1

InChI:

InChI=1/C13H12N2O2/c1-10-4-2-3-5-12(10)14-13(16)11-6-8-15(17)9-7-11/h2-9H,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8531 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.59049	SlogP: 1.88072	Reactive groups: 0

Topological Properties
Globularity: 0.0176576	Sterimol/B1: 2.01343	Sterimol/B2: 2.14014	Sterimol/B3: 2.839
Sterimol/B4: 6.58491	Sterimol/L: 14.7607

Surface and Volume Properties
Accessible surface: 443.54	Positive charged surface: 216.023	Negative charged surface: 227.516	Volume: 218.75
Hydrophobic surface: 370.089	Hydrophilic surface: 73.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.