MMsINC Database Search


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MMsINC code: MMs02048708

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7818 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -4.26935	SlogP: 3.64682	Reactive groups: 0

Topological Properties
Globularity: 0.14882	Sterimol/B1: 2.88243	Sterimol/B2: 3.28895	Sterimol/B3: 4.5708
Sterimol/B4: 4.92122	Sterimol/L: 13.1298

Surface and Volume Properties
Accessible surface: 432.26	Positive charged surface: 225.268	Negative charged surface: 206.992	Volume: 218.375
Hydrophobic surface: 350.503	Hydrophilic surface: 81.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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.