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MMsINC code: MMs02791411

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)Cc1ccc(cc1)-c1cc(NC)ccc1

InChI:

InChI=1/C15H15NO2/c1-16-14-4-2-3-13(10-14)12-7-5-11(6-8-12)9-15(17)18/h2-8,10,16H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1134 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.63859	SlogP: 3.02237	Reactive groups: 0

Topological Properties
Globularity: 0.0277965	Sterimol/B1: 2.47928	Sterimol/B2: 2.88512	Sterimol/B3: 3.28898
Sterimol/B4: 5.71528	Sterimol/L: 15.9481

Surface and Volume Properties
Accessible surface: 489.837	Positive charged surface: 302.751	Negative charged surface: 174.582	Volume: 244
Hydrophobic surface: 370.543	Hydrophilic surface: 119.294

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02791412
PUBCHEM-ZINC01256776