MMsINC Database Search


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MMsINC code: MMs02761842

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

o1cccc1C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C12H12N2O2/c1-9(10-4-6-13-7-5-10)14-12(15)11-3-2-8-16-11/h2-9H,1H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9801 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.11955	SlogP: 2.2611	Reactive groups: 0

Topological Properties
Globularity: 0.0876267	Sterimol/B1: 2.17094	Sterimol/B2: 2.3228	Sterimol/B3: 4.58377
Sterimol/B4: 6.21444	Sterimol/L: 13.9303

Surface and Volume Properties
Accessible surface: 441.259	Positive charged surface: 270.371	Negative charged surface: 170.888	Volume: 211.875
Hydrophobic surface: 357.545	Hydrophilic surface: 83.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.