MMsINC Database Search


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MMsINC code: MMs00255793

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C(C(=O)N(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H12N2O2/c1-14(2)12(16)11(15)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5244 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.04627	SlogP: 1.4388	Reactive groups: 0

Topological Properties
Globularity: 0.0115542	Sterimol/B1: 2.42161	Sterimol/B2: 2.44827	Sterimol/B3: 3.65432
Sterimol/B4: 4.83076	Sterimol/L: 13.9304

Surface and Volume Properties
Accessible surface: 424.107	Positive charged surface: 282.754	Negative charged surface: 135.523	Volume: 206.875
Hydrophobic surface: 330.55	Hydrophilic surface: 93.557

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.