MMsINC Database Search


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MMsINC code: MMs00019455

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C10H12N2O2/c1-7(13)11-9-3-5-10(6-4-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3384 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.80378	SlogP: 1.6034	Reactive groups: 0

Topological Properties
Globularity: 0.0216971	Sterimol/B1: 2.57536	Sterimol/B2: 2.75507	Sterimol/B3: 2.77223
Sterimol/B4: 4.67394	Sterimol/L: 13.8646

Surface and Volume Properties
Accessible surface: 408.149	Positive charged surface: 248.863	Negative charged surface: 159.286	Volume: 185.75
Hydrophobic surface: 304.883	Hydrophilic surface: 103.266

Pharmacophoric Properties
Hydrogen bond donors: 2	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.