MMsINC Database Search


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MMsINC code: MMs00125383

Type: Neutral
Formula: C₁₀H₁₁FN₂O

SMILES:

Fc1ccc(NC(=O)NC2CC2)cc1

InChI:

InChI=1/C10H11FN2O/c11-7-1-3-8(4-2-7)12-10(14)13-9-5-6-9/h1-4,9H,5-6H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1279 kcal/mol

Physical Properties
Molecular Weight: 194.209 g/mol	logS: -2.27555	SlogP: 2.1096	Reactive groups: 0

Topological Properties
Globularity: 0.0355125	Sterimol/B1: 2.62287	Sterimol/B2: 2.96513	Sterimol/B3: 3.39532
Sterimol/B4: 4.8083	Sterimol/L: 13.4887

Surface and Volume Properties
Accessible surface: 404.767	Positive charged surface: 239.874	Negative charged surface: 164.893	Volume: 181.875
Hydrophobic surface: 296.632	Hydrophilic surface: 108.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.