MMsINC Database Search


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MMsINC code: MMs01669465

Type: Neutral
Formula: C₁₃H₁₆F₂N₂O₂

SMILES:

Fc1cc(F)ccc1NC(=O)C(NC(=O)C)C(C)C

InChI:

InChI=1/C13H16F2N2O2/c1-7(2)12(16-8(3)18)13(19)17-11-5-4-9(14)6-10(11)15/h4-7,12H,1-3H3,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2048 kcal/mol

Physical Properties
Molecular Weight: 270.279 g/mol	logS: -3.08761	SlogP: 2.064	Reactive groups: 0

Topological Properties
Globularity: 0.0857827	Sterimol/B1: 2.4191	Sterimol/B2: 3.05157	Sterimol/B3: 3.95389
Sterimol/B4: 6.22091	Sterimol/L: 14.6202

Surface and Volume Properties
Accessible surface: 485.462	Positive charged surface: 273.64	Negative charged surface: 211.823	Volume: 245.75
Hydrophobic surface: 383.963	Hydrophilic surface: 101.499

Pharmacophoric Properties
Hydrogen bond donors: 2	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.