MMsINC Database Search


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MMsINC code: MMs00628213

Type: Neutral
Formula: C₁₃H₁₆F₂N₂O

SMILES:

Fc1cc(NC(=O)NC2CCCCC2)ccc1F

InChI:

InChI=1/C13H16F2N2O/c14-11-7-6-10(8-12(11)15)17-13(18)16-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5009 kcal/mol

Physical Properties
Molecular Weight: 254.28 g/mol	logS: -3.48929	SlogP: 3.419	Reactive groups: 0

Topological Properties
Globularity: 0.0743994	Sterimol/B1: 3.00421	Sterimol/B2: 3.08324	Sterimol/B3: 4.44361
Sterimol/B4: 4.45414	Sterimol/L: 15.2077

Surface and Volume Properties
Accessible surface: 470.864	Positive charged surface: 301.372	Negative charged surface: 169.492	Volume: 232.75
Hydrophobic surface: 414.151	Hydrophilic surface: 56.713

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.