MMsINC Database Search


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MMsINC code: MMs02093568

Type: Neutral
Formula: C₁₃H₁₁F₂NO

SMILES:

Fc1cc(NCc2ccccc2O)ccc1F

InChI:

InChI=1/C13H11F2NO/c14-11-6-5-10(7-12(11)15)16-8-9-3-1-2-4-13(9)17/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3995 kcal/mol

Physical Properties
Molecular Weight: 235.233 g/mol	logS: -3.17725	SlogP: 3.5489	Reactive groups: 0

Topological Properties
Globularity: 0.0907796	Sterimol/B1: 2.19132	Sterimol/B2: 2.5714	Sterimol/B3: 4.38352
Sterimol/B4: 4.46566	Sterimol/L: 14.482

Surface and Volume Properties
Accessible surface: 440.167	Positive charged surface: 228.137	Negative charged surface: 212.03	Volume: 213.75
Hydrophobic surface: 384.341	Hydrophilic surface: 55.826

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.