MMsINC Database Search


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MMsINC code: MMs00120816

Type: Neutral
Formula: C₁₃H₁₁FN₂O

SMILES:

Fc1ccc(cc1)CC(=O)Nc1ncccc1

InChI:

InChI=1/C13H11FN2O/c14-11-6-4-10(5-7-11)9-13(17)16-12-3-1-2-8-15-12/h1-8H,9H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.569 kcal/mol

Physical Properties
Molecular Weight: 230.242 g/mol	logS: -2.76444	SlogP: 2.40187	Reactive groups: 0

Topological Properties
Globularity: 0.0748415	Sterimol/B1: 3.57333	Sterimol/B2: 3.57926	Sterimol/B3: 3.67313
Sterimol/B4: 4.42294	Sterimol/L: 14.5581

Surface and Volume Properties
Accessible surface: 448.807	Positive charged surface: 269.91	Negative charged surface: 178.898	Volume: 215.75
Hydrophobic surface: 395.859	Hydrophilic surface: 52.948

Pharmacophoric Properties
Hydrogen bond donors: 1	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.