MMsINC Database Search


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MMsINC code: MMs02544753

Type: Neutral
Formula: C₁₂H₉F₂N

SMILES:

Fc1cc(F)ccc1-c1ccc(N)cc1

InChI:

InChI=1/C12H9F2N/c13-9-3-6-11(12(14)7-9)8-1-4-10(15)5-2-8/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.994 kcal/mol

Physical Properties
Molecular Weight: 205.207 g/mol	logS: -4.1221	SlogP: 3.214	Reactive groups: 0

Topological Properties
Globularity: 0.042157	Sterimol/B1: 2.10491	Sterimol/B2: 2.54766	Sterimol/B3: 3.12191
Sterimol/B4: 4.52695	Sterimol/L: 13.2138

Surface and Volume Properties
Accessible surface: 393.961	Positive charged surface: 205.748	Negative charged surface: 182.925	Volume: 187.375
Hydrophobic surface: 331.67	Hydrophilic surface: 62.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.