MMsINC Database Search


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MMsINC code: MMs03495154

Type: Neutral
Formula: C₉H₈FN

SMILES:

Fc1ccc(cc1)C(C#N)C

InChI:

InChI=1/C9H8FN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3076 kcal/mol

Physical Properties
Molecular Weight: 149.168 g/mol	logS: -2.29403	SlogP: 2.45278	Reactive groups: 0

Topological Properties
Globularity: 0.172561	Sterimol/B1: 2.38773	Sterimol/B2: 3.72643	Sterimol/B3: 3.87228
Sterimol/B4: 5.32928	Sterimol/L: 10.2869

Surface and Volume Properties
Accessible surface: 334.525	Positive charged surface: 168.169	Negative charged surface: 166.356	Volume: 148.625
Hydrophobic surface: 245.86	Hydrophilic surface: 88.665

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