MMsINC Database Search


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MMsINC code: MMs00007988

Type: Neutral
Formula: C₆H₅ClFN

SMILES:

Clc1cc(F)c(N)cc1

InChI:

InChI=1/C6H5ClFN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8257 kcal/mol

Physical Properties
Molecular Weight: 145.564 g/mol	logS: -2.13503	SlogP: 2.0613	Reactive groups: 0

Topological Properties
Globularity: 2.86707e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0991	Sterimol/B3: 2.46725
Sterimol/B4: 5.02225	Sterimol/L: 9.89133

Surface and Volume Properties
Accessible surface: 294.945	Positive charged surface: 131.058	Negative charged surface: 163.887	Volume: 121.75
Hydrophobic surface: 234.862	Hydrophilic surface: 60.083

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.