MMsINC Database Search


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MMsINC code: MMs03591819

Type: Neutral
Formula: C₉H₅ClFN

SMILES:

Cl\C(=C/C#N)\c1ccc(F)cc1

InChI:

InChI=1/C9H5ClFN/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-5H/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7474 kcal/mol

Physical Properties
Molecular Weight: 181.597 g/mol	logS: -3.36744	SlogP: 2.92898	Reactive groups: 0

Topological Properties
Globularity: 0.100892	Sterimol/B1: 2.62113	Sterimol/B2: 3.16904	Sterimol/B3: 4.01048
Sterimol/B4: 5.19509	Sterimol/L: 10.3676

Surface and Volume Properties
Accessible surface: 349.633	Positive charged surface: 133.188	Negative charged surface: 216.446	Volume: 158.5
Hydrophobic surface: 280.577	Hydrophilic surface: 69.056

Pharmacophoric Properties
Hydrogen bond donors: 0	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.