MMsINC Database Search


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MMsINC code: MMs00054981

Type: Neutral
Formula: C₈H₄Cl₂FN

SMILES:

Clc1cc(Cl)c(F)cc1CC#N

InChI:

InChI=1/C8H4Cl2FN/c9-6-4-7(10)8(11)3-5(6)1-2-12/h3-4H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7918 kcal/mol

Physical Properties
Molecular Weight: 204.031 g/mol	logS: -3.56084	SlogP: 3.19855	Reactive groups: 0

Topological Properties
Globularity: 0.0989294	Sterimol/B1: 2.47284	Sterimol/B2: 2.52986	Sterimol/B3: 3.89609
Sterimol/B4: 5.84652	Sterimol/L: 11.1432

Surface and Volume Properties
Accessible surface: 353.536	Positive charged surface: 117.08	Negative charged surface: 236.456	Volume: 161.25
Hydrophobic surface: 280.538	Hydrophilic surface: 72.998

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.