MMsINC Database Search


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MMsINC code: MMs00051087

Type: Neutral
Formula: C₇H₃ClFN

SMILES:

Clc1ccc(F)cc1C#N

InChI:

InChI=1/C7H3ClFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8211 kcal/mol

Physical Properties
Molecular Weight: 155.559 g/mol	logS: -2.76508	SlogP: 2.35078	Reactive groups: 0

Topological Properties
Globularity: 3.63442e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 3.99827
Sterimol/B4: 4.28712	Sterimol/L: 9.77755

Surface and Volume Properties
Accessible surface: 305.561	Positive charged surface: 108.187	Negative charged surface: 197.374	Volume: 128.875
Hydrophobic surface: 233.496	Hydrophilic surface: 72.065

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.