MMsINC Database Search


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MMsINC code: MMs02280149

Type: Neutral
Formula: C₁₂H₆Cl₂N₂

SMILES:

Clc1cccc(Cl)c1\C=C\C=C(C#N)C#N

InChI:

InChI=1/C12H6Cl2N2/c13-11-5-2-6-12(14)10(11)4-1-3-9(7-15)8-16/h1-6H/b4-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2323 kcal/mol

Physical Properties
Molecular Weight: 249.1 g/mol	logS: -4.91644	SlogP: 3.98017	Reactive groups: 0

Topological Properties
Globularity: 0.0457646	Sterimol/B1: 3.24006	Sterimol/B2: 3.47646	Sterimol/B3: 3.84421
Sterimol/B4: 5.41846	Sterimol/L: 14.2428

Surface and Volume Properties
Accessible surface: 445.389	Positive charged surface: 163.396	Negative charged surface: 281.993	Volume: 219.25
Hydrophobic surface: 297.411	Hydrophilic surface: 147.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.