MMsINC Database Search


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MMsINC code: MMs00584509

Type: Neutral
Formula: C₁₀H₄Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1C=C(C#N)C#N

InChI:

InChI=1/C10H4Cl2N2/c11-9-2-1-8(10(12)4-9)3-7(5-13)6-14/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7305 kcal/mol

Physical Properties
Molecular Weight: 223.062 g/mol	logS: -4.09717	SlogP: 3.42397	Reactive groups: 0

Topological Properties
Globularity: 0.0368133	Sterimol/B1: 2.17308	Sterimol/B2: 3.032	Sterimol/B3: 3.47155
Sterimol/B4: 6.32762	Sterimol/L: 13.2064

Surface and Volume Properties
Accessible surface: 397.63	Positive charged surface: 126.992	Negative charged surface: 270.639	Volume: 188.375
Hydrophobic surface: 254.511	Hydrophilic surface: 143.119

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.