MMsINC Database Search


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MMsINC code: MMs03218493

Type: Neutral
Formula: C₆H₄Cl₃N

SMILES:

ClC(Cl)(Cl)c1ncccc1

InChI:

InChI=1/C6H4Cl3N/c7-6(8,9)5-3-1-2-4-10-5/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.209 kcal/mol

Physical Properties
Molecular Weight: 196.464 g/mol	logS: -2.66098	SlogP: 3.2198	Reactive groups: 0

Topological Properties
Globularity: 0.081246	Sterimol/B1: 2.42734	Sterimol/B2: 3.43765	Sterimol/B3: 3.58375
Sterimol/B4: 5.06659	Sterimol/L: 9.46867

Surface and Volume Properties
Accessible surface: 337.359	Positive charged surface: 107.705	Negative charged surface: 229.654	Volume: 151.25
Hydrophobic surface: 157.262	Hydrophilic surface: 180.097

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.