MMsINC Database Search


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MMsINC code: MMs00110510

Type: Neutral
Formula: C₁₄H₁₂Cl₃NO

SMILES:

Clc1c2c(nc(C)c1CC=C(Cl)Cl)c(OC)ccc2

InChI:

InChI=1/C14H12Cl3NO/c1-8-9(6-7-12(15)16)13(17)10-4-3-5-11(19-2)14(10)18-8/h3-5,7H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1904 kcal/mol

Physical Properties
Molecular Weight: 316.615 g/mol	logS: -5.2644	SlogP: 5.17559	Reactive groups: 0

Topological Properties
Globularity: 0.058955	Sterimol/B1: 2.20878	Sterimol/B2: 2.50968	Sterimol/B3: 4.87282
Sterimol/B4: 7.32761	Sterimol/L: 14.0661

Surface and Volume Properties
Accessible surface: 498.478	Positive charged surface: 241.982	Negative charged surface: 250.904	Volume: 266.625
Hydrophobic surface: 462.048	Hydrophilic surface: 36.43

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.