MMsINC Database Search


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MMsINC code: MMs00062575

Type: Neutral
Formula: C₁₂H₉Cl₂NO₂

SMILES:

Clc1c2c(nc(Cl)c1C(OCC)=O)cccc2

InChI:

InChI=1/C12H9Cl2NO2/c1-2-17-12(16)9-10(13)7-5-3-4-6-8(7)15-11(9)14/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1955 kcal/mol

Physical Properties
Molecular Weight: 270.115 g/mol	logS: -4.4622	SlogP: 3.7183	Reactive groups: 0

Topological Properties
Globularity: 0.0489042	Sterimol/B1: 2.14267	Sterimol/B2: 3.93505	Sterimol/B3: 4.75937
Sterimol/B4: 5.50578	Sterimol/L: 14.4668

Surface and Volume Properties
Accessible surface: 460.74	Positive charged surface: 206.446	Negative charged surface: 249.169	Volume: 225.375
Hydrophobic surface: 375.915	Hydrophilic surface: 84.825

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.