MMsINC Database Search


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MMsINC code: MMs03119125

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC\C(=N\O)\C

InChI:

InChI=1/C9H9Cl2NO2/c1-6(12-13)5-14-9-3-2-7(10)4-8(9)11/h2-4,13H,5H2,1H3/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6968 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -3.05777	SlogP: 3.2223	Reactive groups: 0

Topological Properties
Globularity: 0.0168258	Sterimol/B1: 2.3754	Sterimol/B2: 2.5123	Sterimol/B3: 3.1638
Sterimol/B4: 5.75892	Sterimol/L: 13.5669

Surface and Volume Properties
Accessible surface: 409.86	Positive charged surface: 190.457	Negative charged surface: 219.403	Volume: 196.625
Hydrophobic surface: 345.034	Hydrophilic surface: 64.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.