MMsINC Database Search


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MMsINC code: MMs02650526

Type: Tautomer
Formula: C₁₀H₈Cl₃NO₂

SMILES:

ClC(Cl)(Cl)/C(/N)=C\C(=O)c1ccccc1O

InChI:

InChI=1/C10H8Cl3NO2/c11-10(12,13)9(14)5-8(16)6-3-1-2-4-7(6)15/h1-5,15H,14H2/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.869 kcal/mol

Physical Properties
Molecular Weight: 280.538 g/mol	logS: -3.99833	SlogP: 3.2076	Reactive groups: 1

Topological Properties
Globularity: 0.0261692	Sterimol/B1: 2.51225	Sterimol/B2: 3.38537	Sterimol/B3: 3.63276
Sterimol/B4: 5.72118	Sterimol/L: 13.2619

Surface and Volume Properties
Accessible surface: 426.737	Positive charged surface: 161.886	Negative charged surface: 264.851	Volume: 217.625
Hydrophobic surface: 179.789	Hydrophilic surface: 246.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02650525
PUBCHEM-ZINC00286843