MMsINC Database Search


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MMsINC code: MMs02820063

Type: Neutral
Formula: C₁₂H₈F₃NO

SMILES:

FC(F)(F)c1cccc(-c2ncccc2)c1O

InChI:

InChI=1/C12H8F3NO/c13-12(14,15)9-5-3-4-8(11(9)17)10-6-1-2-7-16-10/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0739 kcal/mol

Physical Properties
Molecular Weight: 239.196 g/mol	logS: -3.21652	SlogP: 3.7845	Reactive groups: 0

Topological Properties
Globularity: 0.0162429	Sterimol/B1: 2.53702	Sterimol/B2: 2.73912	Sterimol/B3: 3.91279
Sterimol/B4: 4.82643	Sterimol/L: 12.7281

Surface and Volume Properties
Accessible surface: 405.923	Positive charged surface: 184.979	Negative charged surface: 215.408	Volume: 197.75
Hydrophobic surface: 270.037	Hydrophilic surface: 135.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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.