MMsINC Database Search


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MMsINC code: MMs00003315

Type: Neutral
Formula: C₁₂H₁₀F₃NO₂

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(N(C)C)c2)=O

InChI:

InChI=1/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2203 kcal/mol

Physical Properties
Molecular Weight: 257.211 g/mol	logS: -3.79099	SlogP: 3.0372	Reactive groups: 0

Topological Properties
Globularity: 0.0232956	Sterimol/B1: 2.52292	Sterimol/B2: 2.63804	Sterimol/B3: 2.6381
Sterimol/B4: 6.26813	Sterimol/L: 12.5588

Surface and Volume Properties
Accessible surface: 423.291	Positive charged surface: 226.287	Negative charged surface: 197.004	Volume: 211.875
Hydrophobic surface: 261.486	Hydrophilic surface: 161.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.