MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02160661

Type: Neutral
Formula: C₁₄H₁₀F₃NO₂

SMILES:

FC(F)(F)c1nc2c(cc(cc2)C#CCO)c(OC)c1

InChI:

InChI=1/C14H10F3NO2/c1-20-12-8-13(14(15,16)17)18-11-5-4-9(3-2-6-19)7-10(11)12/h4-5,7-8,19H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1578 kcal/mol

Physical Properties
Molecular Weight: 281.233 g/mol	logS: -3.93253	SlogP: 2.91751	Reactive groups: 0

Topological Properties
Globularity: 0.0141124	Sterimol/B1: 2.37257	Sterimol/B2: 2.52398	Sterimol/B3: 2.82532
Sterimol/B4: 7.98273	Sterimol/L: 15.6615

Surface and Volume Properties
Accessible surface: 501.606	Positive charged surface: 264.608	Negative charged surface: 231.463	Volume: 239.125
Hydrophobic surface: 283.073	Hydrophilic surface: 218.533

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.