MMsINC Database Search


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MMsINC code: MMs00627145

Type: Neutral
Formula: C₁₃H₁₀F₃NO

SMILES:

FC(F)(F)c1ccc(Oc2ccc(cc2)C)nc1

InChI:

InChI=1/C13H10F3NO/c1-9-2-5-11(6-3-9)18-12-7-4-10(8-17-12)13(14,15)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9673 kcal/mol

Physical Properties
Molecular Weight: 253.223 g/mol	logS: -3.75118	SlogP: 4.51262	Reactive groups: 0

Topological Properties
Globularity: 0.072306	Sterimol/B1: 2.74858	Sterimol/B2: 3.16941	Sterimol/B3: 3.67338
Sterimol/B4: 5.12532	Sterimol/L: 14.3853

Surface and Volume Properties
Accessible surface: 452.787	Positive charged surface: 221.803	Negative charged surface: 230.984	Volume: 218.75
Hydrophobic surface: 340.879	Hydrophilic surface: 111.908

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.