MMsINC Database Search


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MMsINC code: MMs02112940

Type: Neutral
Formula: C₁₉H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc(Oc2nc(ccc2C#N)-c2ccccc2)ccc1

InChI:

InChI=1/C19H11F3N2O/c20-19(21,22)15-7-4-8-16(11-15)25-18-14(12-23)9-10-17(24-18)13-5-2-1-3-6-13/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.614 kcal/mol

Physical Properties
Molecular Weight: 340.304 g/mol	logS: -6.02337	SlogP: 5.74288	Reactive groups: 0

Topological Properties
Globularity: 0.028881	Sterimol/B1: 2.42683	Sterimol/B2: 3.1612	Sterimol/B3: 3.25501
Sterimol/B4: 10.1094	Sterimol/L: 14.9488

Surface and Volume Properties
Accessible surface: 548.798	Positive charged surface: 213.725	Negative charged surface: 329.108	Volume: 295.625
Hydrophobic surface: 350.589	Hydrophilic surface: 198.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.