MMsINC Database Search


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MMsINC code: MMs02136481

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₂

SMILES:

FC(F)(F)C1=CC=CN(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C14H11F3N2O2/c15-14(16,17)11-7-4-8-19(13(11)21)9-12(20)18-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4683 kcal/mol

Physical Properties
Molecular Weight: 296.248 g/mol	logS: -3.67336	SlogP: 2.8896	Reactive groups: 0

Topological Properties
Globularity: 0.0803185	Sterimol/B1: 3.18904	Sterimol/B2: 3.20639	Sterimol/B3: 4.12868
Sterimol/B4: 5.15992	Sterimol/L: 14.7229

Surface and Volume Properties
Accessible surface: 491.184	Positive charged surface: 225.324	Negative charged surface: 265.86	Volume: 247.125
Hydrophobic surface: 319.927	Hydrophilic surface: 171.257

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.