MMsINC Database Search


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MMsINC code: MMs00081463

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2ccccc2)ccc1

InChI:

InChI=1/C14H11F3N2O/c15-14(16,17)10-5-4-8-12(9-10)19-13(20)18-11-6-2-1-3-7-11/h1-9H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3735 kcal/mol

Physical Properties
Molecular Weight: 280.249 g/mol	logS: -4.3086	SlogP: 4.6609	Reactive groups: 0

Topological Properties
Globularity: 0.0517523	Sterimol/B1: 3.18724	Sterimol/B2: 3.42207	Sterimol/B3: 3.56354
Sterimol/B4: 4.12596	Sterimol/L: 15.7443

Surface and Volume Properties
Accessible surface: 489.62	Positive charged surface: 225.088	Negative charged surface: 264.532	Volume: 239.625
Hydrophobic surface: 325.003	Hydrophilic surface: 164.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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.