MMsINC Database Search


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MMsINC code: MMs02119930

Type: Neutral
Formula: C₁₀H₉F₃N₂O

SMILES:

FC(F)(F)c1cc2NC(=O)CCNc2cc1

InChI:

InChI=1/C10H9F3N2O/c11-10(12,13)6-1-2-7-8(5-6)15-9(16)3-4-14-7/h1-2,5,14H,3-4H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9523 kcal/mol

Physical Properties
Molecular Weight: 230.189 g/mol	logS: -2.47074	SlogP: 2.771	Reactive groups: 0

Topological Properties
Globularity: 0.108365	Sterimol/B1: 2.85712	Sterimol/B2: 2.92981	Sterimol/B3: 3.16126
Sterimol/B4: 5.32188	Sterimol/L: 11.1113

Surface and Volume Properties
Accessible surface: 386.383	Positive charged surface: 197.189	Negative charged surface: 189.194	Volume: 183.25
Hydrophobic surface: 176.259	Hydrophilic surface: 210.124

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.