MMsINC Database Search


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MMsINC code: MMs02858728

Type: Neutral
Formula: C₁₂H₁₁F₃N₂O

SMILES:

FC(F)(F)C(=O)c1c2cc(N(C)C)ccc2[nH]c1

InChI:

InChI=1/C12H11F3N2O/c1-17(2)7-3-4-10-8(5-7)9(6-16-10)11(18)12(13,14)15/h3-6,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8419 kcal/mol

Physical Properties
Molecular Weight: 256.227 g/mol	logS: -2.99009	SlogP: 3.3988	Reactive groups: 0

Topological Properties
Globularity: 0.0217773	Sterimol/B1: 2.63811	Sterimol/B2: 2.63823	Sterimol/B3: 4.30621
Sterimol/B4: 4.84899	Sterimol/L: 12.6355

Surface and Volume Properties
Accessible surface: 437.693	Positive charged surface: 235.583	Negative charged surface: 197.097	Volume: 215.875
Hydrophobic surface: 255.993	Hydrophilic surface: 181.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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.