MMsINC Database Search


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MMsINC code: MMs01693975

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C16H11F3N2O/c17-16(18,19)13-3-1-2-12(8-13)9-15(22)21-14-6-4-11(10-20)5-7-14/h1-8H,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1087 kcal/mol

Physical Properties
Molecular Weight: 304.271 g/mol	logS: -4.82382	SlogP: 4.06975	Reactive groups: 0

Topological Properties
Globularity: 0.111944	Sterimol/B1: 2.44595	Sterimol/B2: 2.79191	Sterimol/B3: 5.4143
Sterimol/B4: 5.6561	Sterimol/L: 16.5849

Surface and Volume Properties
Accessible surface: 523.293	Positive charged surface: 238.974	Negative charged surface: 284.319	Volume: 264.375
Hydrophobic surface: 304.021	Hydrophilic surface: 219.272

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.