MMsINC Database Search


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MMsINC code: MMs00099110

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.317 kcal/mol

Physical Properties
Molecular Weight: 304.271 g/mol	logS: -4.68621	SlogP: 4.5159	Reactive groups: 0

Topological Properties
Globularity: 0.0977192	Sterimol/B1: 3.57483	Sterimol/B2: 3.89034	Sterimol/B3: 4.17942
Sterimol/B4: 6.41938	Sterimol/L: 14.685

Surface and Volume Properties
Accessible surface: 499.904	Positive charged surface: 214.437	Negative charged surface: 285.467	Volume: 261.5
Hydrophobic surface: 363.854	Hydrophilic surface: 136.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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.