MMsINC Database Search


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MMsINC code: MMs02909728

Type: Neutral
Formula: C₁₁H₁₂F₃N₂+

SMILES:

FC(F)(F)c1cc([N+]=2CCCC=2N)ccc1

InChI:

InChI=1/C11H11F3N2/c12-11(13,14)8-3-1-4-9(7-8)16-6-2-5-10(16)15/h1,3-4,7,15H,2,5-6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3628 kcal/mol

Physical Properties
Molecular Weight: 229.225 g/mol	logS: -2.94643	SlogP: 2.8119	Reactive groups: 0

Topological Properties
Globularity: 0.146573	Sterimol/B1: 2.416	Sterimol/B2: 2.42213	Sterimol/B3: 4.41467
Sterimol/B4: 5.74769	Sterimol/L: 11.9053

Surface and Volume Properties
Accessible surface: 415.129	Positive charged surface: 234.832	Negative charged surface: 180.297	Volume: 199
Hydrophobic surface: 249.913	Hydrophilic surface: 165.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.