MMsINC Database Search


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MMsINC code: MMs00803555

Type: Neutral
Formula: C₁₀H₁₂F₃N₂+

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CCCC1

InChI:

InChI=1/C10H11F3N2/c11-10(12,13)8-3-4-9(14-7-8)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4302 kcal/mol

Physical Properties
Molecular Weight: 217.214 g/mol	logS: -1.94995	SlogP: 2.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0413242	Sterimol/B1: 2.46973	Sterimol/B2: 2.78964	Sterimol/B3: 3.01088
Sterimol/B4: 4.84955	Sterimol/L: 12.2929

Surface and Volume Properties
Accessible surface: 398.716	Positive charged surface: 246.182	Negative charged surface: 152.534	Volume: 188.5
Hydrophobic surface: 245.546	Hydrophilic surface: 153.17

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

MMs00803556
CHEMBRIDGE-ZINC04856053