MMsINC Database Search


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MMsINC code: MMs00834096

Type: Tautomer
Formula: C₁₃H₁₂F₃N₂+

SMILES:

FC(F)(F)c1ccc([nH+]c1)NCc1ccccc1

InChI:

InChI=1/C13H11F3N2/c14-13(15,16)11-6-7-12(18-9-11)17-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8697 kcal/mol

Physical Properties
Molecular Weight: 253.247 g/mol	logS: -3.03452	SlogP: 3.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0682746	Sterimol/B1: 3.27331	Sterimol/B2: 3.61707	Sterimol/B3: 3.67896
Sterimol/B4: 4.0197	Sterimol/L: 15.2088

Surface and Volume Properties
Accessible surface: 460.655	Positive charged surface: 239.75	Negative charged surface: 220.905	Volume: 226.375
Hydrophobic surface: 293.806	Hydrophilic surface: 166.849

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

search links for this molecule:

Parent related molecule:

MMs00834095
CHEMDIV-ZINC00127731