MMsINC Database Search


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MMsINC code: MMs00834095

Type: Neutral
Formula: C₁₃H₁₁F₃N₂

SMILES:

FC(F)(F)c1ccc(nc1)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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7556 kcal/mol

Physical Properties
Molecular Weight: 252.239 g/mol	logS: -3.05891	SlogP: 4.2904	Reactive groups: 0

Topological Properties
Globularity: 0.0695462	Sterimol/B1: 3.4055	Sterimol/B2: 3.60646	Sterimol/B3: 3.66664
Sterimol/B4: 3.81547	Sterimol/L: 15.0949

Surface and Volume Properties
Accessible surface: 459.416	Positive charged surface: 223.045	Negative charged surface: 236.371	Volume: 222.125
Hydrophobic surface: 309.316	Hydrophilic surface: 150.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00834096
CHEMDIV-ZINC00127731