MMsINC Database Search


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MMsINC code: MMs02375945

Type: Neutral
Formula: C₁₃H₁₂F₃N

SMILES:

FC(F)(F)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C13H12F3N/c14-13(15,16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)17-12/h5-7,17H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8155 kcal/mol

Physical Properties
Molecular Weight: 239.24 g/mol	logS: -3.82014	SlogP: 4.37694	Reactive groups: 0

Topological Properties
Globularity: 0.0417447	Sterimol/B1: 2.92121	Sterimol/B2: 2.97758	Sterimol/B3: 3.38894
Sterimol/B4: 4.85007	Sterimol/L: 13.0012

Surface and Volume Properties
Accessible surface: 419.129	Positive charged surface: 228.054	Negative charged surface: 185.264	Volume: 209
Hydrophobic surface: 286.248	Hydrophilic surface: 132.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.