MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01252119

Type: Neutral
Formula: C₉H₁₁F₃N+

SMILES:

FC(F)(F)c1ccccc1C[NH2+]C

InChI:

InChI=1/C9H10F3N/c1-13-6-7-4-2-3-5-8(7)9(10,11)12/h2-5,13H,6H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7564 kcal/mol

Physical Properties
Molecular Weight: 190.188 g/mol	logS: -2.15754	SlogP: 1.9765	Reactive groups: 0

Topological Properties
Globularity: 0.0873265	Sterimol/B1: 2.40446	Sterimol/B2: 3.2396	Sterimol/B3: 3.71822
Sterimol/B4: 5.05259	Sterimol/L: 11.0885

Surface and Volume Properties
Accessible surface: 364.128	Positive charged surface: 209.762	Negative charged surface: 154.366	Volume: 168.5
Hydrophobic surface: 232.892	Hydrophilic surface: 131.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

Ions/Tautomers related molecules

MMs01252120
ENAMINE-ZINC02584060