MMsINC Database Search


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MMsINC code: MMs03377685

Type: Ionized
Formula: C₁₃H₁₃FN+

SMILES:

Fc1cc(ccc1)-c1ccccc1C[NH3+]

InChI:

InChI=1/C13H12FN/c14-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-15/h1-8H,9,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3933 kcal/mol

Physical Properties
Molecular Weight: 202.252 g/mol	logS: -3.74677	SlogP: 2.501	Reactive groups: 0

Topological Properties
Globularity: 0.198267	Sterimol/B1: 3.57403	Sterimol/B2: 3.69694	Sterimol/B3: 3.78508
Sterimol/B4: 5.68659	Sterimol/L: 12.2134

Surface and Volume Properties
Accessible surface: 414.878	Positive charged surface: 258.163	Negative charged surface: 155.58	Volume: 206.5
Hydrophobic surface: 347.221	Hydrophilic surface: 67.657

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:

Parent related molecule:

MMs03377684
PUBCHEM-ZINC05764204