MMsINC Database Search


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MMsINC code: MMs02237004

Type: Neutral
Formula: C₁₃H₉FN+

SMILES:

Fc1cc2c(cc1)cc1[n+](c2)cccc1

InChI:

InChI=1/C13H9FN/c14-12-5-4-10-8-13-3-1-2-6-15(13)9-11(10)7-12/h1-9H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9688 kcal/mol

Physical Properties
Molecular Weight: 198.22 g/mol	logS: -3.60292	SlogP: 2.7176	Reactive groups: 0

Topological Properties
Globularity: 1.27256e-07	Sterimol/B1: 2.09714	Sterimol/B2: 2.09874	Sterimol/B3: 3.34277
Sterimol/B4: 4.61597	Sterimol/L: 12.2841

Surface and Volume Properties
Accessible surface: 390.578	Positive charged surface: 215.944	Negative charged surface: 163.563	Volume: 191.875
Hydrophobic surface: 347.207	Hydrophilic surface: 43.371

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

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Ions/Tautomers related molecules: no related molecules available.