MMsINC Database Search


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MMsINC code: MMs02650089

Type: Neutral
Formula: C₁₂H₁₄FN₂+

SMILES:

Fc1cc(ccc1)Cn1cc[n+](C)c1C

InChI:

InChI=1/C12H14FN2/c1-10-14(2)6-7-15(10)9-11-4-3-5-12(13)8-11/h3-8H,9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3356 kcal/mol

Physical Properties
Molecular Weight: 205.256 g/mol	logS: -1.8079	SlogP: 2.43402	Reactive groups: 0

Topological Properties
Globularity: 0.158185	Sterimol/B1: 2.18858	Sterimol/B2: 3.20425	Sterimol/B3: 4.04492
Sterimol/B4: 6.08941	Sterimol/L: 12.0934

Surface and Volume Properties
Accessible surface: 413.507	Positive charged surface: 301.262	Negative charged surface: 112.245	Volume: 210
Hydrophobic surface: 337.545	Hydrophilic surface: 75.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.