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MMsINC code: MMs01705945

Type: Neutral
Formula: C₁₆H₁₆FN₂+

SMILES:

Fc1ccc(N\C(=[NH+]\C2CC2)\c2ccccc2)cc1

InChI:

InChI=1/C16H15FN2/c17-13-6-8-14(9-7-13)18-16(19-15-10-11-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8296 kcal/mol

Physical Properties
Molecular Weight: 255.316 g/mol	logS: -4.27261	SlogP: 1.9274	Reactive groups: 0

Topological Properties
Globularity: 0.14276	Sterimol/B1: 2.39686	Sterimol/B2: 3.39079	Sterimol/B3: 3.86223
Sterimol/B4: 9.33465	Sterimol/L: 13.2008

Surface and Volume Properties
Accessible surface: 498.687	Positive charged surface: 301.237	Negative charged surface: 197.451	Volume: 259.125
Hydrophobic surface: 439.386	Hydrophilic surface: 59.301

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

MMs01705946
ENAMINE-ZINC06850741