MMsINC Database Search


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MMsINC code: MMs01959226

Type: Neutral
Formula: C₁₆H₁₆FN₂+

SMILES:

Fc1ccc(cc1)C(C[NH3+])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H15FN2/c17-12-7-5-11(6-8-12)14(9-18)15-10-19-16-4-2-1-3-13(15)16/h1-8,10,14,19H,9,18H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2171 kcal/mol

Physical Properties
Molecular Weight: 255.316 g/mol	logS: -3.31422	SlogP: 2.6808	Reactive groups: 0

Topological Properties
Globularity: 0.270482	Sterimol/B1: 2.35957	Sterimol/B2: 3.87543	Sterimol/B3: 5.42045
Sterimol/B4: 5.54453	Sterimol/L: 12.3139

Surface and Volume Properties
Accessible surface: 486.203	Positive charged surface: 299.854	Negative charged surface: 182.058	Volume: 256.25
Hydrophobic surface: 374.774	Hydrophilic surface: 111.429

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

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

MMs01959227
IBS-ZINC06645716