MMsINC Database Search


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MMsINC code: MMs02996522

Type: Neutral
Formula: C₁₈H₁₄FN₂O+

SMILES:

Fc1ccc(cc1)C(=O)C[n+]1ccc(nc1)-c1ccccc1

InChI:

InChI=1/C18H14FN2O/c19-16-8-6-15(7-9-16)18(22)12-21-11-10-17(20-13-21)14-4-2-1-3-5-14/h1-11,13H,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2265 kcal/mol

Physical Properties
Molecular Weight: 293.321 g/mol	logS: -4.94677	SlogP: 3.3245	Reactive groups: 0

Topological Properties
Globularity: 0.0505707	Sterimol/B1: 3.49532	Sterimol/B2: 3.57918	Sterimol/B3: 3.72362
Sterimol/B4: 3.923	Sterimol/L: 18.6555

Surface and Volume Properties
Accessible surface: 538.537	Positive charged surface: 297.573	Negative charged surface: 235.429	Volume: 281
Hydrophobic surface: 458.601	Hydrophilic surface: 79.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.