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MMsINC code: MMs00815766

Type: Ionized
Formula: C₂₀H₁₂FN₂O₂-

SMILES:

Fc1ccc(cc1)/C(=C\c1n(ccc1)-c1cc(ccc1)C(=O)[O-])/C#N

InChI:

InChI=1/C20H13FN2O2/c21-17-8-6-14(7-9-17)16(13-22)12-19-5-2-10-23(19)18-4-1-3-15(11-18)20(24)25/h1-12H,(H,24,25)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2791 kcal/mol

Physical Properties
Molecular Weight: 331.326 g/mol	logS: -4.85796	SlogP: 3.04408	Reactive groups: 0

Topological Properties
Globularity: 0.111917	Sterimol/B1: 3.46544	Sterimol/B2: 3.67137	Sterimol/B3: 5.05127
Sterimol/B4: 7.52224	Sterimol/L: 16.1419

Surface and Volume Properties
Accessible surface: 557.234	Positive charged surface: 233.16	Negative charged surface: 324.073	Volume: 309.125
Hydrophobic surface: 377.37	Hydrophilic surface: 179.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00815765
CHEMBRIDGE-ZINC04958097