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MMsINC code: MMs03546699

Type: Ionized
Formula: C₁₂H₁₂FN₂O₂-

SMILES:

FCC(N)(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2067 kcal/mol

Physical Properties
Molecular Weight: 235.238 g/mol	logS: -1.98115	SlogP: 0.12727	Reactive groups: 1

Topological Properties
Globularity: 0.119309	Sterimol/B1: 2.5403	Sterimol/B2: 3.34302	Sterimol/B3: 3.38083
Sterimol/B4: 6.21306	Sterimol/L: 12.7611

Surface and Volume Properties
Accessible surface: 414.378	Positive charged surface: 231.085	Negative charged surface: 180.535	Volume: 213.125
Hydrophobic surface: 239.165	Hydrophilic surface: 175.213

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

search links for this molecule:

Parent related molecule:

MMs03546698
PUBCHEM-ZINC06117678