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MMsINC code: MMs03546693

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2066 kcal/mol

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

Topological Properties
Globularity: 0.0924862	Sterimol/B1: 2.53603	Sterimol/B2: 3.17383	Sterimol/B3: 3.39289
Sterimol/B4: 6.04122	Sterimol/L: 12.6882

Surface and Volume Properties
Accessible surface: 411.98	Positive charged surface: 222.165	Negative charged surface: 186.671	Volume: 213
Hydrophobic surface: 239.11	Hydrophilic surface: 172.87

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

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Parent related molecule:

MMs03546692
PUBCHEM-ZINC06117672