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MMsINC code: MMs02709501

Type: Tautomer
Formula: C₁₅H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)\C=N/NC(=O)COc1ccccc1

InChI:

InChI=1/C15H13FN2O2/c16-13-8-6-12(7-9-13)10-17-18-15(19)11-20-14-4-2-1-3-5-14/h1-10H,11H2,(H,18,19)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.153 kcal/mol

Physical Properties
Molecular Weight: 272.279 g/mol	logS: -3.90995	SlogP: 2.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0162346	Sterimol/B1: 2.47818	Sterimol/B2: 2.98448	Sterimol/B3: 3.63082
Sterimol/B4: 5.77125	Sterimol/L: 16.3294

Surface and Volume Properties
Accessible surface: 513.512	Positive charged surface: 275.661	Negative charged surface: 237.851	Volume: 254
Hydrophobic surface: 419.503	Hydrophilic surface: 94.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs02709500
PUBCHEM-ZINC00580559