MMsINC Database Search


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MMsINC code: MMs00919680

Type: Neutral
Formula: C₁₇H₁₂F₂N₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C17H12F2N2O2/c18-13-5-1-11(2-6-13)10-20-17(22)15-9-16(23-21-15)12-3-7-14(19)8-4-12/h1-9H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9871 kcal/mol

Physical Properties
Molecular Weight: 314.291 g/mol	logS: -5.08332	SlogP: 3.8162	Reactive groups: 0

Topological Properties
Globularity: 0.0319835	Sterimol/B1: 2.42024	Sterimol/B2: 4.09743	Sterimol/B3: 4.12242
Sterimol/B4: 4.8194	Sterimol/L: 18.8108

Surface and Volume Properties
Accessible surface: 550.817	Positive charged surface: 264.794	Negative charged surface: 286.022	Volume: 277.5
Hydrophobic surface: 464.367	Hydrophilic surface: 86.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.