MMsINC Database Search


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MMsINC code: MMs00113556

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₂

SMILES:

Fc1ccccc1N1CC(CC1=O)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C17H14F2N2O2/c18-12-5-7-13(8-6-12)20-17(23)11-9-16(22)21(10-11)15-4-2-1-3-14(15)19/h1-8,11H,9-10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8424 kcal/mol

Physical Properties
Molecular Weight: 316.307 g/mol	logS: -3.85461	SlogP: 2.9564	Reactive groups: 0

Topological Properties
Globularity: 0.0445925	Sterimol/B1: 2.54891	Sterimol/B2: 3.22012	Sterimol/B3: 4.142
Sterimol/B4: 7.10079	Sterimol/L: 16.1153

Surface and Volume Properties
Accessible surface: 529.779	Positive charged surface: 281.642	Negative charged surface: 248.137	Volume: 281
Hydrophobic surface: 461.154	Hydrophilic surface: 68.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.