MMsINC Database Search


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MMsINC code: MMs00603627

Type: Neutral
Formula: C₁₃H₉F₂NO

SMILES:

Fc1ccccc1NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C13H9F2NO/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.701 kcal/mol

Physical Properties
Molecular Weight: 233.217 g/mol	logS: -3.94483	SlogP: 3.2171	Reactive groups: 0

Topological Properties
Globularity: 0.0108186	Sterimol/B1: 2.097	Sterimol/B2: 2.48829	Sterimol/B3: 2.77233
Sterimol/B4: 5.26508	Sterimol/L: 14.5139

Surface and Volume Properties
Accessible surface: 425.601	Positive charged surface: 201.71	Negative charged surface: 223.891	Volume: 206.875
Hydrophobic surface: 391.234	Hydrophilic surface: 34.367

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