MMsINC Database Search


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MMsINC code: MMs00846687

Type: Neutral
Formula: C₁₃H₈BrF₂NO

SMILES:

Brc1ccccc1C(=O)Nc1cc(F)ccc1F

InChI:

InChI=1/C13H8BrF2NO/c14-10-4-2-1-3-9(10)13(18)17-12-7-8(15)5-6-11(12)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8098 kcal/mol

Physical Properties
Molecular Weight: 312.113 g/mol	logS: -5.03522	SlogP: 3.9796	Reactive groups: 0

Topological Properties
Globularity: 0.0157877	Sterimol/B1: 2.28523	Sterimol/B2: 2.70298	Sterimol/B3: 3.13509
Sterimol/B4: 6.45335	Sterimol/L: 14.2454

Surface and Volume Properties
Accessible surface: 453.282	Positive charged surface: 181.77	Negative charged surface: 271.512	Volume: 232.625
Hydrophobic surface: 432.475	Hydrophilic surface: 20.807

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.