MMsINC Database Search


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MMsINC code: MMs01228927

Type: Neutral
Formula: C₁₃H₉BrFNO

SMILES:

Brc1ccc(NC(=O)c2cc(F)ccc2)cc1

InChI:

InChI=1/C13H9BrFNO/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6831 kcal/mol

Physical Properties
Molecular Weight: 294.123 g/mol	logS: -4.74024	SlogP: 3.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0145441	Sterimol/B1: 2.18599	Sterimol/B2: 2.71413	Sterimol/B3: 2.88484
Sterimol/B4: 5.02655	Sterimol/L: 15.7315

Surface and Volume Properties
Accessible surface: 459.319	Positive charged surface: 179.002	Negative charged surface: 280.317	Volume: 229.75
Hydrophobic surface: 425.037	Hydrophilic surface: 34.282

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.