MMsINC Database Search


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MMsINC code: MMs01228929

Type: Neutral
Formula: C₁₃H₉BrFNO

SMILES:

Brc1ccccc1NC(=O)c1cc(F)ccc1

InChI:

InChI=1/C13H9BrFNO/c14-11-6-1-2-7-12(11)16-13(17)9-4-3-5-10(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)=61.4986 kcal/mol

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

Topological Properties
Globularity: 0.0156289	Sterimol/B1: 2.19975	Sterimol/B2: 2.53944	Sterimol/B3: 3.21174
Sterimol/B4: 6.35154	Sterimol/L: 14.2467

Surface and Volume Properties
Accessible surface: 448.298	Positive charged surface: 182.231	Negative charged surface: 266.068	Volume: 231.25
Hydrophobic surface: 417.917	Hydrophilic surface: 30.381

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.