MMsINC Database Search


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MMsINC code: MMs00924836

Type: Neutral
Formula: C₁₃H₇BrF₃NO

SMILES:

Brc1cc(F)c(cc1)C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C13H7BrF3NO/c14-7-1-3-9(10(16)5-7)13(19)18-12-4-2-8(15)6-11(12)17/h1-6H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5649 kcal/mol

Physical Properties
Molecular Weight: 330.103 g/mol	logS: -5.3302	SlogP: 4.1187	Reactive groups: 0

Topological Properties
Globularity: 0.0107021	Sterimol/B1: 2.097	Sterimol/B2: 2.77378	Sterimol/B3: 2.77802
Sterimol/B4: 5.25573	Sterimol/L: 15.9976

Surface and Volume Properties
Accessible surface: 467.731	Positive charged surface: 166.244	Negative charged surface: 301.487	Volume: 235.375
Hydrophobic surface: 435.618	Hydrophilic surface: 32.113

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.