MMsINC Database Search


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MMsINC code: MMs01261815

Type: Neutral
Formula: C₁₄H₉BrF₃NO

SMILES:

Brc1ccc(NC(=O)c2ccc(cc2)C(F)(F)F)cc1

InChI:

InChI=1/C14H9BrF3NO/c15-11-5-7-12(8-6-11)19-13(20)9-1-3-10(4-2-9)14(16,17)18/h1-8H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7317 kcal/mol

Physical Properties
Molecular Weight: 344.13 g/mol	logS: -5.50181	SlogP: 5.0317	Reactive groups: 0

Topological Properties
Globularity: 0.0185589	Sterimol/B1: 2.097	Sterimol/B2: 2.4511	Sterimol/B3: 3.34863
Sterimol/B4: 5.09953	Sterimol/L: 16.82

Surface and Volume Properties
Accessible surface: 503.795	Positive charged surface: 162.534	Negative charged surface: 341.261	Volume: 253.625
Hydrophobic surface: 363.708	Hydrophilic surface: 140.087

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.