MMsINC Database Search


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MMsINC code: MMs00799734

Type: Neutral
Formula: C₁₄H₈BrFN₂O

SMILES:

Brc1ccc(NC(=O)c2ccc(cc2F)C#N)cc1

InChI:

InChI=1/C14H8BrFN2O/c15-10-2-4-11(5-3-10)18-14(19)12-6-1-9(8-17)7-13(12)16/h1-7H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2522 kcal/mol

Physical Properties
Molecular Weight: 319.133 g/mol	logS: -5.09117	SlogP: 3.71218	Reactive groups: 0

Topological Properties
Globularity: 0.0125931	Sterimol/B1: 2.19585	Sterimol/B2: 2.44085	Sterimol/B3: 2.88133
Sterimol/B4: 5.38324	Sterimol/L: 17.6708

Surface and Volume Properties
Accessible surface: 485.902	Positive charged surface: 194.542	Negative charged surface: 291.36	Volume: 249.5
Hydrophobic surface: 374.37	Hydrophilic surface: 111.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.