MMsINC Database Search


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MMsINC code: MMs00790498

Type: Neutral
Formula: C₁₃H₈BrF₂NO

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(F)cc(F)c1

InChI:

InChI=1/C13H8BrF2NO/c14-9-3-1-8(2-4-9)13(18)17-12-6-10(15)5-11(16)7-12/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2613 kcal/mol

Physical Properties
Molecular Weight: 312.113 g/mol	logS: -5.03522	SlogP: 3.9796	Reactive groups: 0

Topological Properties
Globularity: 0.0149486	Sterimol/B1: 2.14671	Sterimol/B2: 2.61454	Sterimol/B3: 2.8872
Sterimol/B4: 5.02596	Sterimol/L: 15.7279

Surface and Volume Properties
Accessible surface: 460.88	Positive charged surface: 170.061	Negative charged surface: 290.82	Volume: 230.875
Hydrophobic surface: 426.3	Hydrophilic surface: 34.58

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.