MMsINC Database Search


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MMsINC code: MMs01437340

Type: Neutral
Formula: C₁₃H₈BrF₂NO

SMILES:

Brc1cc(NC(=O)c2ccc(F)cc2F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.69 kcal/mol

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

Topological Properties
Globularity: 0.0157698	Sterimol/B1: 2.097	Sterimol/B2: 2.64895	Sterimol/B3: 3.32217
Sterimol/B4: 6.11576	Sterimol/L: 14.5306

Surface and Volume Properties
Accessible surface: 463.34	Positive charged surface: 178.285	Negative charged surface: 285.055	Volume: 234.375
Hydrophobic surface: 428.808	Hydrophilic surface: 34.532

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.