MMsINC Database Search


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MMsINC code: MMs03342286

Type: Neutral
Formula: C₁₃H₈BrF₂NO

SMILES:

Brc1cc(F)c(NC(=O)c2cc(F)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9559 kcal/mol

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

Topological Properties
Globularity: 0.0144778	Sterimol/B1: 2.16887	Sterimol/B2: 2.71373	Sterimol/B3: 2.87763
Sterimol/B4: 5.05406	Sterimol/L: 15.7331

Surface and Volume Properties
Accessible surface: 464.695	Positive charged surface: 171.205	Negative charged surface: 293.49	Volume: 233
Hydrophobic surface: 431.553	Hydrophilic surface: 33.142

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.