MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00805439

Type: Neutral
Formula: C₁₃H₈BrF₂NO

SMILES:

Brc1ccc(NC(=O)c2ccc(F)cc2F)cc1

InChI:

InChI=1/C13H8BrF2NO/c14-8-1-4-10(5-2-8)17-13(18)11-6-3-9(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)=55.1371 kcal/mol

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

Topological Properties
Globularity: 0.0171572	Sterimol/B1: 2.10061	Sterimol/B2: 2.94672	Sterimol/B3: 3.03637
Sterimol/B4: 4.65458	Sterimol/L: 15.9977

Surface and Volume Properties
Accessible surface: 463.111	Positive charged surface: 178.749	Negative charged surface: 284.362	Volume: 232.5
Hydrophobic surface: 428.991	Hydrophilic surface: 34.12

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.