MMsINC Database Search


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MMsINC code: MMs00143933

Type: Neutral
Formula: C₁₃H₉Br₂NO

SMILES:

Brc1ccccc1C(=O)Nc1ccc(Br)cc1

InChI:

InChI=1/C13H9Br2NO/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1921 kcal/mol

Physical Properties
Molecular Weight: 355.029 g/mol	logS: -5.53565	SlogP: 4.4639	Reactive groups: 0

Topological Properties
Globularity: 0.0151659	Sterimol/B1: 2.3355	Sterimol/B2: 2.47606	Sterimol/B3: 3.08108
Sterimol/B4: 6.46284	Sterimol/L: 15.7222

Surface and Volume Properties
Accessible surface: 483.81	Positive charged surface: 174.574	Negative charged surface: 309.236	Volume: 252.875
Hydrophobic surface: 461.654	Hydrophilic surface: 22.156

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.