MMsINC Database Search


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MMsINC code: MMs02726918

Type: Neutral
Formula: C₁₃H₉Br₂NO₂

SMILES:

Brc1cc(Br)ccc1C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C13H9Br2NO2/c14-8-1-6-11(12(15)7-8)13(18)16-9-2-4-10(17)5-3-9/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6612 kcal/mol

Physical Properties
Molecular Weight: 371.028 g/mol	logS: -5.1737	SlogP: 4.1695	Reactive groups: 0

Topological Properties
Globularity: 0.017898	Sterimol/B1: 2.097	Sterimol/B2: 3.40243	Sterimol/B3: 4.21949
Sterimol/B4: 4.6393	Sterimol/L: 16.2899

Surface and Volume Properties
Accessible surface: 498.456	Positive charged surface: 189.752	Negative charged surface: 308.704	Volume: 257.5
Hydrophobic surface: 423.124	Hydrophilic surface: 75.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.