MMsINC Database Search


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MMsINC code: MMs01466075

Type: Neutral
Formula: C₁₄H₁₁Br₂NO₂

SMILES:

Brc1ccc(OC)cc1C(=O)Nc1ccc(Br)cc1

InChI:

InChI=1/C14H11Br2NO2/c1-19-11-6-7-13(16)12(8-11)14(18)17-10-4-2-9(15)3-5-10/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5571 kcal/mol

Physical Properties
Molecular Weight: 385.055 g/mol	logS: -5.58603	SlogP: 4.4725	Reactive groups: 0

Topological Properties
Globularity: 0.0152755	Sterimol/B1: 2.4141	Sterimol/B2: 2.48189	Sterimol/B3: 2.97226
Sterimol/B4: 7.30044	Sterimol/L: 16.5176

Surface and Volume Properties
Accessible surface: 521.147	Positive charged surface: 231.515	Negative charged surface: 289.631	Volume: 276
Hydrophobic surface: 487.911	Hydrophilic surface: 33.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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.