MMsINC Database Search


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MMsINC code: MMs01981407

Type: Neutral
Formula: C₁₃H₉Br₂NO₂

SMILES:

Brc1cc(NC(=O)c2ccccc2)cc(Br)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3763 kcal/mol

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

Topological Properties
Globularity: 0.0155226	Sterimol/B1: 2.77236	Sterimol/B2: 3.14348	Sterimol/B3: 4.44687
Sterimol/B4: 5.29451	Sterimol/L: 14.8475

Surface and Volume Properties
Accessible surface: 505.586	Positive charged surface: 183.814	Negative charged surface: 321.772	Volume: 260.875
Hydrophobic surface: 433.755	Hydrophilic surface: 71.831

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.