MMsINC Database Search


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MMsINC code: MMs03461801

Type: Neutral
Formula: C₁₅H₁₃Br₂NO₂

SMILES:

Brc1ccc(NC(=O)c2cc(Br)c(OC)cc2)cc1C

InChI:

InChI=1/C15H13Br2NO2/c1-9-7-11(4-5-12(9)16)18-15(19)10-3-6-14(20-2)13(17)8-10/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1147 kcal/mol

Physical Properties
Molecular Weight: 399.082 g/mol	logS: -5.7465	SlogP: 4.78092	Reactive groups: 0

Topological Properties
Globularity: 0.019031	Sterimol/B1: 2.27364	Sterimol/B2: 2.84879	Sterimol/B3: 3.0845
Sterimol/B4: 7.1672	Sterimol/L: 17.8751

Surface and Volume Properties
Accessible surface: 548.496	Positive charged surface: 251.178	Negative charged surface: 297.317	Volume: 295
Hydrophobic surface: 509.529	Hydrophilic surface: 38.967

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.