MMsINC Database Search


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MMsINC code: MMs03448004

Type: Neutral
Formula: C₁₅H₁₃Br₂NO₂

SMILES:

Brc1cc(Br)cc(CNC(=O)c2ccc(cc2)C)c1O

InChI:

InChI=1/C15H13Br2NO2/c1-9-2-4-10(5-3-9)15(20)18-8-11-6-12(16)7-13(17)14(11)19/h2-7,19H,8H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.337 kcal/mol

Physical Properties
Molecular Weight: 399.082 g/mol	logS: -5.59166	SlogP: 4.42202	Reactive groups: 0

Topological Properties
Globularity: 0.0874992	Sterimol/B1: 2.84257	Sterimol/B2: 4.78954	Sterimol/B3: 5.08963
Sterimol/B4: 5.76252	Sterimol/L: 15.5543

Surface and Volume Properties
Accessible surface: 563.168	Positive charged surface: 226.193	Negative charged surface: 336.975	Volume: 295.5
Hydrophobic surface: 485.638	Hydrophilic surface: 77.53

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.