MMsINC Database Search


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MMsINC code: MMs00097014

Type: Neutral
Formula: C₁₆H₁₂BrNO₂

SMILES:

Brc1cc2c(cc1)C(=O)N(c1cc(ccc1C)C)C2=O

InChI:

InChI=1/C16H12BrNO2/c1-9-3-4-10(2)14(7-9)18-15(19)12-6-5-11(17)8-13(12)16(18)20/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6153 kcal/mol

Physical Properties
Molecular Weight: 330.181 g/mol	logS: -5.48337	SlogP: 3.86654	Reactive groups: 0

Topological Properties
Globularity: 0.108017	Sterimol/B1: 2.30645	Sterimol/B2: 3.96653	Sterimol/B3: 4.02888
Sterimol/B4: 6.99554	Sterimol/L: 15.2522

Surface and Volume Properties
Accessible surface: 513.268	Positive charged surface: 222.417	Negative charged surface: 290.851	Volume: 272
Hydrophobic surface: 446.012	Hydrophilic surface: 67.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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.