MMsINC Database Search


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MMsINC code: MMs00534575

Type: Neutral
Formula: C₁₆H₁₂BrNO₂

SMILES:

Brc1cc2c(N(CCc3ccccc3)C(=O)C2=O)cc1

InChI:

InChI=1/C16H12BrNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0297 kcal/mol

Physical Properties
Molecular Weight: 330.181 g/mol	logS: -4.85449	SlogP: 3.22107	Reactive groups: 0

Topological Properties
Globularity: 0.0233952	Sterimol/B1: 2.60441	Sterimol/B2: 2.8356	Sterimol/B3: 3.94383
Sterimol/B4: 5.63448	Sterimol/L: 15.8981

Surface and Volume Properties
Accessible surface: 512.059	Positive charged surface: 217.558	Negative charged surface: 294.501	Volume: 273.125
Hydrophobic surface: 420.402	Hydrophilic surface: 91.657

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.