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MMsINC code: MMs02330379

Type: Neutral
Formula: C₁₂H₁₂BrNO

SMILES:

BrCC=1C(=O)Nc2c(cccc2)C=1CC

InChI:

InChI=1/C12H12BrNO/c1-2-8-9-5-3-4-6-11(9)14-12(15)10(8)7-13/h3-6H,2,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7593 kcal/mol

Physical Properties
Molecular Weight: 266.138 g/mol	logS: -4.16393	SlogP: 3.1972	Reactive groups: 1

Topological Properties
Globularity: 0.0867663	Sterimol/B1: 2.16675	Sterimol/B2: 2.39617	Sterimol/B3: 4.92458
Sterimol/B4: 7.15932	Sterimol/L: 11.6579

Surface and Volume Properties
Accessible surface: 417.109	Positive charged surface: 205.678	Negative charged surface: 211.431	Volume: 218.5
Hydrophobic surface: 242.977	Hydrophilic surface: 174.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.