MMsINC Database Search


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MMsINC code: MMs03377697

Type: Ionized
Formula: C₁₃H₁₃BrN+

SMILES:

Brc1ccccc1-c1ccccc1C[NH3+]

InChI:

InChI=1/C13H12BrN/c14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15/h1-8H,9,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0608 kcal/mol

Physical Properties
Molecular Weight: 263.158 g/mol	logS: -4.54218	SlogP: 3.1244	Reactive groups: 0

Topological Properties
Globularity: 0.216481	Sterimol/B1: 3.53587	Sterimol/B2: 3.60626	Sterimol/B3: 5.14704
Sterimol/B4: 5.77776	Sterimol/L: 12.2154

Surface and Volume Properties
Accessible surface: 433.878	Positive charged surface: 246.602	Negative charged surface: 187.025	Volume: 229.75
Hydrophobic surface: 370.077	Hydrophilic surface: 63.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03377696
PUBCHEM-ZINC05764210