MMsINC Database Search


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MMsINC code: MMs02984502

Type: Neutral
Formula: C₈H₁₁BrN+

SMILES:

BrCC[n+]1ccccc1C

InChI:

InChI=1/C8H11BrN/c1-8-4-2-3-6-10(8)7-5-9/h2-4,6H,5,7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.045 kcal/mol

Physical Properties
Molecular Weight: 201.087 g/mol	logS: -1.40328	SlogP: 1.94382	Reactive groups: 1

Topological Properties
Globularity: 0.115303	Sterimol/B1: 2.38648	Sterimol/B2: 2.54372	Sterimol/B3: 3.0607
Sterimol/B4: 5.91795	Sterimol/L: 11.4888

Surface and Volume Properties
Accessible surface: 356.083	Positive charged surface: 189.249	Negative charged surface: 166.834	Volume: 169
Hydrophobic surface: 238.07	Hydrophilic surface: 118.013

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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Ions/Tautomers related molecules: no related molecules available.