MMsINC Database Search


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MMsINC code: MMs01228464

Type: Neutral
Formula: C₆H₇BrN+

SMILES:

Brc1[n+](cccc1)C

InChI:

InChI=1/C6H7BrN/c1-8-5-3-2-4-6(8)7/h2-5H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9347 kcal/mol

Physical Properties
Molecular Weight: 173.033 g/mol	logS: -1.39801	SlogP: 1.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0316644	Sterimol/B1: 2.17325	Sterimol/B2: 2.51306	Sterimol/B3: 3.44609
Sterimol/B4: 5.00789	Sterimol/L: 8.72042

Surface and Volume Properties
Accessible surface: 305.384	Positive charged surface: 169.719	Negative charged surface: 135.666	Volume: 134.125
Hydrophobic surface: 259.975	Hydrophilic surface: 45.409

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.