MMsINC Database Search


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MMsINC code: MMs02657500

Type: Neutral
Formula: C₆H₆BrIN+

SMILES:

Ic1[n+](cccc1Br)C

InChI:

InChI=1/C6H6BrIN/c1-9-4-2-3-5(7)6(9)8/h2-4H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1839 kcal/mol

Physical Properties
Molecular Weight: 298.929 g/mol	logS: -2.38953	SlogP: 2.2374	Reactive groups: 0

Topological Properties
Globularity: 0.0305955	Sterimol/B1: 2.36779	Sterimol/B2: 2.51319	Sterimol/B3: 3.70257
Sterimol/B4: 5.28107	Sterimol/L: 8.73247

Surface and Volume Properties
Accessible surface: 341.367	Positive charged surface: 150.873	Negative charged surface: 190.494	Volume: 164.125
Hydrophobic surface: 295.562	Hydrophilic surface: 45.805

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.