MMsINC Database Search


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MMsINC code: MMs01293344

Type: Neutral
Formula: C₈H₁₀Br₂N+

SMILES:

BrC(C[n+]1ccccc1)CBr

InChI:

InChI=1/C8H10Br2N/c9-6-8(10)7-11-4-2-1-3-5-11/h1-5,8H,6-7H2/q+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.118 kcal/mol

Physical Properties
Molecular Weight: 279.983 g/mol	logS: -2.18342	SlogP: 2.8188	Reactive groups: 1

Topological Properties
Globularity: 0.0994896	Sterimol/B1: 3.2583	Sterimol/B2: 3.51744	Sterimol/B3: 3.61848
Sterimol/B4: 3.96612	Sterimol/L: 12.2088

Surface and Volume Properties
Accessible surface: 390.141	Positive charged surface: 189.627	Negative charged surface: 200.514	Volume: 195.25
Hydrophobic surface: 218.617	Hydrophilic surface: 171.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.