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MMsINC code: MMs02312151

Type: Neutral
Formula: C₁₃H₁₄Br₂N₂+2

SMILES:

Brc1[n+](cccc1)CCC[n+]1ccccc1Br

InChI:

InChI=1/C13H14Br2N2/c14-12-6-1-3-8-16(12)10-5-11-17-9-4-2-7-13(17)15/h1-4,6-9H,5,10-11H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0838 kcal/mol

Physical Properties
Molecular Weight: 358.077 g/mol	logS: -3.40725	SlogP: 3.4097	Reactive groups: 0

Topological Properties
Globularity: 0.106315	Sterimol/B1: 2.11174	Sterimol/B2: 4.53889	Sterimol/B3: 4.85376
Sterimol/B4: 4.98493	Sterimol/L: 14.0864

Surface and Volume Properties
Accessible surface: 495.373	Positive charged surface: 244.108	Negative charged surface: 251.265	Volume: 269.375
Hydrophobic surface: 444.529	Hydrophilic surface: 50.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.