MMsINC Database Search


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MMsINC code: MMs03244902

Type: Neutral
Formula: C₉H₁₃Br₂N₂+

SMILES:

BrC([n+]1ccc(N(C)C)cc1)CBr

InChI:

InChI=1/C9H13Br2N2/c1-12(2)8-3-5-13(6-4-8)9(11)7-10/h3-6,9H,7H2,1-2H3/q+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9186 kcal/mol

Physical Properties
Molecular Weight: 309.025 g/mol	logS: -1.99156	SlogP: 2.424	Reactive groups: 1

Topological Properties
Globularity: 0.0610343	Sterimol/B1: 2.62861	Sterimol/B2: 3.0344	Sterimol/B3: 4.33913
Sterimol/B4: 4.7248	Sterimol/L: 13.5319

Surface and Volume Properties
Accessible surface: 438.779	Positive charged surface: 256.481	Negative charged surface: 182.298	Volume: 225.25
Hydrophobic surface: 263.938	Hydrophilic surface: 174.841

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