MMsINC Database Search


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MMsINC code: MMs03244823

Type: Ionized
Formula: C₁₀H₁₅BrN+

SMILES:

BrC(C[NH+](C)C)c1ccccc1

InChI:

InChI=1/C10H14BrN/c1-12(2)8-10(11)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5561 kcal/mol

Physical Properties
Molecular Weight: 229.141 g/mol	logS: -2.32547	SlogP: 1.3626	Reactive groups: 0

Topological Properties
Globularity: 0.0725652	Sterimol/B1: 2.45692	Sterimol/B2: 2.67064	Sterimol/B3: 4.99059
Sterimol/B4: 5.12004	Sterimol/L: 12.5509

Surface and Volume Properties
Accessible surface: 411.01	Positive charged surface: 261.737	Negative charged surface: 149.273	Volume: 207.625
Hydrophobic surface: 293.059	Hydrophilic surface: 117.951

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

search links for this molecule:

Parent related molecule:

MMs03244822
PUBCHEM-ZINC05342260