MMsINC Database Search


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MMsINC code: MMs00009936

Type: Neutral
Formula: C₈H₁₀BrN

SMILES:

BrCCNc1ccccc1

InChI:

InChI=1/C8H10BrN/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7218 kcal/mol

Physical Properties
Molecular Weight: 200.079 g/mol	logS: -2.27487	SlogP: 2.4934	Reactive groups: 1

Topological Properties
Globularity: 0.0241685	Sterimol/B1: 2.37415	Sterimol/B2: 2.3766	Sterimol/B3: 3.51253
Sterimol/B4: 4.20817	Sterimol/L: 12.5182

Surface and Volume Properties
Accessible surface: 369.632	Positive charged surface: 180.232	Negative charged surface: 189.4	Volume: 165.75
Hydrophobic surface: 256.498	Hydrophilic surface: 113.134

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