MMsINC Database Search


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MMsINC code: MMs00020165

Type: Neutral
Formula: C₈H₈BrN

SMILES:

Brc1cc2CCNc2cc1

InChI:

InChI=1/C8H8BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4245 kcal/mol

Physical Properties
Molecular Weight: 198.063 g/mol	logS: -2.4556	SlogP: 2.41707	Reactive groups: 0

Topological Properties
Globularity: 0.0410745	Sterimol/B1: 2.37892	Sterimol/B2: 2.3822	Sterimol/B3: 3.23368
Sterimol/B4: 4.66083	Sterimol/L: 10.6186

Surface and Volume Properties
Accessible surface: 346.614	Positive charged surface: 188.14	Negative charged surface: 158.474	Volume: 155.375
Hydrophobic surface: 303.448	Hydrophilic surface: 43.166

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.