MMsINC Database Search


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MMsINC code: MMs02364398

Type: Neutral
Formula: C₉H₇BrN+

SMILES:

Br[n+]1c2c(cccc2)ccc1

InChI:

InChI=1/C9H7BrN/c10-11-7-3-5-8-4-1-2-6-9(8)11/h1-7H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5153 kcal/mol

Physical Properties
Molecular Weight: 209.066 g/mol	logS: -3.01583	SlogP: 2.2853	Reactive groups: 0

Topological Properties
Globularity: 2.13733e-07	Sterimol/B1: 2.16472	Sterimol/B2: 2.16728	Sterimol/B3: 3.37486
Sterimol/B4: 5.97186	Sterimol/L: 9.63795

Surface and Volume Properties
Accessible surface: 343.589	Positive charged surface: 230.282	Negative charged surface: 107.772	Volume: 163.125
Hydrophobic surface: 238.875	Hydrophilic surface: 104.714

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