MMsINC Database Search


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MMsINC code: MMs00007844

Type: Neutral
Formula: C₅H₄BrNO

SMILES:

Brc1[n+]([O-])cccc1

InChI:

InChI=1/C5H4BrNO/c6-5-3-1-2-4-7(5)8/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7422 kcal/mol

Physical Properties
Molecular Weight: 173.997 g/mol	logS: -1.86168	SlogP: 1.0825	Reactive groups: 0

Topological Properties
Globularity: 4.62838e-07	Sterimol/B1: 2.16438	Sterimol/B2: 2.16762	Sterimol/B3: 2.87059
Sterimol/B4: 4.8259	Sterimol/L: 9.15191

Surface and Volume Properties
Accessible surface: 290.051	Positive charged surface: 88.2535	Negative charged surface: 201.798	Volume: 119
Hydrophobic surface: 248.055	Hydrophilic surface: 41.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.