MMsINC Database Search


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MMsINC code: MMs02216356

Type: Neutral
Formula: C₇H₆BrNO₂

SMILES:

Brc1cc(C(=O)N)c(O)cc1

InChI:

InChI=1/C7H6BrNO2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8011 kcal/mol

Physical Properties
Molecular Weight: 216.034 g/mol	logS: -2.36544	SlogP: 1.2536	Reactive groups: 0

Topological Properties
Globularity: 0.00843157	Sterimol/B1: 2.18933	Sterimol/B2: 2.33266	Sterimol/B3: 4.56395
Sterimol/B4: 5.0013	Sterimol/L: 9.86171

Surface and Volume Properties
Accessible surface: 339.48	Positive charged surface: 149.107	Negative charged surface: 190.373	Volume: 153.25
Hydrophobic surface: 201.745	Hydrophilic surface: 137.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.