MMsINC Database Search


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MMsINC code: MMs00099160

Type: Ionized
Formula: C₈H₆BrN₂O₃-

SMILES:

Brc1cc(cnc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C8H7BrN2O3/c9-6-1-5(2-10-3-6)8(14)11-4-7(12)13/h1-3H,4H2,(H,11,14)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9884 kcal/mol

Physical Properties
Molecular Weight: 258.051 g/mol	logS: -1.61955	SlogP: -0.6762	Reactive groups: 0

Topological Properties
Globularity: 0.02105	Sterimol/B1: 2.59305	Sterimol/B2: 2.66143	Sterimol/B3: 2.77253
Sterimol/B4: 4.6366	Sterimol/L: 13.8995

Surface and Volume Properties
Accessible surface: 404.666	Positive charged surface: 181.537	Negative charged surface: 223.129	Volume: 185.625
Hydrophobic surface: 247.688	Hydrophilic surface: 156.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00099159
ASINEX-ZINC00249159