MMsINC Database Search


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MMsINC code: MMs00804785

Type: Neutral
Formula: C₁₃H₉BrN₂O₃

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C13H9BrN2O3/c14-9-5-8(6-15-7-9)12(17)16-11-4-2-1-3-10(11)13(18)19/h1-7H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.728 kcal/mol

Physical Properties
Molecular Weight: 321.13 g/mol	logS: -3.15652	SlogP: 2.7946	Reactive groups: 0

Topological Properties
Globularity: 0.019847	Sterimol/B1: 2.65995	Sterimol/B2: 3.03182	Sterimol/B3: 3.44851
Sterimol/B4: 6.30587	Sterimol/L: 14.8399

Surface and Volume Properties
Accessible surface: 477.707	Positive charged surface: 238.267	Negative charged surface: 239.441	Volume: 245.625
Hydrophobic surface: 347.81	Hydrophilic surface: 129.897

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00804786
CHEMBRIDGE-ZINC04865571