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MMsINC code: MMs02918844

Type: Neutral
Formula: C₁₃H₁₂BrN₃O₃

SMILES:

Brc1c(n(nc1C(=O)Nc1ccc(cc1)C(O)=O)C)C

InChI:

InChI=1/C13H12BrN3O3/c1-7-10(14)11(16-17(7)2)12(18)15-9-5-3-8(4-6-9)13(19)20/h3-6H,1-2H3,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2745 kcal/mol

Physical Properties
Molecular Weight: 338.161 g/mol	logS: -3.21102	SlogP: 2.80072	Reactive groups: 0

Topological Properties
Globularity: 0.0169808	Sterimol/B1: 2.76299	Sterimol/B2: 3.28239	Sterimol/B3: 3.94424
Sterimol/B4: 5.40727	Sterimol/L: 16.4127

Surface and Volume Properties
Accessible surface: 520.216	Positive charged surface: 288.843	Negative charged surface: 231.373	Volume: 266.75
Hydrophobic surface: 359.366	Hydrophilic surface: 160.85

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

MMs02918845
PUBCHEM-ZINC02762019