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MMsINC code: MMs01564350

Type: Tautomer
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1cc(\C=N\Nc2cc(ccc2)C(O)=O)c(O)cc1

InChI:

InChI=1/C14H11BrN2O3/c15-11-4-5-13(18)10(6-11)8-16-17-12-3-1-2-9(7-12)14(19)20/h1-8,17-18H,(H,19,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.731 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -3.70475	SlogP: 3.2989	Reactive groups: 0

Topological Properties
Globularity: 0.00133403	Sterimol/B1: 2.11321	Sterimol/B2: 2.21879	Sterimol/B3: 2.56113
Sterimol/B4: 5.76117	Sterimol/L: 17.9558

Surface and Volume Properties
Accessible surface: 520.968	Positive charged surface: 249.611	Negative charged surface: 271.357	Volume: 265.375
Hydrophobic surface: 355.216	Hydrophilic surface: 165.752

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs01564349
ENAMINE-ZINC04921556