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MMsINC code: MMs02258543

Type: Ionized
Formula: C₁₄H₉BrNO₄-

SMILES:

Brc1cc(\C=N\c2cc(O)c(cc2)C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H10BrNO4/c15-9-1-4-12(17)8(5-9)7-16-10-2-3-11(14(19)20)13(18)6-10/h1-7,17-18H,(H,19,20)/p-1/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1757 kcal/mol

Physical Properties
Molecular Weight: 335.133 g/mol	logS: -3.90596	SlogP: 1.9744	Reactive groups: 0

Topological Properties
Globularity: 0.0734498	Sterimol/B1: 2.54215	Sterimol/B2: 2.74104	Sterimol/B3: 4.57547
Sterimol/B4: 5.84327	Sterimol/L: 15.5948

Surface and Volume Properties
Accessible surface: 506.474	Positive charged surface: 205.5	Negative charged surface: 300.974	Volume: 255.75
Hydrophobic surface: 349.145	Hydrophilic surface: 157.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02258542
NCID-ZINC01606593