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MMsINC code: MMs03782027

Type: Neutral
Formula: C₉H₉BrF₂N₂O₅

SMILES:

BrC1=CN(C2OC(CO)C(O)C2(F)F)C(=O)NC1=O

InChI:

InChI=1/C9H9BrF2N2O5/c10-3-1-14(8(18)13-6(3)17)7-9(11,12)5(16)4(2-15)19-7/h1,4-5,7,15-16H,2H2,(H,13,17,18)/t4-,5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3031 kcal/mol

Physical Properties
Molecular Weight: 343.08 g/mol	logS: -1.93661	SlogP: 0.0167	Reactive groups: 0

Topological Properties
Globularity: 0.072735	Sterimol/B1: 3.10615	Sterimol/B2: 3.11892	Sterimol/B3: 4.29344
Sterimol/B4: 5.48339	Sterimol/L: 12.4124

Surface and Volume Properties
Accessible surface: 448.388	Positive charged surface: 214.539	Negative charged surface: 233.849	Volume: 223.375
Hydrophobic surface: 199.328	Hydrophilic surface: 249.06

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03782028
PUBCHEM-ZINC06523968