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MMsINC code: MMs00008504

Type: Neutral
Formula: C₉H₁₁BrN₂O₆

SMILES:

BrC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.124 kcal/mol

Physical Properties
Molecular Weight: 323.099 g/mol	logS: -1.03073	SlogP: -1.6776	Reactive groups: 0

Topological Properties
Globularity: 0.134441	Sterimol/B1: 2.79692	Sterimol/B2: 3.6128	Sterimol/B3: 4.02729
Sterimol/B4: 5.03595	Sterimol/L: 12.8276

Surface and Volume Properties
Accessible surface: 452.004	Positive charged surface: 248.678	Negative charged surface: 203.326	Volume: 223
Hydrophobic surface: 203.426	Hydrophilic surface: 248.578

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.