MMsINC Database Search


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MMsINC code: MMs02390197

Type: Neutral
Formula: C₉H₁₁BrN₂O₅

SMILES:

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

InChI:

InChI=1/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2883 kcal/mol

Physical Properties
Molecular Weight: 307.1 g/mol	logS: -1.43504	SlogP: -0.6484	Reactive groups: 0

Topological Properties
Globularity: 0.168186	Sterimol/B1: 2.77886	Sterimol/B2: 3.59514	Sterimol/B3: 4.45635
Sterimol/B4: 4.59872	Sterimol/L: 12.9451

Surface and Volume Properties
Accessible surface: 440.131	Positive charged surface: 240.85	Negative charged surface: 199.28	Volume: 218.75
Hydrophobic surface: 234.009	Hydrophilic surface: 206.122

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: no related molecules available.