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MMsINC code: MMs02497182

Type: Neutral
Formula: C₉H₁₀Br₂N₂O₅

SMILES:

BrC1C(O)C(OC1N1C=C(Br)C(=O)NC1=O)CO

InChI:

InChI=1/C9H10Br2N2O5/c10-3-1-13(9(17)12-7(3)16)8-5(11)6(15)4(2-14)18-8/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5-,6+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5924 kcal/mol

Physical Properties
Molecular Weight: 385.996 g/mol	logS: -2.3268	SlogP: 0.1449	Reactive groups: 0

Topological Properties
Globularity: 0.10388	Sterimol/B1: 3.20756	Sterimol/B2: 3.72746	Sterimol/B3: 4.35156
Sterimol/B4: 6.7624	Sterimol/L: 12.3942

Surface and Volume Properties
Accessible surface: 466.508	Positive charged surface: 217.071	Negative charged surface: 249.437	Volume: 244.25
Hydrophobic surface: 201.674	Hydrophilic surface: 264.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.