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CHEMSTAR-ZINC03099013

 MMsINC code: MMs01083195
Type: Neutral
Formula: C9H8Br2N2O3
SMILES:   Brc1cc2N(CO)C(=O)N(c2cc1Br)CO
InChI:   InChI=1/C9H8Br2N2O3/c10-5-1-7-8(2-6(5)11)13(4-15)9(16)12(7)3-14/h1-2,14-15H,3-4H2

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Potential Energy
Epot(MMFF94)=23.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.982 g/mol  logS: -2.58127  SlogP: 1.8576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600207  Sterimol/B1: 2.60129  Sterimol/B2: 2.91147  Sterimol/B3: 4.99975
  Sterimol/B4: 6.27387  Sterimol/L: 10.3306 
 
 Surface and Volume Properties
  Accessible surface: 449.846  Positive charged surface: 200.446  Negative charged surface: 249.4  Volume: 227.5
  Hydrophobic surface: 286.578  Hydrophilic surface: 163.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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
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Ions/Tautomers related molecules: no related molecules available.