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IFLAB-ZINC00252931

 MMsINC code: MMs01978025
Type: Neutral
Formula: C12H11BrN2O2
SMILES:   Brc1ccc(NC(=O)c2ocnc2C)cc1C
InChI:   InChI=1/C12H11BrN2O2/c1-7-5-9(3-4-10(7)13)15-12(16)11-8(2)14-6-17-11/h3-6H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=56.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.136 g/mol  logS: -3.88657  SlogP: 3.30624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302526  Sterimol/B1: 2.25047  Sterimol/B2: 3.21237  Sterimol/B3: 3.24843
  Sterimol/B4: 5.51988  Sterimol/L: 14.0639 
 
 Surface and Volume Properties
  Accessible surface: 467.129  Positive charged surface: 259.452  Negative charged surface: 207.677  Volume: 237.375
  Hydrophobic surface: 363.885  Hydrophilic surface: 103.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.