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CHEMBRIDGE-ZINC00290797

 MMsINC code: MMs00602078
Type: Neutral
Formula: C12H9BrN2O3
SMILES:   Brc1oc(cc1)C(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C12H9BrN2O3/c13-10-7-6-9(18-10)12(17)15-14-11(16)8-4-2-1-3-5-8/h1-7H,(H,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=56.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.119 g/mol  logS: -4.73662  SlogP: 2.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.12374e-07  Sterimol/B1: 2.16475  Sterimol/B2: 2.16725  Sterimol/B3: 3.49243
  Sterimol/B4: 5.08753  Sterimol/L: 16.3711 
 
 Surface and Volume Properties
  Accessible surface: 491.44  Positive charged surface: 197.486  Negative charged surface: 293.954  Volume: 238.25
  Hydrophobic surface: 383.808  Hydrophilic surface: 107.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.