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NCID-ZINC01661289

 MMsINC code: MMs02298422
Type: Neutral
Formula: C8H4BrNO2
SMILES:   Brc1cc2NC(=O)C(=O)c2cc1
InChI:   InChI=1/C8H4BrNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=44.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.029 g/mol  logS: -3.13111  SlogP: 1.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.41927e-07  Sterimol/B1: 2.16497  Sterimol/B2: 2.16702  Sterimol/B3: 3.19225
  Sterimol/B4: 4.71254  Sterimol/L: 11.4203 
 
 Surface and Volume Properties
  Accessible surface: 347.384  Positive charged surface: 129.718  Negative charged surface: 217.666  Volume: 158.5
  Hydrophobic surface: 212.765  Hydrophilic surface: 134.619
 
 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.