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CHEMDIV-ZINC02167228

 MMsINC code: MMs00871223
Type: Neutral
Formula: C8H3Br2NO2
SMILES:   Brc1cc(Br)cc2c1NC(=O)C2=O
InChI:   InChI=1/C8H3Br2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=43.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.925 g/mol  logS: -4.2215  SlogP: 2.3464  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.92606e-07  Sterimol/B1: 2.1658  Sterimol/B2: 2.1676  Sterimol/B3: 2.81828
  Sterimol/B4: 6.82992  Sterimol/L: 11.4746 
 
 Surface and Volume Properties
  Accessible surface: 380.668  Positive charged surface: 98.4038  Negative charged surface: 282.264  Volume: 186
  Hydrophobic surface: 254.463  Hydrophilic surface: 126.205
 
 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.