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PUBCHEM-ZINC05730957

 MMsINC code: MMs03362963
Type: Neutral
Formula: C8H4Br2N2O2
SMILES:   Brc1cc(Br)cc2c1[nH]c(O)c2N=O
InChI:   InChI=1/C8H4Br2N2O2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12-14/h1-2,11,13H

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Potential Energy
Epot(MMFF94)=42.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.94 g/mol  logS: -4.26181  SlogP: 3.7964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00597084  Sterimol/B1: 2.23183  Sterimol/B2: 2.2682  Sterimol/B3: 2.71533
  Sterimol/B4: 6.80917  Sterimol/L: 11.2517 
 
 Surface and Volume Properties
  Accessible surface: 402.362  Positive charged surface: 93.1261  Negative charged surface: 302.851  Volume: 195.25
  Hydrophobic surface: 328.004  Hydrophilic surface: 74.358
 
 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.