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APOLLO-ZINC00158675

 MMsINC code: MMs00045035
Type: Neutral
Formula: C6H3BrN2O
SMILES:   Brc1cc2nonc2cc1
InChI:   InChI=1/C6H3BrN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.007 g/mol  logS: -2.92992  SlogP: 1.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.78055e-07  Sterimol/B1: 2.16482  Sterimol/B2: 2.16718  Sterimol/B3: 3.11396
  Sterimol/B4: 4.8055  Sterimol/L: 10.0354 
 
 Surface and Volume Properties
  Accessible surface: 305.973  Positive charged surface: 103.031  Negative charged surface: 202.942  Volume: 133.875
  Hydrophobic surface: 203.982  Hydrophilic surface: 101.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.