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APOLLO-ZINC00163373

 MMsINC code: MMs00047126
Type: Neutral
Formula: C7H3Br2NO
SMILES:   Brc1cc(Br)cc(C#N)c1O
InChI:   InChI=1/C7H3Br2NO/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.915 g/mol  logS: -3.55464  SlogP: 2.78888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124077  Sterimol/B1: 2.30182  Sterimol/B2: 2.34562  Sterimol/B3: 2.57505
  Sterimol/B4: 6.82451  Sterimol/L: 10.3821 
 
 Surface and Volume Properties
  Accessible surface: 365.71  Positive charged surface: 96.7082  Negative charged surface: 269.002  Volume: 170.25
  Hydrophobic surface: 253.022  Hydrophilic surface: 112.688
 
 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.