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ASINEX-ZINC00114332

 MMsINC code: MMs00076998
Type: Neutral
Formula: C9H5Br2NO2
SMILES:   Brc1cc(Br)cc2c1N=C(OC2=O)C
InChI:   InChI=1/C9H5Br2NO2/c1-4-12-8-6(9(13)14-4)2-5(10)3-7(8)11/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.952 g/mol  logS: -4.9354  SlogP: 3.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159444  Sterimol/B1: 2.25399  Sterimol/B2: 2.50602  Sterimol/B3: 5.02781
  Sterimol/B4: 5.18941  Sterimol/L: 12.4214 
 
 Surface and Volume Properties
  Accessible surface: 411.831  Positive charged surface: 133.91  Negative charged surface: 277.92  Volume: 202
  Hydrophobic surface: 337.798  Hydrophilic surface: 74.033
 
 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.