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CHEMSTAR-ZINC03163287

 MMsINC code: MMs01085141
Type: Neutral
Formula: C9H7BrN2O
SMILES:   Brc1cc2nc([nH]c2cc1)C(=O)C
InChI:   InChI=1/C9H7BrN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-4H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.072 g/mol  logS: -3.03906  SlogP: 2.528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102139  Sterimol/B1: 2.37495  Sterimol/B2: 2.37516  Sterimol/B3: 3.52635
  Sterimol/B4: 4.58525  Sterimol/L: 12.8773 
 
 Surface and Volume Properties
  Accessible surface: 391.06  Positive charged surface: 172.816  Negative charged surface: 218.244  Volume: 180.75
  Hydrophobic surface: 307.614  Hydrophilic surface: 83.446
 
 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.