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PUBCHEM-ZINC00185021

 MMsINC code: MMs02637499
Type: Neutral
Formula: C10H9BrN2
SMILES:   Brc1c([nH]nc1C)-c1ccccc1
InChI:   InChI=1/C10H9BrN2/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.1 g/mol  logS: -3.61988  SlogP: 3.14762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043328  Sterimol/B1: 2.94411  Sterimol/B2: 2.97277  Sterimol/B3: 3.9207
  Sterimol/B4: 3.95897  Sterimol/L: 12.4846 
 
 Surface and Volume Properties
  Accessible surface: 393.786  Positive charged surface: 189.014  Negative charged surface: 204.772  Volume: 191.75
  Hydrophobic surface: 333.792  Hydrophilic surface: 59.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.