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PUBCHEM-ZINC03704605

 MMsINC code: MMs03050664
Type: Neutral
Formula: C11H11BrN2O2
SMILES:   Brc1cc(ccc1OCC)-c1noc(N)c1
InChI:   InChI=1/C11H11BrN2O2/c1-2-15-10-4-3-7(5-8(10)12)9-6-11(13)16-14-9/h3-6H,2,13H2,1H3

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Potential Energy
Epot(MMFF94)=56.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.125 g/mol  logS: -3.92653  SlogP: 3.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0080987  Sterimol/B1: 2.37607  Sterimol/B2: 2.37736  Sterimol/B3: 3.8061
  Sterimol/B4: 5.31458  Sterimol/L: 15.5321 
 
 Surface and Volume Properties
  Accessible surface: 459.693  Positive charged surface: 241.95  Negative charged surface: 217.743  Volume: 223.875
  Hydrophobic surface: 322.132  Hydrophilic surface: 137.561
 
 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.