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PUBCHEM-ZINC03715889

 MMsINC code: MMs03055226
Type: Neutral
Formula: C11H12N2O2
SMILES:   o1nc(cc1N)-c1cc(OCC)ccc1
InChI:   InChI=1/C11H12N2O2/c1-2-14-9-5-3-4-8(6-9)10-7-11(12)15-13-10/h3-7H,2,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -2.83614  SlogP: 2.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898349  Sterimol/B1: 2.37856  Sterimol/B2: 2.39625  Sterimol/B3: 2.498
  Sterimol/B4: 5.87776  Sterimol/L: 15.1769 
 
 Surface and Volume Properties
  Accessible surface: 426.292  Positive charged surface: 266.403  Negative charged surface: 159.889  Volume: 197.375
  Hydrophobic surface: 280.377  Hydrophilic surface: 145.915
 
 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.