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PUBCHEM-ZINC03704520

 MMsINC code: MMs03050626
Type: Neutral
Formula: C10H10N2O2
SMILES:   o1nc(cc1N)-c1ccc(OC)cc1
InChI:   InChI=1/C10H10N2O2/c1-13-8-4-2-7(3-5-8)9-6-10(11)14-12-9/h2-6H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -2.50893  SlogP: 1.9324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00603998  Sterimol/B1: 2.36691  Sterimol/B2: 2.37406  Sterimol/B3: 2.37633
  Sterimol/B4: 4.91607  Sterimol/L: 14.2757 
 
 Surface and Volume Properties
  Accessible surface: 393.716  Positive charged surface: 254.862  Negative charged surface: 138.853  Volume: 181.625
  Hydrophobic surface: 268.061  Hydrophilic surface: 125.655
 
 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.