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PUBCHEM-ZINC03715886

 MMsINC code: MMs03055225
Type: Neutral
Formula: C11H12N2O2
SMILES:   o1nc(cc1N)-c1ccccc1OCC
InChI:   InChI=1/C11H12N2O2/c1-2-14-10-6-4-3-5-8(10)9-7-11(12)15-13-9/h3-7H,2,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8389 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: 0.0153284  Sterimol/B1: 1.969  Sterimol/B2: 2.37816  Sterimol/B3: 2.37834
  Sterimol/B4: 8.46755  Sterimol/L: 12.0457 
 
 Surface and Volume Properties
  Accessible surface: 416.898  Positive charged surface: 269.808  Negative charged surface: 147.09  Volume: 196.875
  Hydrophobic surface: 286.386  Hydrophilic surface: 130.512
 
 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.