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MAYBRIDGE-ZINC05177690

 MMsINC code: MMs02175439
Type: Neutral
Formula: C9H10N2O
SMILES:   OCc1n(nc2c1cccc2)C
InChI:   InChI=1/C9H10N2O/c1-11-9(6-12)7-4-2-3-5-8(7)10-11/h2-5,12H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.192 g/mol  logS: -1.48555  SlogP: 1.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417992  Sterimol/B1: 2.39898  Sterimol/B2: 2.51135  Sterimol/B3: 2.86089
  Sterimol/B4: 5.50034  Sterimol/L: 10.5344 
 
 Surface and Volume Properties
  Accessible surface: 357.921  Positive charged surface: 236.107  Negative charged surface: 116.249  Volume: 160.625
  Hydrophobic surface: 263.08  Hydrophilic surface: 94.841
 
 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.