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ENAMINE-ZINC00340724

 MMsINC code: MMs01228544
Type: Neutral
Formula: C10H10N2O
SMILES:   OCc1cn(nc1)-c1ccccc1
InChI:   InChI=1/C10H10N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-7,13H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -1.30981  SlogP: 1.631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179242  Sterimol/B1: 2.35249  Sterimol/B2: 2.78314  Sterimol/B3: 3.54207
  Sterimol/B4: 4.25845  Sterimol/L: 12.8469 
 
 Surface and Volume Properties
  Accessible surface: 381.599  Positive charged surface: 229.372  Negative charged surface: 152.228  Volume: 174
  Hydrophobic surface: 288.903  Hydrophilic surface: 92.696
 
 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.