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KEYORGANICS-ZINC00167900

 MMsINC code: MMs02092847
Type: Neutral
Formula: C10H10N2O
SMILES:   Oc1n(nc(c1)-c1ccccc1)C
InChI:   InChI=1/C10H10N2O/c1-12-10(13)7-9(11-12)8-5-3-2-4-6-8/h2-7,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -2.05942  SlogP: 2.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108016  Sterimol/B1: 2.21451  Sterimol/B2: 2.50972  Sterimol/B3: 2.6096
  Sterimol/B4: 4.96046  Sterimol/L: 12.4632 
 
 Surface and Volume Properties
  Accessible surface: 380.005  Positive charged surface: 233.324  Negative charged surface: 146.68  Volume: 174.125
  Hydrophobic surface: 310.575  Hydrophilic surface: 69.43
 
 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.