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APOLLO-ZINC00158891

 MMsINC code: MMs00045183
Type: Neutral
Formula: C10H10N2O
SMILES:   OCc1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C10H10N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-6,8,13H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -1.47799  SlogP: 1.631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195595  Sterimol/B1: 2.13296  Sterimol/B2: 2.56555  Sterimol/B3: 3.00254
  Sterimol/B4: 4.83518  Sterimol/L: 12.978 
 
 Surface and Volume Properties
  Accessible surface: 370.89  Positive charged surface: 240.572  Negative charged surface: 130.318  Volume: 173.5
  Hydrophobic surface: 269.652  Hydrophilic surface: 101.238
 
 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.