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PUBCHEM-ZINC05331245

 MMsINC code: MMs03241658
Type: Neutral
Formula: C8H8N2O
SMILES:   Oc1c2n(cnc2ccc1)C
InChI:   InChI=1/C8H8N2O/c1-10-5-9-6-3-2-4-7(11)8(6)10/h2-5,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.165 g/mol  logS: -1.33664  SlogP: 1.6381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258388  Sterimol/B1: 2.12347  Sterimol/B2: 2.49805  Sterimol/B3: 3.53625
  Sterimol/B4: 4.63584  Sterimol/L: 10.1382 
 
 Surface and Volume Properties
  Accessible surface: 324.802  Positive charged surface: 229.49  Negative charged surface: 95.3122  Volume: 142.875
  Hydrophobic surface: 257.906  Hydrophilic surface: 66.896
 
 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.