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PUBCHEM-ZINC01435963

 MMsINC code: MMs02805350
Type: Neutral
Formula: C8H8N2O
SMILES:   OCc1cc2c([nH]nc2)cc1
InChI:   InChI=1/C8H8N2O/c11-5-6-1-2-8-7(3-6)4-9-10-8/h1-4,11H,5H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.165 g/mol  logS: -1.43862  SlogP: 1.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360745  Sterimol/B1: 2.20581  Sterimol/B2: 2.7811  Sterimol/B3: 2.91705
  Sterimol/B4: 5.5148  Sterimol/L: 10.7183 
 
 Surface and Volume Properties
  Accessible surface: 328.928  Positive charged surface: 216.507  Negative charged surface: 106.61  Volume: 143
  Hydrophobic surface: 205.259  Hydrophilic surface: 123.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.