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PUBCHEM-ZINC05331248

 MMsINC code: MMs03241662
Type: Neutral
Formula: C8H8N2O
SMILES:   Oc1c2ncn(c2ccc1)C
InChI:   InChI=1/C8H8N2O/c1-10-5-9-8-6(10)3-2-4-7(8)11/h2-5,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2709 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: 0.0228139  Sterimol/B1: 2.05709  Sterimol/B2: 2.49389  Sterimol/B3: 3.67957
  Sterimol/B4: 4.30075  Sterimol/L: 10.077 
 
 Surface and Volume Properties
  Accessible surface: 328.999  Positive charged surface: 232.615  Negative charged surface: 96.3844  Volume: 143.625
  Hydrophobic surface: 252.856  Hydrophilic surface: 76.143
 
 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.