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PUBCHEM-ZINC00330936

 MMsINC code: MMs02656585
Type: Neutral
Formula: C6H8N2O
SMILES:   [O-][n+]1cnc(cc1C)C
InChI:   InChI=1/C6H8N2O/c1-5-3-6(2)8(9)4-7-5/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.143 g/mol  logS: -1.24781  SlogP: 0.33184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435823  Sterimol/B1: 2.51208  Sterimol/B2: 2.51392  Sterimol/B3: 3.02211
  Sterimol/B4: 4.92676  Sterimol/L: 9.4395 
 
 Surface and Volume Properties
  Accessible surface: 301.513  Positive charged surface: 185.525  Negative charged surface: 115.988  Volume: 124
  Hydrophobic surface: 225.139  Hydrophilic surface: 76.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.