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PUBCHEM-ZINC05116192

 MMsINC code: MMs03203961
Type: Neutral
Formula: C5H6N2O
SMILES:   O=C1NC=C(C=N1)C
InChI:   InChI=1/C5H6N2O/c1-4-2-6-5(8)7-3-4/h2-3H,1H3,(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.84538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.116 g/mol  logS: -0.38475  SlogP: 0.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335156  Sterimol/B1: 2.09885  Sterimol/B2: 2.51201  Sterimol/B3: 3.36658
  Sterimol/B4: 3.83046  Sterimol/L: 9.08645 
 
 Surface and Volume Properties
  Accessible surface: 267.638  Positive charged surface: 162.842  Negative charged surface: 104.796  Volume: 104.5
  Hydrophobic surface: 141.607  Hydrophilic surface: 126.031
 
 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.