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TIMTEC-ZINC01069169

 MMsINC code: MMs03946866
Type: Neutral
Formula: C5H7N2O+
SMILES:   O=Cc1[n+](cc[nH]1)C
InChI:   InChI=1/C5H6N2O/c1-7-3-2-6-5(7)4-8/h2-4H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.124 g/mol  logS: 0.30335  SlogP: 0.0109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0406121  Sterimol/B1: 2.10017  Sterimol/B2: 2.51295  Sterimol/B3: 3.01886
  Sterimol/B4: 5.6745  Sterimol/L: 8.15084 
 
 Surface and Volume Properties
  Accessible surface: 278.23  Positive charged surface: 240.7  Negative charged surface: 37.53  Volume: 109.125
  Hydrophobic surface: 106.464  Hydrophilic surface: 171.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.