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CHEMBLOCK-ZINC02522315

 MMsINC code: MMs00532766
Type: Neutral
Formula: C6H9N2O+
SMILES:   O=C(C[n+]1cc[nH]c1)C
InChI:   InChI=1/C6H8N2O/c1-6(9)4-8-3-2-7-5-8/h2-3,5H,4H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.151 g/mol  logS: -0.19743  SlogP: 0.1576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0995125  Sterimol/B1: 3.00228  Sterimol/B2: 3.15904  Sterimol/B3: 3.56467
  Sterimol/B4: 3.60745  Sterimol/L: 10.0671 
 
 Surface and Volume Properties
  Accessible surface: 312.459  Positive charged surface: 259.486  Negative charged surface: 52.9726  Volume: 126
  Hydrophobic surface: 173.777  Hydrophilic surface: 138.682
 
 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.