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PUBCHEM-ZINC00330578

 MMsINC code: MMs02656511
Type: Neutral
Formula: C6H8N2O2
SMILES:   O=C1N(C)C(=O)NC=C1C
InChI:   InChI=1/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.32401  SlogP: 0.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420803  Sterimol/B1: 2.3747  Sterimol/B2: 2.37551  Sterimol/B3: 2.95975
  Sterimol/B4: 4.99713  Sterimol/L: 9.58735 
 
 Surface and Volume Properties
  Accessible surface: 303.925  Positive charged surface: 199.873  Negative charged surface: 104.052  Volume: 129.75
  Hydrophobic surface: 197.435  Hydrophilic surface: 106.49
 
 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.