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PUBCHEM-ZINC02047520

 MMsINC code: MMs02865429
Type: Ionized
Formula: C6H11N2O2-
SMILES:   O=C([O-])CC/C(/N)=C(\N)/C
InChI:   InChI=1/C6H12N2O2/c1-4(7)5(8)2-3-6(9)10/h2-3,7-8H2,1H3,(H,9,10)/p-1/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.166 g/mol  logS: 0.36233  SlogP: -1.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120889  Sterimol/B1: 1.969  Sterimol/B2: 2.79427  Sterimol/B3: 3.0583
  Sterimol/B4: 5.66104  Sterimol/L: 10.6836 
 
 Surface and Volume Properties
  Accessible surface: 330.905  Positive charged surface: 202.282  Negative charged surface: 128.624  Volume: 139.875
  Hydrophobic surface: 130.122  Hydrophilic surface: 200.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02865428
PUBCHEM-ZINC02047520