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PUBCHEM-ZINC05819585

 MMsINC code: MMs03398687
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=C(CCC)CN(N=O)C
InChI:   InChI=1/C6H12N2O2/c1-3-4-6(9)5-8(2)7-10/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: -0.84653  SlogP: 0.9688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0971858  Sterimol/B1: 3.04569  Sterimol/B2: 3.0696  Sterimol/B3: 3.47159
  Sterimol/B4: 3.55035  Sterimol/L: 11.7243 
 
 Surface and Volume Properties
  Accessible surface: 346.886  Positive charged surface: 236.182  Negative charged surface: 110.704  Volume: 145.375
  Hydrophobic surface: 299.929  Hydrophilic surface: 46.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.