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PUBCHEM-ZINC06031270

 MMsINC code: MMs03503818
Type: Neutral
Formula: C6H12N2O2
SMILES:   O1CC(N(N=O)C(C1)C)C
InChI:   InChI=1/C6H12N2O2/c1-5-3-10-4-6(2)8(5)7-9/h5-6H,3-4H2,1-2H3/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: -0.73673  SlogP: 0.777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151852  Sterimol/B1: 2.69999  Sterimol/B2: 3.12219  Sterimol/B3: 3.47913
  Sterimol/B4: 4.46748  Sterimol/L: 9.66555 
 
 Surface and Volume Properties
  Accessible surface: 311.145  Positive charged surface: 220.802  Negative charged surface: 90.3426  Volume: 138.125
  Hydrophobic surface: 261.093  Hydrophilic surface: 50.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.