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PUBCHEM-ZINC06403453

 MMsINC code: MMs03708052
Type: Neutral
Formula: C6H12N2O2-2
SMILES:   O(C(=O)C([NH-])CC[NH-])CC
InChI:   InChI=1/C6H12N2O2/c1-2-10-6(9)5(8)3-4-7/h5,7-8H,2-4H2,1H3/q-2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.04081  SlogP: -0.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676349  Sterimol/B1: 2.60376  Sterimol/B2: 2.89092  Sterimol/B3: 2.99689
  Sterimol/B4: 5.00576  Sterimol/L: 12.165 
 
 Surface and Volume Properties
  Accessible surface: 360.046  Positive charged surface: 241.701  Negative charged surface: 118.345  Volume: 146.75
  Hydrophobic surface: 198.013  Hydrophilic surface: 162.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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.