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NCID-ZINC05341107

 MMsINC code: MMs02453467
Type: Neutral
Formula: C6H14N2O5
SMILES:   OC(C(O)C(O)C(O)CO)C1NN1
InChI:   InChI=1/C6H14N2O5/c9-1-2(10)3(11)4(12)5(13)6-7-8-6/h2-13H,1H2/t2-,3-,4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.187 g/mol  logS: 2.10993  SlogP: -4.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884813  Sterimol/B1: 2.793  Sterimol/B2: 3.07946  Sterimol/B3: 3.161
  Sterimol/B4: 3.87491  Sterimol/L: 12.8172 
 
 Surface and Volume Properties
  Accessible surface: 371.469  Positive charged surface: 261.83  Negative charged surface: 109.639  Volume: 167
  Hydrophobic surface: 108.824  Hydrophilic surface: 262.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.