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PUBCHEM-ZINC05410735

 MMsINC code: MMs03260302
Type: Ionized
Formula: C6H9N2O3-
SMILES:   OCC(NCCC#N)C(=O)[O-]
InChI:   InChI=1/C6H10N2O3/c7-2-1-3-8-5(4-9)6(10)11/h5,8-9H,1,3-4H2,(H,10,11)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: 0.32948  SlogP: -2.39952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137882  Sterimol/B1: 2.79542  Sterimol/B2: 3.08743  Sterimol/B3: 3.3167
  Sterimol/B4: 4.06626  Sterimol/L: 11.679 
 
 Surface and Volume Properties
  Accessible surface: 347.395  Positive charged surface: 214.497  Negative charged surface: 132.899  Volume: 144
  Hydrophobic surface: 125.65  Hydrophilic surface: 221.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03260301
PUBCHEM-ZINC05410735