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NCID-ZINC01604699

 MMsINC code: MMs02257115
Type: Neutral
Formula: C6H12N2O4
SMILES:   O=[N+]([O-])CC(C(C[N+](=O)[O-])C)C
InChI:   InChI=1/C6H12N2O4/c1-5(3-7(9)10)6(2)4-8(11)12/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: -1.91904  SlogP: 0.812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17097  Sterimol/B1: 2.37486  Sterimol/B2: 2.98088  Sterimol/B3: 3.55023
  Sterimol/B4: 4.87194  Sterimol/L: 11.0884 
 
 Surface and Volume Properties
  Accessible surface: 352.889  Positive charged surface: 158.682  Negative charged surface: 194.207  Volume: 154.875
  Hydrophobic surface: 154.444  Hydrophilic surface: 198.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.