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NCID-ZINC01706482

 MMsINC code: MMs02334972
Type: Neutral
Formula: C8H15N3O4
SMILES:   O=C(N)CCC([N+](=O)[O-])(CCC(=O)N)C
InChI:   InChI=1/C8H15N3O4/c1-8(11(14)15,4-2-6(9)12)5-3-7(10)13/h2-5H2,1H3,(H2,9,12)(H2,10,13)

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Potential Energy
Epot(MMFF94)=27.4424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.225 g/mol  logS: -1.40296  SlogP: -0.4472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0874005  Sterimol/B1: 2.45128  Sterimol/B2: 2.65943  Sterimol/B3: 4.86354
  Sterimol/B4: 5.25452  Sterimol/L: 14.1002 
 
 Surface and Volume Properties
  Accessible surface: 409.968  Positive charged surface: 249.51  Negative charged surface: 160.458  Volume: 191.25
  Hydrophobic surface: 119.7  Hydrophilic surface: 290.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.