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PUBCHEM-ZINC06119016

 MMsINC code: MMs03547999
Type: Neutral
Formula: C7H9N3O4
SMILES:   O=C1NC(=O)N(C=C1)CCC(ON)=O
InChI:   InChI=1/C7H9N3O4/c8-14-6(12)2-4-10-3-1-5(11)9-7(10)13/h1,3H,2,4,8H2,(H,9,11,13)

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Potential Energy
Epot(MMFF94)=18.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -0.68307  SlogP: -1.1411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060807  Sterimol/B1: 2.40454  Sterimol/B2: 2.42711  Sterimol/B3: 3.20746
  Sterimol/B4: 5.18556  Sterimol/L: 13.4776 
 
 Surface and Volume Properties
  Accessible surface: 375.633  Positive charged surface: 220.784  Negative charged surface: 154.849  Volume: 164.875
  Hydrophobic surface: 146.656  Hydrophilic surface: 228.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.