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NCID-ZINC01668810

 MMsINC code: MMs02304885
Type: Neutral
Formula: C7H9N3O4
SMILES:   O=C1NC(=O)NC=C1NC(OCC)=O
InChI:   InChI=1/C7H9N3O4/c1-2-14-7(13)9-4-3-8-6(12)10-5(4)11/h3H,2H2,1H3,(H,9,13)(H2,8,10,11,12)

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Potential Energy
Epot(MMFF94)=5.57916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -1.0552  SlogP: -0.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379796  Sterimol/B1: 2.56501  Sterimol/B2: 3.07472  Sterimol/B3: 3.71682
  Sterimol/B4: 3.72511  Sterimol/L: 13.7693 
 
 Surface and Volume Properties
  Accessible surface: 386.627  Positive charged surface: 247.166  Negative charged surface: 139.461  Volume: 166.75
  Hydrophobic surface: 151.468  Hydrophilic surface: 235.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.