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NCID-ZINC01702197

 MMsINC code: MMs02331575
Type: Neutral
Formula: C7H8N2O4
SMILES:   O=C1NC(=O)NC=C1CC(OC)=O
InChI:   InChI=1/C7H8N2O4/c1-13-5(10)2-4-3-8-7(12)9-6(4)11/h3H,2H2,1H3,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-13.2337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -0.71273  SlogP: -0.7272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105818  Sterimol/B1: 2.23924  Sterimol/B2: 3.76296  Sterimol/B3: 3.83157
  Sterimol/B4: 4.04656  Sterimol/L: 12.4932 
 
 Surface and Volume Properties
  Accessible surface: 362.755  Positive charged surface: 240.95  Negative charged surface: 121.806  Volume: 154
  Hydrophobic surface: 169.584  Hydrophilic surface: 193.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.