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NCID-ZINC01768150

 MMsINC code: MMs02370461
Type: Neutral
Formula: C7H8N2O3
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)C
InChI:   InChI=1/C7H8N2O3/c1-4(10)2-5-3-6(11)9-7(12)8-5/h3H,2H2,1H3,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-12.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.152 g/mol  logS: -0.93248  SlogP: -0.3112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0824873  Sterimol/B1: 2.92436  Sterimol/B2: 3.31581  Sterimol/B3: 3.94103
  Sterimol/B4: 3.9825  Sterimol/L: 10.6651 
 
 Surface and Volume Properties
  Accessible surface: 341.73  Positive charged surface: 197.433  Negative charged surface: 144.297  Volume: 146.25
  Hydrophobic surface: 153.641  Hydrophilic surface: 188.089
 
 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.