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APOLLO-ZINC01686091

 MMsINC code: MMs00049792
Type: Neutral
Formula: C5H4N2O3
SMILES:   O=C1NC(=O)NC(=C1)C=O
InChI:   InChI=1/C5H4N2O3/c8-2-3-1-4(9)7-5(10)6-3/h1-2H,(H2,6,7,9,10)

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Potential Energy
Epot(MMFF94)=-21.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.098 g/mol  logS: -0.7444  SlogP: -1.0914  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.93479e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09798  Sterimol/B3: 2.72926
  Sterimol/B4: 5.19533  Sterimol/L: 8.86421 
 
 Surface and Volume Properties
  Accessible surface: 274.987  Positive charged surface: 150.863  Negative charged surface: 124.123  Volume: 111.75
  Hydrophobic surface: 59.84  Hydrophilic surface: 215.147
 
 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.