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APOLLO-ZINC02039980

MMsINC code: MMs00050161

Type: Neutral
Formula: C4H4N2O2
SMILES:   OC(=O)c1[nH]cnc1
InChI:   InChI=1/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)

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Potential Energy
Epot(MMFF94)=-5.11213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.088 g/mol  logS: -0.11142  SlogP: 0.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.08854e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09902  Sterimol/B3: 2.52081
  Sterimol/B4: 4.4336  Sterimol/L: 8.87819 
 
 Surface and Volume Properties
  Accessible surface: 261.212  Positive charged surface: 181.842  Negative charged surface: 79.3706  Volume: 94.75
  Hydrophobic surface: 106.936  Hydrophilic surface: 154.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00050162
APOLLO-ZINC02039980