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NCID-ZINC01678487

 MMsINC code: MMs02313240
Type: Neutral
Formula: C6H6N2O4
SMILES:   O=C1NC(=O)NC=C1CC(O)=O
InChI:   InChI=1/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)

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Potential Energy
Epot(MMFF94)=-22.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -0.3004  SlogP: -0.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107531  Sterimol/B1: 2.44254  Sterimol/B2: 2.781  Sterimol/B3: 3.46207
  Sterimol/B4: 5.17034  Sterimol/L: 11.0063 
 
 Surface and Volume Properties
  Accessible surface: 317.849  Positive charged surface: 182.988  Negative charged surface: 134.86  Volume: 133.5
  Hydrophobic surface: 76.5918  Hydrophilic surface: 241.2572
 
 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


MMs02313241
NCID-ZINC01678487