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NCID-ZINC01701740

 MMsINC code: MMs02331215
Type: Neutral
Formula: C6H6N2O3
SMILES:   O=C1NC(=O)N(C=C1)CC=O
InChI:   InChI=1/C6H6N2O3/c9-4-3-8-2-1-5(10)7-6(8)11/h1-2,4H,3H2,(H,7,10,11)

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Potential Energy
Epot(MMFF94)=-3.20614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -0.33961  SlogP: -0.7492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105506  Sterimol/B1: 2.47015  Sterimol/B2: 2.68196  Sterimol/B3: 2.90243
  Sterimol/B4: 5.09069  Sterimol/L: 10.3948 
 
 Surface and Volume Properties
  Accessible surface: 305.311  Positive charged surface: 173.676  Negative charged surface: 131.634  Volume: 129.125
  Hydrophobic surface: 118.339  Hydrophilic surface: 186.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.