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ACROSORGANICS-ZINC00388411

 MMsINC code: MMs00006994
Type: Neutral
Formula: C6H8N2O2
SMILES:   O=C1NC(=O)NC(C)=C1C
InChI:   InChI=1/C6H8N2O2/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-14.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.73616  SlogP: 0.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054421  Sterimol/B1: 2.51198  Sterimol/B2: 2.5157  Sterimol/B3: 2.94023
  Sterimol/B4: 5.3053  Sterimol/L: 8.73876 
 
 Surface and Volume Properties
  Accessible surface: 298.673  Positive charged surface: 175.36  Negative charged surface: 123.313  Volume: 126.625
  Hydrophobic surface: 147.675  Hydrophilic surface: 150.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.