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ASINEX-ZINC00182957

 MMsINC code: MMs00086873
Type: Neutral
Formula: C7H8N2O4
SMILES:   O=C1NC(=O)NC(C)=C1CC(O)=O
InChI:   InChI=1/C7H8N2O4/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)

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Potential Energy
Epot(MMFF94)=-17.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -0.60656  SlogP: -0.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125091  Sterimol/B1: 2.16148  Sterimol/B2: 2.87061  Sterimol/B3: 3.40152
  Sterimol/B4: 6.48216  Sterimol/L: 11.0002 
 
 Surface and Volume Properties
  Accessible surface: 343.989  Positive charged surface: 198.517  Negative charged surface: 145.472  Volume: 150.875
  Hydrophobic surface: 105.671  Hydrophilic surface: 238.318
 
 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


MMs00086874
ASINEX-ZINC00182957