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ASINEX-ZINC00182934

 MMsINC code: MMs00086860
Type: Neutral
Formula: C8H8N2O4
SMILES:   O=C1NC(=O)NC(C)=C1\C=C\C(O)=O
InChI:   InChI=1/C8H8N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H,1H3,(H,11,12)(H2,9,10,13,14)/b3-2+

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Potential Energy
Epot(MMFF94)=8.06487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -1.23046  SlogP: -0.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117411  Sterimol/B1: 1.969  Sterimol/B2: 2.09032  Sterimol/B3: 2.51015
  Sterimol/B4: 6.47466  Sterimol/L: 12.4013 
 
 Surface and Volume Properties
  Accessible surface: 363.154  Positive charged surface: 194.434  Negative charged surface: 168.719  Volume: 164
  Hydrophobic surface: 119.101  Hydrophilic surface: 244.053
 
 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


MMs00086861
ASINEX-ZINC00182934