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ASINEX-ZINC04953877

 MMsINC code: MMs00412428
Type: Neutral
Formula: C6H6N2O4
SMILES:   O=C1N(C)C(=O)NC(=C1)C(O)=O
InChI:   InChI=1/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)

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Potential Energy
Epot(MMFF94)=-16.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -0.6017  SlogP: -0.8635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152004  Sterimol/B1: 2.09839  Sterimol/B2: 2.51309  Sterimol/B3: 3.80251
  Sterimol/B4: 4.10909  Sterimol/L: 10.6606 
 
 Surface and Volume Properties
  Accessible surface: 325.424  Positive charged surface: 200.45  Negative charged surface: 124.973  Volume: 136.375
  Hydrophobic surface: 117.263  Hydrophilic surface: 208.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00412429
ASINEX-ZINC04953877