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ASINEX-ZINC06679786

 MMsINC code: MMs00443800
Type: Neutral
Formula: C6H6N2O3
SMILES:   O(C)c1ncc(cn1)C(O)=O
InChI:   InChI=1/C6H6N2O3/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=11.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -0.90926  SlogP: 0.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133513  Sterimol/B1: 2.37439  Sterimol/B2: 2.37473  Sterimol/B3: 3.05515
  Sterimol/B4: 4.16391  Sterimol/L: 11.5623 
 
 Surface and Volume Properties
  Accessible surface: 324.256  Positive charged surface: 247.663  Negative charged surface: 76.5933  Volume: 131.375
  Hydrophobic surface: 180.085  Hydrophilic surface: 144.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00443801
ASINEX-ZINC06679786