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PUBCHEM-ZINC00333054

 MMsINC code: MMs02657057
Type: Neutral
Formula: C6H6N2O3
SMILES:   O(C)c1nc(cnc1)C(O)=O
InChI:   InChI=1/C6H6N2O3/c1-11-5-3-7-2-4(8-5)6(9)10/h2-3H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: 0.64744  SlogP: 0.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204227  Sterimol/B1: 2.37487  Sterimol/B2: 2.37523  Sterimol/B3: 3.03209
  Sterimol/B4: 5.37016  Sterimol/L: 10.3488 
 
 Surface and Volume Properties
  Accessible surface: 320.044  Positive charged surface: 243.037  Negative charged surface: 77.0078  Volume: 131.875
  Hydrophobic surface: 174.562  Hydrophilic surface: 145.482
 
 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


MMs02657058
PUBCHEM-ZINC00333054