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ALFAAESAR-ZINC02517158

 MMsINC code: MMs00023383
Type: Neutral
Formula: C6H6N2O3
SMILES:   O=C1NC(=O)NC=C1C(=O)C
InChI:   InChI=1/C6H6N2O3/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.12454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -0.76135  SlogP: -0.7013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0202192  Sterimol/B1: 2.0997  Sterimol/B2: 2.51233  Sterimol/B3: 3.38738
  Sterimol/B4: 4.1441  Sterimol/L: 10.4041 
 
 Surface and Volume Properties
  Accessible surface: 305.976  Positive charged surface: 168.464  Negative charged surface: 137.513  Volume: 126
  Hydrophobic surface: 117.963  Hydrophilic surface: 188.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.