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ASINEX-ZINC04944075

 MMsINC code: MMs00408657
Type: Ionized
Formula: C11H11N2O4-
SMILES:   o1nc(C(=O)[O-])c(Cc2c(noc2C)C)c1C
InChI:   InChI=1/C11H12N2O4/c1-5-8(6(2)16-12-5)4-9-7(3)17-13-10(9)11(14)15/h4H2,1-3H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.219 g/mol  logS: -1.80345  SlogP: 0.54213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229129  Sterimol/B1: 2.59926  Sterimol/B2: 3.86974  Sterimol/B3: 4.72623
  Sterimol/B4: 5.04517  Sterimol/L: 12.0554 
 
 Surface and Volume Properties
  Accessible surface: 406.807  Positive charged surface: 183.023  Negative charged surface: 223.784  Volume: 210.25
  Hydrophobic surface: 275.101  Hydrophilic surface: 131.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00408656
ASINEX-ZINC04944075