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COMGENEX-ZINC06773873

 MMsINC code: MMs01205841
Type: Tautomer
Formula: C13H14N2O3
SMILES:   O(C)c1ccc(-n2nc(C)c(C(O)=O)c2C)cc1
InChI:   InChI=1/C13H14N2O3/c1-8-12(13(16)17)9(2)15(14-8)10-4-6-11(18-3)7-5-10/h4-7H,1-3H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.18535  SlogP: 2.19594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477223  Sterimol/B1: 2.24789  Sterimol/B2: 2.49253  Sterimol/B3: 3.66188
  Sterimol/B4: 6.50672  Sterimol/L: 14.994 
 
 Surface and Volume Properties
  Accessible surface: 476.416  Positive charged surface: 290  Negative charged surface: 186.416  Volume: 235
  Hydrophobic surface: 359.497  Hydrophilic surface: 116.919
 
 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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Parent related molecule:


MMs01205840
COMGENEX-ZINC06773873