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COMGENEX-ZINC06774542

 MMsINC code: MMs01206592
Type: Tautomer
Formula: C13H14N2O3
SMILES:   O(C)c1ccc(-n2ncc(C(O)=O)c2CC)cc1
InChI:   InChI=1/C13H14N2O3/c1-3-12-11(13(16)17)8-14-15(12)9-4-6-10(18-2)7-5-9/h4-8H,3H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.07373  SlogP: 2.14147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783011  Sterimol/B1: 1.97349  Sterimol/B2: 2.55125  Sterimol/B3: 4.39918
  Sterimol/B4: 6.02197  Sterimol/L: 15.3627 
 
 Surface and Volume Properties
  Accessible surface: 465.153  Positive charged surface: 317.508  Negative charged surface: 147.645  Volume: 233
  Hydrophobic surface: 327.853  Hydrophilic surface: 137.3
 
 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:


MMs01206591
COMGENEX-ZINC06774542