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ASINEX-ZINC00504089

 MMsINC code: MMs00137534
Type: Neutral
Formula: C14H14N2O3
SMILES:   O(C)c1nc(nc(C)c1CC(O)=O)-c1ccccc1
InChI:   InChI=1/C14H14N2O3/c1-9-11(8-12(17)18)14(19-2)16-13(15-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -3.6793  SlogP: 2.08769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047284  Sterimol/B1: 2.24789  Sterimol/B2: 2.52739  Sterimol/B3: 3.98221
  Sterimol/B4: 8.43447  Sterimol/L: 14.713 
 
 Surface and Volume Properties
  Accessible surface: 486.514  Positive charged surface: 315.396  Negative charged surface: 165.526  Volume: 244.625
  Hydrophobic surface: 373.633  Hydrophilic surface: 112.881
 
 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


MMs00137535
ASINEX-ZINC00504089