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ASINEX-ZINC00800322

 MMsINC code: MMs00169746
Type: Neutral
Formula: C11H12N4O3
SMILES:   O(CC(=O)Nn1cnnc1)c1ccccc1OC
InChI:   InChI=1/C11H12N4O3/c1-17-9-4-2-3-5-10(9)18-6-11(16)14-15-7-12-13-8-15/h2-5,7-8H,6H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=71.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -2.05698  SlogP: 0.4358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00761607  Sterimol/B1: 2.37418  Sterimol/B2: 2.37709  Sterimol/B3: 2.54374
  Sterimol/B4: 7.44672  Sterimol/L: 14.9233 
 
 Surface and Volume Properties
  Accessible surface: 474.396  Positive charged surface: 323.778  Negative charged surface: 150.618  Volume: 223.875
  Hydrophobic surface: 354.832  Hydrophilic surface: 119.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.