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CHEMBLOCK-ZINC04709146

 MMsINC code: MMs00571811
Type: Neutral
Formula: C11H14N2O3
SMILES:   O1C(C)(C(O)(N(C)C1=O)C)c1cccnc1
InChI:   InChI=1/C11H14N2O3/c1-10(8-5-4-6-12-7-8)11(2,15)13(3)9(14)16-10/h4-7,15H,1-3H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -0.90038  SlogP: 1.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274169  Sterimol/B1: 1.969  Sterimol/B2: 3.28892  Sterimol/B3: 4.52435
  Sterimol/B4: 5.76148  Sterimol/L: 11.7456 
 
 Surface and Volume Properties
  Accessible surface: 398.602  Positive charged surface: 280.015  Negative charged surface: 118.587  Volume: 206.375
  Hydrophobic surface: 270.21  Hydrophilic surface: 128.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.