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NCID-ZINC01711165

 MMsINC code: MMs02338266
Type: Neutral
Formula: C11H14N2O3
SMILES:   O(C(=O)\N=C(\NOCc1ccccc1)/C)C
InChI:   InChI=1/C11H14N2O3/c1-9(12-11(14)15-2)13-16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=56.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -2.35183  SlogP: 2.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120586  Sterimol/B1: 3.44415  Sterimol/B2: 3.55321  Sterimol/B3: 3.63748
  Sterimol/B4: 5.1565  Sterimol/L: 13.2481 
 
 Surface and Volume Properties
  Accessible surface: 433.458  Positive charged surface: 287.59  Negative charged surface: 145.867  Volume: 215.75
  Hydrophobic surface: 338.664  Hydrophilic surface: 94.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.