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AURORAFEINCHEMIE-ZINC06665731

 MMsINC code: MMs00478029
Type: Neutral
Formula: C13H14N2O3
SMILES:   O=C1NC(C)=C(CN1)C(OCc1ccccc1)=O
InChI:   InChI=1/C13H14N2O3/c1-9-11(7-14-13(17)15-9)12(16)18-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,14,15,17)

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Potential Energy
Epot(MMFF94)=23.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.51756  SlogP: 1.583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731297  Sterimol/B1: 1.97615  Sterimol/B2: 3.65642  Sterimol/B3: 3.70398
  Sterimol/B4: 6.56985  Sterimol/L: 14.5772 
 
 Surface and Volume Properties
  Accessible surface: 472.549  Positive charged surface: 299.221  Negative charged surface: 173.327  Volume: 231.375
  Hydrophobic surface: 331.127  Hydrophilic surface: 141.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.