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AURORAFEINCHEMIE-ZINC06666981

 MMsINC code: MMs00479408
Type: Neutral
Formula: C11H10N2O2
SMILES:   O(C(=O)/C(=C/Nc1ccccc1)/C#N)C
InChI:   InChI=1/C11H10N2O2/c1-15-11(14)9(7-12)8-13-10-5-3-2-4-6-10/h2-6,8,13H,1H3/b9-8-

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Potential Energy
Epot(MMFF94)=51.0205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -2.24904  SlogP: 1.67898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00785963  Sterimol/B1: 2.33183  Sterimol/B2: 2.46196  Sterimol/B3: 2.80035
  Sterimol/B4: 6.62538  Sterimol/L: 14.1316 
 
 Surface and Volume Properties
  Accessible surface: 426.048  Positive charged surface: 247.924  Negative charged surface: 178.124  Volume: 196.125
  Hydrophobic surface: 310.606  Hydrophilic surface: 115.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.