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MAYBRIDGE-ZINC00166441

 MMsINC code: MMs02145192
Type: Neutral
Formula: C13H10FN3O2
SMILES:   Fc1cccc(N\C=C(\C#N)/C(OCC)=O)c1C#N
InChI:   InChI=1/C13H10FN3O2/c1-2-19-13(18)9(6-15)8-17-12-5-3-4-11(14)10(12)7-16/h3-5,8,17H,2H2,1H3/b9-8+

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Potential Energy
Epot(MMFF94)=54.2717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.24 g/mol  logS: -3.22216  SlogP: 2.07987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693369  Sterimol/B1: 2.37582  Sterimol/B2: 2.37711  Sterimol/B3: 4.54717
  Sterimol/B4: 5.2846  Sterimol/L: 15.8471 
 
 Surface and Volume Properties
  Accessible surface: 491.687  Positive charged surface: 249.585  Negative charged surface: 242.102  Volume: 235.75
  Hydrophobic surface: 292.007  Hydrophilic surface: 199.68
 
 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.