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PUBCHEM-ZINC01062477

 MMsINC code: MMs02762764
Type: Neutral
Formula: C16H9FN2
SMILES:   Fc1cc(ccc1)/C(=C\c1ccc(cc1)C#N)/C#N
InChI:   InChI=1/C16H9FN2/c17-16-3-1-2-14(9-16)15(11-19)8-12-4-6-13(10-18)7-5-12/h1-9H/b15-8+

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Potential Energy
Epot(MMFF94)=74.7894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.26 g/mol  logS: -4.66503  SlogP: 3.76157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795354  Sterimol/B1: 2.52243  Sterimol/B2: 4.03443  Sterimol/B3: 4.47797
  Sterimol/B4: 4.95984  Sterimol/L: 16.2607 
 
 Surface and Volume Properties
  Accessible surface: 476.056  Positive charged surface: 222.766  Negative charged surface: 253.29  Volume: 241.125
  Hydrophobic surface: 340.951  Hydrophilic surface: 135.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.