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NCID-ZINC04758405

 MMsINC code: MMs02400700
Type: Neutral
Formula: C16H11FN2
SMILES:   Fc1ccc(cc1)\C=C/c1c2c(nnc1)cccc2
InChI:   InChI=1/C16H11FN2/c17-14-9-6-12(7-10-14)5-8-13-11-18-19-16-4-2-1-3-15(13)16/h1-11H/b8-5-

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Potential Energy
Epot(MMFF94)=95.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.276 g/mol  logS: -4.82195  SlogP: 3.9393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926488  Sterimol/B1: 2.31133  Sterimol/B2: 3.83544  Sterimol/B3: 4.5232
  Sterimol/B4: 4.77208  Sterimol/L: 13.5845 
 
 Surface and Volume Properties
  Accessible surface: 442.637  Positive charged surface: 222.17  Negative charged surface: 217.849  Volume: 238.875
  Hydrophobic surface: 398.405  Hydrophilic surface: 44.232
 
 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.