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NCID-ZINC04758403

 MMsINC code: MMs02400698
Type: Neutral
Formula: C16H11FN2
SMILES:   Fc1ccccc1\C=C/c1c2c(nnc1)cccc2
InChI:   InChI=1/C16H11FN2/c17-15-7-3-1-5-12(15)9-10-13-11-18-19-16-8-4-2-6-14(13)16/h1-11H/b10-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.276 g/mol  logS: -4.5085  SlogP: 3.9393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858795  Sterimol/B1: 2.097  Sterimol/B2: 2.4827  Sterimol/B3: 4.68572
  Sterimol/B4: 5.89326  Sterimol/L: 13.6427 
 
 Surface and Volume Properties
  Accessible surface: 441.881  Positive charged surface: 220.858  Negative charged surface: 217.955  Volume: 239
  Hydrophobic surface: 397.306  Hydrophilic surface: 44.575
 
 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.