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NCID-ZINC05541898

 MMsINC code: MMs02472240
Type: Neutral
Formula: C16H10F2N2
SMILES:   Fc1ccccc1\C=C/c1c2cc(F)ccc2nnc1
InChI:   InChI=1/C16H10F2N2/c17-13-7-8-16-14(9-13)12(10-19-20-16)6-5-11-3-1-2-4-15(11)18/h1-10H/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.266 g/mol  logS: -4.80348  SlogP: 4.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086601  Sterimol/B1: 2.097  Sterimol/B2: 2.5314  Sterimol/B3: 4.69368
  Sterimol/B4: 5.88157  Sterimol/L: 13.6446 
 
 Surface and Volume Properties
  Accessible surface: 446.661  Positive charged surface: 209.476  Negative charged surface: 234.117  Volume: 242.5
  Hydrophobic surface: 402.085  Hydrophilic surface: 44.576
 
 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.