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ENAMINE-ZINC05632002

 MMsINC code: MMs01628977
Type: Neutral
Formula: C16H11FN4O2
SMILES:   Fc1cc(ccc1)\C=C\C(Oc1ccc(-n2nnnc2)cc1)=O
InChI:   InChI=1/C16H11FN4O2/c17-13-3-1-2-12(10-13)4-9-16(22)23-15-7-5-14(6-8-15)21-11-18-19-20-21/h1-11H/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.288 g/mol  logS: -3.96819  SlogP: 2.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032005  Sterimol/B1: 2.42824  Sterimol/B2: 2.67748  Sterimol/B3: 4.17257
  Sterimol/B4: 4.68895  Sterimol/L: 19.1169 
 
 Surface and Volume Properties
  Accessible surface: 548.716  Positive charged surface: 232.482  Negative charged surface: 282.249  Volume: 276
  Hydrophobic surface: 462.837  Hydrophilic surface: 85.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.