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MAYBRIDGE-ZINC00167145

 MMsINC code: MMs02145384
Type: Neutral
Formula: C11H6FN5
SMILES:   Fc1cccc(-n2ncc(C#N)c2N)c1C#N
InChI:   InChI=1/C11H6FN5/c12-9-2-1-3-10(8(9)5-14)17-11(15)7(4-13)6-16-17/h1-3,6H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.202 g/mol  logS: -2.56777  SlogP: 1.33697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625844  Sterimol/B1: 2.39632  Sterimol/B2: 2.45407  Sterimol/B3: 3.32588
  Sterimol/B4: 6.75074  Sterimol/L: 13.1307 
 
 Surface and Volume Properties
  Accessible surface: 416.581  Positive charged surface: 209.698  Negative charged surface: 206.883  Volume: 199.25
  Hydrophobic surface: 219.654  Hydrophilic surface: 196.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.