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CHEMBRIDGE-ZINC04858117

 MMsINC code: MMs00804228
Type: Neutral
Formula: C13H9FN4
SMILES:   Fc1ccc(-n2nc(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C13H9FN4/c14-11-6-8-12(9-7-11)18-16-13(15-17-18)10-4-2-1-3-5-10/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.241 g/mol  logS: -4.03397  SlogP: 2.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.91155e-07  Sterimol/B1: 2.09713  Sterimol/B2: 2.10394  Sterimol/B3: 3.47254
  Sterimol/B4: 4.46969  Sterimol/L: 15.4164 
 
 Surface and Volume Properties
  Accessible surface: 451.244  Positive charged surface: 196.619  Negative charged surface: 254.625  Volume: 217
  Hydrophobic surface: 391.999  Hydrophilic surface: 59.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.