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PUBCHEM-ZINC06132678

 MMsINC code: MMs03553039
Type: Neutral
Formula: C8H9FN4
SMILES:   Fc1ccc(cc1)\C=N/N=C(N)N
InChI:   InChI=1/C8H9FN4/c9-7-3-1-6(2-4-7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.186 g/mol  logS: -2.2132  SlogP: 0.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00188226  Sterimol/B1: 2.097  Sterimol/B2: 2.33519  Sterimol/B3: 3.47591
  Sterimol/B4: 4.90424  Sterimol/L: 11.9658 
 
 Surface and Volume Properties
  Accessible surface: 372.832  Positive charged surface: 234.432  Negative charged surface: 138.401  Volume: 163.375
  Hydrophobic surface: 200.323  Hydrophilic surface: 172.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.