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PUBCHEM-ZINC05893819

 MMsINC code: MMs03432886
Type: Neutral
Formula: C7H7FN2
SMILES:   Fc1ccc(cc1)\C=N\N
InChI:   InChI=1/C7H7FN2/c8-7-3-1-6(2-4-7)5-10-9/h1-5H,9H2/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.145 g/mol  logS: -1.86666  SlogP: 1.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3474e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09841  Sterimol/B3: 2.50207
  Sterimol/B4: 5.1189  Sterimol/L: 11.233 
 
 Surface and Volume Properties
  Accessible surface: 315.93  Positive charged surface: 182.734  Negative charged surface: 133.195  Volume: 130.875
  Hydrophobic surface: 211.606  Hydrophilic surface: 104.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.