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NCID-ZINC05479668

 MMsINC code: MMs02465300
Type: Neutral
Formula: C6H7FN2
SMILES:   Fc1cc(N)ccc1N
InChI:   InChI=1/C6H7FN2/c7-5-3-4(8)1-2-6(5)9/h1-3H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.134 g/mol  logS: -1.12162  SlogP: 0.9901  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.1184e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09845  Sterimol/B3: 2.44723
  Sterimol/B4: 5.04321  Sterimol/L: 9.46102 
 
 Surface and Volume Properties
  Accessible surface: 290.062  Positive charged surface: 182.117  Negative charged surface: 107.945  Volume: 115.25
  Hydrophobic surface: 167.456  Hydrophilic surface: 122.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.