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KEYORGANICS-ZINC04025599

 MMsINC code: MMs02117633
Type: Neutral
Formula: C14H15FN6
SMILES:   Fc1ccc(Nc2n[nH]c(\N=C\N(C)C)c2C#N)cc1C
InChI:   InChI=1/C14H15FN6/c1-9-6-10(4-5-12(9)15)18-14-11(7-16)13(19-20-14)17-8-21(2)3/h4-6,8H,1-3H3,(H2,18,19,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.314 g/mol  logS: -2.95729  SlogP: 2.6939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174197  Sterimol/B1: 2.24075  Sterimol/B2: 3.50322  Sterimol/B3: 4.8669
  Sterimol/B4: 5.13795  Sterimol/L: 17.2163 
 
 Surface and Volume Properties
  Accessible surface: 547.418  Positive charged surface: 372.198  Negative charged surface: 175.221  Volume: 270.125
  Hydrophobic surface: 395.713  Hydrophilic surface: 151.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.