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PUBCHEM-ZINC05293058

 MMsINC code: MMs03234170
Type: Neutral
Formula: C13H15FN4
SMILES:   Fc1ccc(\N=C\c2n[nH]nc2C(C)(C)C)cc1
InChI:   InChI=1/C13H15FN4/c1-13(2,3)12-11(16-18-17-12)8-15-10-6-4-9(14)5-7-10/h4-8H,1-3H3,(H,16,17,18)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.289 g/mol  logS: -2.63252  SlogP: 2.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851779  Sterimol/B1: 2.45057  Sterimol/B2: 2.51504  Sterimol/B3: 4.69263
  Sterimol/B4: 6.59095  Sterimol/L: 13.825 
 
 Surface and Volume Properties
  Accessible surface: 474.682  Positive charged surface: 269.274  Negative charged surface: 205.409  Volume: 238.875
  Hydrophobic surface: 317.658  Hydrophilic surface: 157.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.