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ENAMINE-ZINC04864486

 MMsINC code: MMs01559051
Type: Neutral
Formula: C12H10F2N4O
SMILES:   Fc1cc(ccc1F)\C=N\NC=1NC(=CC(=O)N=1)C
InChI:   InChI=1/C12H10F2N4O/c1-7-4-11(19)17-12(16-7)18-15-6-8-2-3-9(13)10(14)5-8/h2-6H,1H3,(H2,16,17,18,19)/b15-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.235 g/mol  logS: -3.41108  SlogP: 1.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00331925  Sterimol/B1: 2.37464  Sterimol/B2: 2.37547  Sterimol/B3: 3.2052
  Sterimol/B4: 5.53824  Sterimol/L: 16.0009 
 
 Surface and Volume Properties
  Accessible surface: 475.576  Positive charged surface: 250.022  Negative charged surface: 225.554  Volume: 229
  Hydrophobic surface: 335.567  Hydrophilic surface: 140.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.