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KEYORGANICS-ZINC03111121

 MMsINC code: MMs02112532
Type: Neutral
Formula: C13H14F2N4O
SMILES:   Fc1cc(F)ccc1-n1nc(nc1C)C(=O)NC(C)C
InChI:   InChI=1/C13H14F2N4O/c1-7(2)16-13(20)12-17-8(3)19(18-12)11-5-4-9(14)6-10(11)15/h4-7H,1-3H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.278 g/mol  logS: -2.91587  SlogP: 1.99212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542258  Sterimol/B1: 2.20555  Sterimol/B2: 2.98469  Sterimol/B3: 3.81553
  Sterimol/B4: 6.52329  Sterimol/L: 16.2125 
 
 Surface and Volume Properties
  Accessible surface: 506.135  Positive charged surface: 282.253  Negative charged surface: 223.882  Volume: 250
  Hydrophobic surface: 385.854  Hydrophilic surface: 120.281
 
 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.