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ENAMINE-ZINC05696244

 MMsINC code: MMs01635014
Type: Neutral
Formula: C18H14F2N4O2
SMILES:   Fc1cccc(F)c1\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H14F2N4O2/c1-26-12-7-5-11(6-8-12)16-9-17(23-22-16)18(25)24-21-10-13-14(19)3-2-4-15(13)20/h2-10H,1H3,(H,22,23)(H,24,25)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.332 g/mol  logS: -5.16263  SlogP: 3.1274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00118756  Sterimol/B1: 2.37424  Sterimol/B2: 2.37615  Sterimol/B3: 3.09156
  Sterimol/B4: 5.47709  Sterimol/L: 21.8945 
 
 Surface and Volume Properties
  Accessible surface: 612.674  Positive charged surface: 357.01  Negative charged surface: 255.665  Volume: 313.5
  Hydrophobic surface: 460.441  Hydrophilic surface: 152.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.