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ENAMINE-ZINC06315826

 MMsINC code: MMs01661413
Type: Neutral
Formula: C20H14F2N4O2
SMILES:   FC(F)Oc1ccc(cc1)\C=C\C=1NC(=O)c2c(n(nc2)-c2ccccc2)N=1
InChI:   InChI=1/C20H14F2N4O2/c21-20(22)28-15-9-6-13(7-10-15)8-11-17-24-18-16(19(27)25-17)12-23-26(18)14-4-2-1-3-5-14/h1-12,20H,(H,24,25,27)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.354 g/mol  logS: -5.06459  SlogP: 4.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133922  Sterimol/B1: 2.56258  Sterimol/B2: 2.77564  Sterimol/B3: 2.79706
  Sterimol/B4: 10.1871  Sterimol/L: 17.4336 
 
 Surface and Volume Properties
  Accessible surface: 617.732  Positive charged surface: 303.928  Negative charged surface: 313.805  Volume: 333.25
  Hydrophobic surface: 430.102  Hydrophilic surface: 187.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.