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ENAMINE-ZINC05428022

 MMsINC code: MMs01611822
Type: Neutral
Formula: C20H14F2N4O3
SMILES:   FC(F)Oc1ccc(cc1)C(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C20H14F2N4O3/c21-20(22)29-15-8-6-13(7-9-15)17(27)11-25-12-23-18-16(19(25)28)10-24-26(18)14-4-2-1-3-5-14/h1-10,12,20H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.353 g/mol  logS: -4.68041  SlogP: 3.8921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452248  Sterimol/B1: 2.89501  Sterimol/B2: 3.44355  Sterimol/B3: 3.94394
  Sterimol/B4: 6.9092  Sterimol/L: 20.5205 
 
 Surface and Volume Properties
  Accessible surface: 626.763  Positive charged surface: 327.923  Negative charged surface: 298.84  Volume: 339.125
  Hydrophobic surface: 437.154  Hydrophilic surface: 189.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.