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ENAMINE-ZINC03324015

 MMsINC code: MMs01371938
Type: Neutral
Formula: C19H12F3N5O
SMILES:   FC(F)(F)c1cc(-n2nc(c3c2n(nc3)-c2oc3c(n2)cccc3)C)ccc1
InChI:   InChI=1/C19H12F3N5O/c1-11-14-10-23-27(18-24-15-7-2-3-8-16(15)28-18)17(14)26(25-11)13-6-4-5-12(9-13)19(20,21)22/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.333 g/mol  logS: -6.90557  SlogP: 4.99112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548219  Sterimol/B1: 3.40773  Sterimol/B2: 3.86953  Sterimol/B3: 4.31055
  Sterimol/B4: 8.22584  Sterimol/L: 15.0647 
 
 Surface and Volume Properties
  Accessible surface: 574.085  Positive charged surface: 273.614  Negative charged surface: 294.436  Volume: 318.75
  Hydrophobic surface: 392.322  Hydrophilic surface: 181.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.