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CHEMBLOCK-ZINC04576354

 MMsINC code: MMs00558045
Type: Neutral
Formula: C22H14FN7
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1\C=C(\C#N)/c1nn(c(N)c1C#N)-c1ccccc1
InChI:   InChI=1/C22H14FN7/c23-17-8-6-14(7-9-17)20-16(13-27-28-20)10-15(11-24)21-19(12-25)22(26)30(29-21)18-4-2-1-3-5-18/h1-10,13H,26H2,(H,27,28)/b15-10+

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Potential Energy
Epot(MMFF94)=142.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.401 g/mol  logS: -5.83522  SlogP: 3.91957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420514  Sterimol/B1: 2.89982  Sterimol/B2: 3.47794  Sterimol/B3: 3.97108
  Sterimol/B4: 9.86048  Sterimol/L: 15.2992 
 
 Surface and Volume Properties
  Accessible surface: 646.458  Positive charged surface: 316.002  Negative charged surface: 330.456  Volume: 360.875
  Hydrophobic surface: 404.887  Hydrophilic surface: 241.571
 
 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.