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CHEMDIV-ZINC04880480

 MMsINC code: MMs00960130
Type: Neutral
Formula: C21H17FN4O2
SMILES:   Fc1ccc(cc1)-c1onc(c1)C(=O)Nc1cn(nc1)Cc1ccccc1C
InChI:   InChI=1/C21H17FN4O2/c1-14-4-2-3-5-16(14)12-26-13-18(11-23-26)24-21(27)19-10-20(28-25-19)15-6-8-17(22)9-7-15/h2-11,13H,12H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=106.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.391 g/mol  logS: -5.41617  SlogP: 4.55262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374364  Sterimol/B1: 2.38824  Sterimol/B2: 2.39866  Sterimol/B3: 5.50697
  Sterimol/B4: 5.62229  Sterimol/L: 20.9208 
 
 Surface and Volume Properties
  Accessible surface: 639.939  Positive charged surface: 354.511  Negative charged surface: 285.429  Volume: 347.125
  Hydrophobic surface: 535.801  Hydrophilic surface: 104.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.