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CHEMDIV-ZINC05032035

 MMsINC code: MMs00980773
Type: Neutral
Formula: C20H17FN6O3
SMILES:   Fc1ccc(cc1)Cn1nnc2c1N=CN(CC(=O)Nc1ccc(OC)cc1)C2=O
InChI:   InChI=1/C20H17FN6O3/c1-30-16-8-6-15(7-9-16)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)10-13-2-4-14(21)5-3-13/h2-9,12H,10-11H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=106.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.393 g/mol  logS: -4.40592  SlogP: 2.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396116  Sterimol/B1: 2.36309  Sterimol/B2: 3.53293  Sterimol/B3: 4.76094
  Sterimol/B4: 5.70714  Sterimol/L: 21.5852 
 
 Surface and Volume Properties
  Accessible surface: 672.232  Positive charged surface: 396.254  Negative charged surface: 275.977  Volume: 359.5
  Hydrophobic surface: 500.305  Hydrophilic surface: 171.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.