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CHEMDIV-ZINC06768556

 MMsINC code: MMs01017975
Type: Neutral
Formula: C19H20FN5
SMILES:   Fc1ccc(cc1)C=1Nc2n(ncc2C#N)C=1NC1CCC(CC1)C
InChI:   InChI=1/C19H20FN5/c1-12-2-8-16(9-3-12)23-19-17(13-4-6-15(20)7-5-13)24-18-14(10-21)11-22-25(18)19/h4-7,11-12,16,23-24H,2-3,8-9H2,1H3/t12-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.402 g/mol  logS: -4.83148  SlogP: 3.77098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157469  Sterimol/B1: 2.41208  Sterimol/B2: 5.3451  Sterimol/B3: 6.67486
  Sterimol/B4: 7.07186  Sterimol/L: 14.8607 
 
 Surface and Volume Properties
  Accessible surface: 579.521  Positive charged surface: 372.414  Negative charged surface: 207.107  Volume: 325.625
  Hydrophobic surface: 452.993  Hydrophilic surface: 126.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.