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CHEMDIV-ZINC06823408

 MMsINC code: MMs01044658
Type: Neutral
Formula: C16H19FN4O3
SMILES:   Fc1ccccc1-c1oc(nn1)CN1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C16H19FN4O3/c1-2-23-16(22)21-9-7-20(8-10-21)11-14-18-19-15(24-14)12-5-3-4-6-13(12)17/h3-6H,2,7-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.351 g/mol  logS: -3.96961  SlogP: 2.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560545  Sterimol/B1: 2.14227  Sterimol/B2: 3.66002  Sterimol/B3: 3.87302
  Sterimol/B4: 7.37331  Sterimol/L: 18.7822 
 
 Surface and Volume Properties
  Accessible surface: 597.5  Positive charged surface: 411.909  Negative charged surface: 185.591  Volume: 303
  Hydrophobic surface: 472.596  Hydrophilic surface: 124.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.