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CHEMBLOCK-ZINC00052778

 MMsINC code: MMs00489935
Type: Neutral
Formula: C8H11FN2O2
SMILES:   FC1=CN(CC(C)C)C(=O)NC1=O
InChI:   InChI=1/C8H11FN2O2/c1-5(2)3-11-4-6(9)7(12)10-8(11)13/h4-5H,3H2,1-2H3,(H,10,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.52375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.186 g/mol  logS: -1.42705  SlogP: 1.114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116295  Sterimol/B1: 2.35022  Sterimol/B2: 2.37158  Sterimol/B3: 3.91065
  Sterimol/B4: 5.03151  Sterimol/L: 11.375 
 
 Surface and Volume Properties
  Accessible surface: 353.256  Positive charged surface: 209.218  Negative charged surface: 144.037  Volume: 165.75
  Hydrophobic surface: 207.435  Hydrophilic surface: 145.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.