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MAYBRIDGE-ZINC00116378

 MMsINC code: MMs02134343
Type: Neutral
Formula: C12H10F2N4O2
SMILES:   Fc1cccc(F)c1C(=O)NC(=O)Nc1n(ncc1)C
InChI:   InChI=1/C12H10F2N4O2/c1-18-9(5-6-15-18)16-12(20)17-11(19)10-7(13)3-2-4-8(10)14/h2-6H,1H3,(H2,16,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.234 g/mol  logS: -2.81467  SlogP: 2.0194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620769  Sterimol/B1: 1.969  Sterimol/B2: 3.87509  Sterimol/B3: 3.88335
  Sterimol/B4: 5.94707  Sterimol/L: 15.296 
 
 Surface and Volume Properties
  Accessible surface: 483.078  Positive charged surface: 276.093  Negative charged surface: 206.985  Volume: 233.625
  Hydrophobic surface: 378.955  Hydrophilic surface: 104.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.