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PUBCHEM-ZINC01000951

 MMsINC code: MMs02753616
Type: Neutral
Formula: C11H10FN3O
SMILES:   Fc1ccc(NC(=O)c2cn(nc2)C)cc1
InChI:   InChI=1/C11H10FN3O/c1-15-7-8(6-13-15)11(16)14-10-4-2-9(12)3-5-10/h2-7H,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=46.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.219 g/mol  logS: -1.9799  SlogP: 2.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166428  Sterimol/B1: 2.51636  Sterimol/B2: 2.73938  Sterimol/B3: 3.50242
  Sterimol/B4: 4.11903  Sterimol/L: 14.9016 
 
 Surface and Volume Properties
  Accessible surface: 426.403  Positive charged surface: 261.823  Negative charged surface: 164.58  Volume: 201.125
  Hydrophobic surface: 347.116  Hydrophilic surface: 79.287
 
 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.