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PUBCHEM-ZINC00481292

 MMsINC code: MMs02690075
Type: Neutral
Formula: C12H10FN3O
SMILES:   Fc1ccccc1Nc1ncccc1C(=O)N
InChI:   InChI=1/C12H10FN3O/c13-9-5-1-2-6-10(9)16-12-8(11(14)17)4-3-7-15-12/h1-7H,(H2,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=65.5234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.23 g/mol  logS: -2.60542  SlogP: 2.0632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169204  Sterimol/B1: 2.16905  Sterimol/B2: 2.9142  Sterimol/B3: 3.82869
  Sterimol/B4: 5.28231  Sterimol/L: 12.6102 
 
 Surface and Volume Properties
  Accessible surface: 412.172  Positive charged surface: 247.325  Negative charged surface: 164.847  Volume: 206.125
  Hydrophobic surface: 304.38  Hydrophilic surface: 107.792
 
 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.