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PUBCHEM-ZINC00481289

 MMsINC code: MMs02690072
Type: Neutral
Formula: C12H10FN3O
SMILES:   Fc1cc(Nc2ncccc2C(=O)N)ccc1
InChI:   InChI=1/C12H10FN3O/c13-8-3-1-4-9(7-8)16-12-10(11(14)17)5-2-6-15-12/h1-7H,(H2,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=54.3752 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: 0.0283507  Sterimol/B1: 2.097  Sterimol/B2: 3.08991  Sterimol/B3: 3.17391
  Sterimol/B4: 6.02731  Sterimol/L: 12.5651 
 
 Surface and Volume Properties
  Accessible surface: 422.833  Positive charged surface: 248.961  Negative charged surface: 173.872  Volume: 208.125
  Hydrophobic surface: 309.901  Hydrophilic surface: 112.932
 
 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.