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PUBCHEM-ZINC00853320

 MMsINC code: MMs02739573
Type: Neutral
Formula: C12H9FN4O2
SMILES:   Fc1cc(ccc1)C(=O)NNC(=O)c1nccnc1
InChI:   InChI=1/C12H9FN4O2/c13-9-3-1-2-8(6-9)11(18)16-17-12(19)10-7-14-4-5-15-10/h1-7H,(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=85.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.228 g/mol  logS: -1.51502  SlogP: 0.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25379e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09906  Sterimol/B3: 2.89303
  Sterimol/B4: 5.11936  Sterimol/L: 16.4515 
 
 Surface and Volume Properties
  Accessible surface: 457.65  Positive charged surface: 272.69  Negative charged surface: 184.96  Volume: 222.375
  Hydrophobic surface: 331.004  Hydrophilic surface: 126.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.