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PUBCHEM-ZINC05888730

 MMsINC code: MMs03430535
Type: Neutral
Formula: C15H12FN5
SMILES:   Fc1ccccc1N=Nc1c([nH]nc1N)-c1ccccc1
InChI:   InChI=1/C15H12FN5/c16-11-8-4-5-9-12(11)18-20-14-13(19-21-15(14)17)10-6-2-1-3-7-10/h1-9H,(H3,17,19,21)/b20-18+

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Potential Energy
Epot(MMFF94)=58.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.294 g/mol  logS: -4.43602  SlogP: 4.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329793  Sterimol/B1: 2.44544  Sterimol/B2: 2.92141  Sterimol/B3: 2.97981
  Sterimol/B4: 8.33349  Sterimol/L: 14.1771 
 
 Surface and Volume Properties
  Accessible surface: 504.754  Positive charged surface: 275.297  Negative charged surface: 229.457  Volume: 260.375
  Hydrophobic surface: 384.374  Hydrophilic surface: 120.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.