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PUBCHEM-ZINC06060855

 MMsINC code: MMs03518223
Type: Neutral
Formula: C16H13FN6O
SMILES:   Fc1ccc(N=Nc2c(n(nc2N)C(=O)c2ccccc2)N)cc1
InChI:   InChI=1/C16H13FN6O/c17-11-6-8-12(9-7-11)20-21-13-14(18)22-23(15(13)19)16(24)10-4-2-1-3-5-10/h1-9H,19H2,(H2,18,22)/b21-20+

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Potential Energy
Epot(MMFF94)=114.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.319 g/mol  logS: -4.1222  SlogP: 3.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000456024  Sterimol/B1: 2.13862  Sterimol/B2: 2.29165  Sterimol/B3: 3.28746
  Sterimol/B4: 5.65445  Sterimol/L: 18.5365 
 
 Surface and Volume Properties
  Accessible surface: 559.494  Positive charged surface: 292.304  Negative charged surface: 267.19  Volume: 287.25
  Hydrophobic surface: 411.485  Hydrophilic surface: 148.009
 
 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.