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APOLLO-ZINC02471275

 MMsINC code: MMs00052248
Type: Neutral
Formula: C8H13FN4
SMILES:   Fc1nc(nc(NCCCC)c1)N
InChI:   InChI=1/C8H13FN4/c1-2-3-4-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H3,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-36.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.218 g/mol  logS: -2.36852  SlogP: 1.4099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216636  Sterimol/B1: 2.37487  Sterimol/B2: 2.37633  Sterimol/B3: 3.24195
  Sterimol/B4: 4.90775  Sterimol/L: 14.1263 
 
 Surface and Volume Properties
  Accessible surface: 404.033  Positive charged surface: 282.767  Negative charged surface: 121.267  Volume: 177.25
  Hydrophobic surface: 216.115  Hydrophilic surface: 187.918
 
 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.