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CHEMDIV-ZINC06804853

 MMsINC code: MMs01032048
Type: Neutral
Formula: C17H17FN6O
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)C1=Nn2c(nnc2C)C=C1
InChI:   InChI=1/C17H17FN6O/c1-12-19-20-15-5-6-16(21-24(12)15)22-7-9-23(10-8-22)17(25)13-3-2-4-14(18)11-13/h2-6,11H,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=117.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.362 g/mol  logS: -2.88129  SlogP: 1.37202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443935  Sterimol/B1: 2.14117  Sterimol/B2: 2.87992  Sterimol/B3: 3.41983
  Sterimol/B4: 7.9572  Sterimol/L: 16.0167 
 
 Surface and Volume Properties
  Accessible surface: 568.982  Positive charged surface: 334.032  Negative charged surface: 234.95  Volume: 309.5
  Hydrophobic surface: 455.044  Hydrophilic surface: 113.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.