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CHEMDIV-ZINC06767438

 MMsINC code: MMs01017065
Type: Neutral
Formula: C16H16F2N4O
SMILES:   Fc1cc(F)ccc1NC(=O)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C16H16F2N4O/c17-12-2-3-14(13(18)10-12)21-15(23)11-4-8-22(9-5-11)16-19-6-1-7-20-16/h1-3,6-7,10-11H,4-5,8-9H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=75.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.327 g/mol  logS: -3.71214  SlogP: 2.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446684  Sterimol/B1: 3.15499  Sterimol/B2: 3.17541  Sterimol/B3: 3.34966
  Sterimol/B4: 4.02044  Sterimol/L: 18.5482 
 
 Surface and Volume Properties
  Accessible surface: 541.238  Positive charged surface: 366.918  Negative charged surface: 174.321  Volume: 283.75
  Hydrophobic surface: 479.325  Hydrophilic surface: 61.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.