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IFLAB-ZINC04368659

 MMsINC code: MMs02048185
Type: Neutral
Formula: C15H17FN4O
SMILES:   Fc1ccc(cc1)/C(=N\NC=1NC(=O)C=C(N=1)CCC)/C
InChI:   InChI=1/C15H17FN4O/c1-3-4-13-9-14(21)18-15(17-13)20-19-10(2)11-5-7-12(16)8-6-11/h5-9H,3-4H2,1-2H3,(H2,17,18,20,21)/b19-10-

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Potential Energy
Epot(MMFF94)=48.4022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.326 g/mol  logS: -4.13925  SlogP: 2.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327676  Sterimol/B1: 2.61347  Sterimol/B2: 3.0649  Sterimol/B3: 3.36025
  Sterimol/B4: 7.4566  Sterimol/L: 16.064 
 
 Surface and Volume Properties
  Accessible surface: 548.728  Positive charged surface: 331.67  Negative charged surface: 217.058  Volume: 273.25
  Hydrophobic surface: 413.688  Hydrophilic surface: 135.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.