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IFLAB-ZINC05250596

 MMsINC code: MMs02082242
Type: Neutral
Formula: C18H16N6O
SMILES:   O(c1ccccc1Nc1ncnc2n(nnc12)CC)c1ccccc1
InChI:   InChI=1/C18H16N6O/c1-2-24-18-16(22-23-24)17(19-12-20-18)21-14-10-6-7-11-15(14)25-13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=103.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.367 g/mol  logS: -4.75953  SlogP: 4.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417838  Sterimol/B1: 2.69891  Sterimol/B2: 3.3601  Sterimol/B3: 4.38656
  Sterimol/B4: 6.62313  Sterimol/L: 18.3848 
 
 Surface and Volume Properties
  Accessible surface: 587.965  Positive charged surface: 367.879  Negative charged surface: 220.086  Volume: 312
  Hydrophobic surface: 444.796  Hydrophilic surface: 143.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.