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IFLAB-ZINC05250500

 MMsINC code: MMs02082144
Type: Neutral
Formula: C14H14N6O2
SMILES:   O1c2cc(ccc2OC1)CNc1ncnc2n(nnc12)CC
InChI:   InChI=1/C14H14N6O2/c1-2-20-14-12(18-19-20)13(16-7-17-14)15-6-9-3-4-10-11(5-9)22-8-21-10/h3-5,7H,2,6,8H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=60.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.306 g/mol  logS: -2.87596  SlogP: 2.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554561  Sterimol/B1: 3.06853  Sterimol/B2: 3.45158  Sterimol/B3: 4.09891
  Sterimol/B4: 5.79978  Sterimol/L: 17.7364 
 
 Surface and Volume Properties
  Accessible surface: 538.855  Positive charged surface: 375.329  Negative charged surface: 163.526  Volume: 268.75
  Hydrophobic surface: 329.245  Hydrophilic surface: 209.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.