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MDPI-ZINC03852676

 MMsINC code: MMs02184042
Type: Neutral
Formula: C11H9N9
SMILES:   n1cnc2n(ncc2c1N)-c1ncnc2n(ncc12)C
InChI:   InChI=1/C11H9N9/c1-19-9-7(3-17-19)11(16-5-14-9)20-10-6(2-18-20)8(12)13-4-15-10/h2-5H,1H3,(H2,12,13,15)

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Potential Energy
Epot(MMFF94)=64.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.256 g/mol  logS: -3.24032  SlogP: 0.4336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00421984  Sterimol/B1: 2.09724  Sterimol/B2: 2.51291  Sterimol/B3: 3.87542
  Sterimol/B4: 5.29495  Sterimol/L: 14.8614 
 
 Surface and Volume Properties
  Accessible surface: 456.661  Positive charged surface: 373.758  Negative charged surface: 70.9347  Volume: 229.25
  Hydrophobic surface: 246.914  Hydrophilic surface: 209.747
 
 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.