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PUBCHEM-ZINC04772350

 MMsINC code: MMs03168770
Type: Neutral
Formula: C12H10N8
SMILES:   [nH]1ccnc1N=Nc1ccc(N=Nc2[nH]ccn2)cc1
InChI:   InChI=1/C12H10N8/c1-2-10(18-20-12-15-7-8-16-12)4-3-9(1)17-19-11-13-5-6-14-11/h1-8H,(H,13,14)(H,15,16)/b19-17+,20-18+

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Potential Energy
Epot(MMFF94)=53.0964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.268 g/mol  logS: -3.5824  SlogP: 3.9636  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.43965e-07  Sterimol/B1: 2.09714  Sterimol/B2: 2.09963  Sterimol/B3: 2.42093
  Sterimol/B4: 5.66958  Sterimol/L: 18.4286 
 
 Surface and Volume Properties
  Accessible surface: 521.81  Positive charged surface: 335.913  Negative charged surface: 185.898  Volume: 239.25
  Hydrophobic surface: 344.326  Hydrophilic surface: 177.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.