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PUBCHEM-ZINC05424633

 MMsINC code: MMs03266095
Type: Neutral
Formula: C7H9N7O
SMILES:   O=C(N)c1[nH]cnc1N=NN(CC#N)C
InChI:   InChI=1/C7H9N7O/c1-14(3-2-8)13-12-7-5(6(9)15)10-4-11-7/h4H,3H2,1H3,(H2,9,15)(H,10,11)/b13-12+

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Potential Energy
Epot(MMFF94)=19.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.197 g/mol  logS: -0.92458  SlogP: -0.037316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375822  Sterimol/B1: 2.26991  Sterimol/B2: 2.30457  Sterimol/B3: 4.14345
  Sterimol/B4: 6.40549  Sterimol/L: 12.6557 
 
 Surface and Volume Properties
  Accessible surface: 421.363  Positive charged surface: 298.427  Negative charged surface: 122.936  Volume: 185.875
  Hydrophobic surface: 174.592  Hydrophilic surface: 246.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.