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PUBCHEM-ZINC01408857

 MMsINC code: MMs02801580
Type: Neutral
Formula: C7H5N7O
SMILES:   O=C(N)C=1N=Nc2n(ncc2C#N)C=1N
InChI:   InChI=1/C7H5N7O/c8-1-3-2-11-14-5(9)4(6(10)15)12-13-7(3)14/h2H,9H2,(H2,10,15)

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Potential Energy
Epot(MMFF94)=58.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.165 g/mol  logS: -1.2577  SlogP: -0.577816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000460117  Sterimol/B1: 2.097  Sterimol/B2: 2.1524  Sterimol/B3: 3.25608
  Sterimol/B4: 5.23468  Sterimol/L: 12.2371 
 
 Surface and Volume Properties
  Accessible surface: 371.204  Positive charged surface: 214.006  Negative charged surface: 157.198  Volume: 164.5
  Hydrophobic surface: 121.946  Hydrophilic surface: 249.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.