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PUBCHEM-ZINC01408858

 MMsINC code: MMs02801581
Type: Neutral
Formula: C8H7N7O
SMILES:   O=C(NC)C=1N=Nc2n(ncc2C#N)C=1N
InChI:   InChI=1/C8H7N7O/c1-11-8(16)5-6(10)15-7(14-13-5)4(2-9)3-12-15/h3H,10H2,1H3,(H,11,16)

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Potential Energy
Epot(MMFF94)=59.3268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.192 g/mol  logS: -1.15171  SlogP: -0.317116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00743628  Sterimol/B1: 2.32651  Sterimol/B2: 2.41766  Sterimol/B3: 4.04191
  Sterimol/B4: 4.90222  Sterimol/L: 13.2892 
 
 Surface and Volume Properties
  Accessible surface: 404.366  Positive charged surface: 264.227  Negative charged surface: 140.139  Volume: 183.375
  Hydrophobic surface: 209.903  Hydrophilic surface: 194.463
 
 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.