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NCID-ZINC05410907

 MMsINC code: MMs02460075
Type: Neutral
Formula: C8H9N5O3
SMILES:   O=C(Nc1ncnc(NC(=O)C)c1N=O)C
InChI:   InChI=1/C8H9N5O3/c1-4(14)11-7-6(13-16)8(10-3-9-7)12-5(2)15/h3H,1-2H3,(H2,9,10,11,12,14,15)

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Potential Energy
Epot(MMFF94)=44.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.192 g/mol  logS: -1.7861  SlogP: 0.7913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112873  Sterimol/B1: 2.39499  Sterimol/B2: 2.41303  Sterimol/B3: 3.91166
  Sterimol/B4: 5.05149  Sterimol/L: 14.4535 
 
 Surface and Volume Properties
  Accessible surface: 414.201  Positive charged surface: 253.31  Negative charged surface: 160.89  Volume: 187.25
  Hydrophobic surface: 245.266  Hydrophilic surface: 168.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.