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PUBCHEM-ZINC05502620

 MMsINC code: MMs03289630
Type: Neutral
Formula: C5H9N7O
SMILES:   O=C(N)c1[nH]cnc1N=NN(N)C
InChI:   InChI=1/C5H9N7O/c1-12(7)11-10-5-3(4(6)13)8-2-9-5/h2H,7H2,1H3,(H2,6,13)(H,8,9)/b11-10+

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Potential Energy
Epot(MMFF94)=13.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.175 g/mol  logS: -0.45156  SlogP: -0.6872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103942  Sterimol/B1: 2.35722  Sterimol/B2: 2.39196  Sterimol/B3: 4.30541
  Sterimol/B4: 4.40604  Sterimol/L: 12.0381 
 
 Surface and Volume Properties
  Accessible surface: 380.4  Positive charged surface: 284.782  Negative charged surface: 95.6188  Volume: 157.875
  Hydrophobic surface: 166.282  Hydrophilic surface: 214.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.