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PUBCHEM-ZINC04880060

 MMsINC code: MMs03181505
Type: Neutral
Formula: C13H15N7O2
SMILES:   O(C(=O)c1ccc(N=Nc2c(nc(nc2N)N)N)cc1)CC
InChI:   InChI=1/C13H15N7O2/c1-2-22-12(21)7-3-5-8(6-4-7)19-20-9-10(14)17-13(16)18-11(9)15/h3-6H,2H2,1H3,(H6,14,15,16,17,18)/b20-19+

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Potential Energy
Epot(MMFF94)=36.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.31 g/mol  logS: -3.27638  SlogP: 1.8153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245407  Sterimol/B1: 2.51747  Sterimol/B2: 3.16047  Sterimol/B3: 3.63601
  Sterimol/B4: 5.65537  Sterimol/L: 18.919 
 
 Surface and Volume Properties
  Accessible surface: 564.518  Positive charged surface: 385.839  Negative charged surface: 178.679  Volume: 273.25
  Hydrophobic surface: 261.614  Hydrophilic surface: 302.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.