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PUBCHEM-ZINC05974719

 MMsINC code: MMs03470430
Type: Neutral
Formula: C13H14N6O4
SMILES:   O=C1NC(=O)N(N=C1c1ccccc1)COC(CN=[N+]=[N-])CO
InChI:   InChI=1/C13H14N6O4/c14-18-15-6-10(7-20)23-8-19-13(22)16-12(21)11(17-19)9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H,16,21,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.293 g/mol  logS: -2.15215  SlogP: 0.5878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855021  Sterimol/B1: 2.99504  Sterimol/B2: 3.32529  Sterimol/B3: 4.54817
  Sterimol/B4: 7.15103  Sterimol/L: 16.2201 
 
 Surface and Volume Properties
  Accessible surface: 525.173  Positive charged surface: 287.962  Negative charged surface: 237.211  Volume: 273.125
  Hydrophobic surface: 263.133  Hydrophilic surface: 262.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.