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PUBCHEM-ZINC05933046

 MMsINC code: MMs03450988
Type: Neutral
Formula: C12H16N4O6
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCCCN
InChI:   InChI=1/C12H16N4O6/c13-6-2-1-3-10(12(17)18)14-9-5-4-8(15(19)20)7-11(9)16(21)22/h4-5,7,10,14H,1-3,6,13H2,(H,17,18)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.282 g/mol  logS: -3.05431  SlogP: 1.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130056  Sterimol/B1: 2.64594  Sterimol/B2: 4.58131  Sterimol/B3: 5.90649
  Sterimol/B4: 6.22414  Sterimol/L: 15.7023 
 
 Surface and Volume Properties
  Accessible surface: 533.941  Positive charged surface: 279.695  Negative charged surface: 254.245  Volume: 265.75
  Hydrophobic surface: 227.265  Hydrophilic surface: 306.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.