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PUBCHEM-ZINC05852360

 MMsINC code: MMs03417543
Type: Neutral
Formula: C12H14N4O6
SMILES:   O1CCN(CC1)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(=O)NC
InChI:   InChI=1/C12H14N4O6/c1-13-12(17)8-6-9(15(18)19)11(10(7-8)16(20)21)14-2-4-22-5-3-14/h6-7H,2-5H2,1H3,(H,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.266 g/mol  logS: -3.33036  SlogP: 0.6992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736129  Sterimol/B1: 3.48291  Sterimol/B2: 3.63679  Sterimol/B3: 4.26894
  Sterimol/B4: 6.26965  Sterimol/L: 14.0725 
 
 Surface and Volume Properties
  Accessible surface: 483.006  Positive charged surface: 298.936  Negative charged surface: 184.069  Volume: 254.125
  Hydrophobic surface: 286.364  Hydrophilic surface: 196.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.