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CHEMBRIDGE-ZINC03878391

 MMsINC code: MMs00755883
Type: Neutral
Formula: C11H14N4O6
SMILES:   OCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N)CC
InChI:   InChI=1/C11H14N4O6/c1-2-6(5-16)13-11(17)8-3-7(14(18)19)4-9(10(8)12)15(20)21/h3-4,6,16H,2,5,12H2,1H3,(H,13,17)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=98.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.255 g/mol  logS: -3.15879  SlogP: 0.5859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119247  Sterimol/B1: 2.27478  Sterimol/B2: 4.42644  Sterimol/B3: 5.56791
  Sterimol/B4: 6.12953  Sterimol/L: 13.7894 
 
 Surface and Volume Properties
  Accessible surface: 490.504  Positive charged surface: 260.637  Negative charged surface: 229.867  Volume: 244.875
  Hydrophobic surface: 206.006  Hydrophilic surface: 284.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.