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PUBCHEM-ZINC05422028

 MMsINC code: MMs03264569
Type: Neutral
Formula: C12H16N4O6
SMILES:   OCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCCC
InChI:   InChI=1/C12H16N4O6/c1-2-5-13-12(18)10(7-17)14-9-4-3-8(15(19)20)6-11(9)16(21)22/h3-4,6,10,14,17H,2,5,7H2,1H3,(H,13,18)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.282 g/mol  logS: -3.26081  SlogP: 0.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670271  Sterimol/B1: 2.42608  Sterimol/B2: 4.1554  Sterimol/B3: 4.96799
  Sterimol/B4: 5.49258  Sterimol/L: 17.5465 
 
 Surface and Volume Properties
  Accessible surface: 536.121  Positive charged surface: 287.574  Negative charged surface: 248.548  Volume: 266.875
  Hydrophobic surface: 272.968  Hydrophilic surface: 263.153
 
 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.