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PUBCHEM-ZINC04517251

 MMsINC code: MMs03127370
Type: Neutral
Formula: C11H14N4O6
SMILES:   OC(=O)C(N)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N4O6/c12-8(11(16)17)2-1-5-13-9-4-3-7(14(18)19)6-10(9)15(20)21/h3-4,6,8,13H,1-2,5,12H2,(H,16,17)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.255 g/mol  logS: -2.85254  SlogP: 1.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308953  Sterimol/B1: 2.61128  Sterimol/B2: 3.01201  Sterimol/B3: 3.09018
  Sterimol/B4: 6.65563  Sterimol/L: 16.5074 
 
 Surface and Volume Properties
  Accessible surface: 508.125  Positive charged surface: 245.686  Negative charged surface: 262.439  Volume: 250.5
  Hydrophobic surface: 197.693  Hydrophilic surface: 310.432
 
 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.