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PUBCHEM-ZINC04517254

 MMsINC code: MMs03127371
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7002 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: 0.0337395  Sterimol/B1: 2.61777  Sterimol/B2: 3.04393  Sterimol/B3: 3.36981
  Sterimol/B4: 6.78087  Sterimol/L: 16.5066 
 
 Surface and Volume Properties
  Accessible surface: 514.413  Positive charged surface: 256.127  Negative charged surface: 258.286  Volume: 248.875
  Hydrophobic surface: 202.599  Hydrophilic surface: 311.814
 
 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.