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PUBCHEM-ZINC04517237

 MMsINC code: MMs03127367
Type: Ionized
Formula: C12H14N3O6-
SMILES:   O=C([O-])C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCCC
InChI:   InChI=1/C12H15N3O6/c1-2-3-4-10(12(16)17)13-9-6-5-8(14(18)19)7-11(9)15(20)21/h5-7,10,13H,2-4H2,1H3,(H,16,17)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.259 g/mol  logS: -4.57751  SlogP: 1.2236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144292  Sterimol/B1: 2.5434  Sterimol/B2: 2.78437  Sterimol/B3: 5.60858
  Sterimol/B4: 7.67544  Sterimol/L: 14.2896 
 
 Surface and Volume Properties
  Accessible surface: 503.911  Positive charged surface: 224.574  Negative charged surface: 279.336  Volume: 252.375
  Hydrophobic surface: 244.528  Hydrophilic surface: 259.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03127366
PUBCHEM-ZINC04517237