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IFLAB-ZINC03864571

 MMsINC code: MMs02005481
Type: Ionized
Formula: C12H14N3O6-
SMILES:   O=C([O-])CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.259 g/mol  logS: -3.50532  SlogP: 1.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135865  Sterimol/B1: 2.45534  Sterimol/B2: 2.46958  Sterimol/B3: 2.53298
  Sterimol/B4: 6.72131  Sterimol/L: 18.4982 
 
 Surface and Volume Properties
  Accessible surface: 521.692  Positive charged surface: 247.761  Negative charged surface: 273.931  Volume: 254.375
  Hydrophobic surface: 261.559  Hydrophilic surface: 260.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02005480
IFLAB-ZINC03864571