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PUBCHEM-ZINC04117907

 MMsINC code: MMs03092784
Type: Ionized
Formula: C10H10N3O5-
SMILES:   O=C(NNc1ccc([N+](=O)[O-])cc1)CCC(=O)[O-]
InChI:   InChI=1/C10H11N3O5/c14-9(5-6-10(15)16)12-11-7-1-3-8(4-2-7)13(17)18/h1-4,11H,5-6H2,(H,12,14)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.206 g/mol  logS: -2.09462  SlogP: -0.432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152256  Sterimol/B1: 2.55718  Sterimol/B2: 2.66184  Sterimol/B3: 2.99853
  Sterimol/B4: 5.41506  Sterimol/L: 16.8584 
 
 Surface and Volume Properties
  Accessible surface: 458.211  Positive charged surface: 210.928  Negative charged surface: 247.283  Volume: 211.875
  Hydrophobic surface: 210.023  Hydrophilic surface: 248.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03092783
PUBCHEM-ZINC04117907