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CHEMDIV-ZINC02383213

 MMsINC code: MMs00874854
Type: Ionized
Formula: C6H6N3O4-
SMILES:   O=C([O-])Cn1cc([N+](=O)[O-])nc1C
InChI:   InChI=1/C6H7N3O4/c1-4-7-5(9(12)13)2-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.131 g/mol  logS: -1.23318  SlogP: -0.88398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10456  Sterimol/B1: 2.49574  Sterimol/B2: 2.69861  Sterimol/B3: 3.154
  Sterimol/B4: 6.1781  Sterimol/L: 10.6704 
 
 Surface and Volume Properties
  Accessible surface: 343.715  Positive charged surface: 138.123  Negative charged surface: 205.593  Volume: 146.75
  Hydrophobic surface: 131.015  Hydrophilic surface: 212.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00874853
CHEMDIV-ZINC02383213