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CHEMDIV-ZINC02383213

 MMsINC code: MMs00874853
Type: Neutral
Formula: C6H7N3O4
SMILES:   OC(=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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.139 g/mol  logS: -0.97273  SlogP: 0.45072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110774  Sterimol/B1: 2.37919  Sterimol/B2: 2.91068  Sterimol/B3: 3.27681
  Sterimol/B4: 5.87892  Sterimol/L: 11.3902 
 
 Surface and Volume Properties
  Accessible surface: 355.415  Positive charged surface: 174.295  Negative charged surface: 181.12  Volume: 150.625
  Hydrophobic surface: 133.798  Hydrophilic surface: 221.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00874854
CHEMDIV-ZINC02383213