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ASINEX-ZINC00268833

 MMsINC code: MMs00103972
Type: Ionized
Formula: C11H7N2O4-
SMILES:   O=C([O-])c1n(ccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H8N2O4/c14-11(15)10-5-2-6-12(10)8-3-1-4-9(7-8)13(16)17/h1-7H,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.187 g/mol  logS: -2.71897  SlogP: 0.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306797  Sterimol/B1: 2.097  Sterimol/B2: 2.52323  Sterimol/B3: 3.7657
  Sterimol/B4: 6.17983  Sterimol/L: 12.5903 
 
 Surface and Volume Properties
  Accessible surface: 405.565  Positive charged surface: 135.149  Negative charged surface: 270.415  Volume: 196
  Hydrophobic surface: 221.602  Hydrophilic surface: 183.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00103971
ASINEX-ZINC00268833