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ASINEX-ZINC00295027

 MMsINC code: MMs00111780
Type: Neutral
Formula: C7H4N2O4
SMILES:   O1c2cc([N+](=O)[O-])ccc2NC1=O
InChI:   InChI=1/C7H4N2O4/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.119 g/mol  logS: -2.95259  SlogP: 1.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.37476e-07  Sterimol/B1: 2.09709  Sterimol/B2: 2.09804  Sterimol/B3: 2.84515
  Sterimol/B4: 4.85406  Sterimol/L: 11.4819 
 
 Surface and Volume Properties
  Accessible surface: 326.71  Positive charged surface: 140.982  Negative charged surface: 185.728  Volume: 140
  Hydrophobic surface: 134.419  Hydrophilic surface: 192.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.