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MAYBRIDGE-ZINC00090783

 MMsINC code: MMs02130243
Type: Neutral
Formula: C12H6N2O5
SMILES:   O1C(=Nc2c(cccc2)C1=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H6N2O5/c15-12-7-3-1-2-4-8(7)13-11(19-12)9-5-6-10(18-9)14(16)17/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.189 g/mol  logS: -5.36822  SlogP: 2.4365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0036773  Sterimol/B1: 2.33394  Sterimol/B2: 2.36342  Sterimol/B3: 4.18006
  Sterimol/B4: 5.00409  Sterimol/L: 14.9296 
 
 Surface and Volume Properties
  Accessible surface: 443.779  Positive charged surface: 189.371  Negative charged surface: 254.408  Volume: 209.125
  Hydrophobic surface: 256.723  Hydrophilic surface: 187.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.