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ALFAAESAR-ZINC01841206

 MMsINC code: MMs00022191
Type: Neutral
Formula: C7H4N2O6
SMILES:   Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C=O
InChI:   InChI=1/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.117 g/mol  logS: -2.6095  SlogP: 1.0211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00843573  Sterimol/B1: 2.12138  Sterimol/B2: 2.16868  Sterimol/B3: 4.14358
  Sterimol/B4: 6.47815  Sterimol/L: 9.89279 
 
 Surface and Volume Properties
  Accessible surface: 351.704  Positive charged surface: 128.985  Negative charged surface: 222.719  Volume: 154.125
  Hydrophobic surface: 96.1485  Hydrophilic surface: 255.5555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.