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NCID-ZINC01562018

 MMsINC code: MMs02224086
Type: Neutral
Formula: C7H6N2O4
SMILES:   O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1)C
InChI:   InChI=1/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -3.43926  SlogP: 1.81142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021421  Sterimol/B1: 2.10292  Sterimol/B2: 2.51216  Sterimol/B3: 5.34338
  Sterimol/B4: 5.34509  Sterimol/L: 9.31914 
 
 Surface and Volume Properties
  Accessible surface: 343.419  Positive charged surface: 116.606  Negative charged surface: 226.812  Volume: 148.5
  Hydrophobic surface: 178.615  Hydrophilic surface: 164.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.