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NCID-ZINC01572433

 MMsINC code: MMs02232171
Type: Neutral
Formula: C7H4N4O4
SMILES:   O=[N+]([O-])c1cc2nn([N+](=O)[O-])cc2cc1
InChI:   InChI=1/C7H4N4O4/c12-10(13)6-2-1-5-4-9(11(14)15)8-7(5)3-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.133 g/mol  logS: -3.22447  SlogP: 0.9843  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22743e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 3.04399
  Sterimol/B4: 4.85017  Sterimol/L: 12.6421 
 
 Surface and Volume Properties
  Accessible surface: 363.627  Positive charged surface: 103.606  Negative charged surface: 253.887  Volume: 153
  Hydrophobic surface: 137.64  Hydrophilic surface: 225.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.