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IBS-ZINC04141281

 MMsINC code: MMs01881773
Type: Neutral
Formula: C7H5N3O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2C
InChI:   InChI=1/C7H5N3O4/c1-4-2-3-5(9(11)12)6-7(4)10(13)14-8-6/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.134 g/mol  logS: -3.12352  SlogP: 0.67782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176428  Sterimol/B1: 2.10133  Sterimol/B2: 2.51213  Sterimol/B3: 3.3172
  Sterimol/B4: 5.27523  Sterimol/L: 10.27 
 
 Surface and Volume Properties
  Accessible surface: 338.356  Positive charged surface: 111.202  Negative charged surface: 227.154  Volume: 149.5
  Hydrophobic surface: 181.282  Hydrophilic surface: 157.074
 
 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.