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NCID-ZINC04115694

 MMsINC code: MMs02382886
Type: Neutral
Formula: C7H7N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC
InChI:   InChI=1/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.15 g/mol  logS: -2.7618  SlogP: 1.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020754  Sterimol/B1: 2.41475  Sterimol/B2: 2.44259  Sterimol/B3: 3.02757
  Sterimol/B4: 6.10755  Sterimol/L: 11.5731 
 
 Surface and Volume Properties
  Accessible surface: 357.306  Positive charged surface: 159.887  Negative charged surface: 197.419  Volume: 159
  Hydrophobic surface: 186.391  Hydrophilic surface: 170.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.