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PUBCHEM-ZINC04687608

 MMsINC code: MMs03156476
Type: Neutral
Formula: C9H9N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC1CC1
InChI:   InChI=1/C9H9N3O4/c13-11(14)7-3-4-8(10-6-1-2-6)9(5-7)12(15)16/h3-6,10H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.188 g/mol  logS: -3.31418  SlogP: 2.0773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424351  Sterimol/B1: 2.51935  Sterimol/B2: 2.82835  Sterimol/B3: 2.96981
  Sterimol/B4: 6.71436  Sterimol/L: 12.5008 
 
 Surface and Volume Properties
  Accessible surface: 408.842  Positive charged surface: 167.125  Negative charged surface: 241.718  Volume: 186.625
  Hydrophobic surface: 199.333  Hydrophilic surface: 209.509
 
 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.