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CHEMBLOCK-ZINC00897369

 MMsINC code: MMs00509460
Type: Neutral
Formula: C6H6N4O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)N
InChI:   InChI=1/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.138 g/mol  logS: -2.57052  SlogP: 0.19  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.22294e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09846  Sterimol/B3: 2.56446
  Sterimol/B4: 6.38956  Sterimol/L: 13.1438 
 
 Surface and Volume Properties
  Accessible surface: 387.219  Positive charged surface: 194.048  Negative charged surface: 193.171  Volume: 156.125
  Hydrophobic surface: 104.698  Hydrophilic surface: 282.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.