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CHEMBLOCK-ZINC04558146

 MMsINC code: MMs00556858
Type: Neutral
Formula: C8H6N4O4
SMILES:   O=[N+]([O-])c1cc2c(n(nc2)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C8H6N4O4/c1-10-6-3-8(12(15)16)7(11(13)14)2-5(6)4-9-10/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.16 g/mol  logS: -3.14207  SlogP: 1.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024229  Sterimol/B1: 2.52145  Sterimol/B2: 2.53365  Sterimol/B3: 3.75932
  Sterimol/B4: 5.79521  Sterimol/L: 11.4333 
 
 Surface and Volume Properties
  Accessible surface: 376.147  Positive charged surface: 173.83  Negative charged surface: 197.09  Volume: 172.875
  Hydrophobic surface: 210.904  Hydrophilic surface: 165.243
 
 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.