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NCID-ZINC05339757

 MMsINC code: MMs02452637
Type: Neutral
Formula: C8H6N4O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N1CC1
InChI:   InChI=1/C8H6N4O4/c13-11(14)5-1-2-6(10-3-4-10)8-7(5)9-16-12(8)15/h1-2H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.16 g/mol  logS: -3.0393  SlogP: 0.1894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0392191  Sterimol/B1: 2.24699  Sterimol/B2: 2.5647  Sterimol/B3: 3.28852
  Sterimol/B4: 6.19453  Sterimol/L: 11.27 
 
 Surface and Volume Properties
  Accessible surface: 369.108  Positive charged surface: 130.775  Negative charged surface: 238.333  Volume: 170.5
  Hydrophobic surface: 205.158  Hydrophilic surface: 163.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.