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CHEMBRIDGE-ZINC04006781

 MMsINC code: MMs00758635
Type: Neutral
Formula: C8H8N4O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2N(C)C
InChI:   InChI=1/C8H8N4O3/c1-11(2)5-3-4-6(12(13)14)8-7(5)9-15-10-8/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.177 g/mol  logS: -2.55717  SlogP: 1.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129936  Sterimol/B1: 2.38772  Sterimol/B2: 3.77382  Sterimol/B3: 4.76271
  Sterimol/B4: 4.85096  Sterimol/L: 11.4415 
 
 Surface and Volume Properties
  Accessible surface: 372.886  Positive charged surface: 219.648  Negative charged surface: 153.238  Volume: 171.125
  Hydrophobic surface: 201.076  Hydrophilic surface: 171.81
 
 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.