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IFLAB-ZINC04369999

 MMsINC code: MMs02048389
Type: Neutral
Formula: C9H8N6O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC1=NC(=O)NN=C1C
InChI:   InChI=1/C9H8N6O4/c1-5-8(11-9(16)14-12-5)13-10-4-6-2-3-7(19-6)15(17)18/h2-4H,1H3,(H2,11,13,14,16)/b10-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.201 g/mol  logS: -3.64085  SlogP: 0.6089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00437857  Sterimol/B1: 2.09719  Sterimol/B2: 2.3878  Sterimol/B3: 2.51181
  Sterimol/B4: 7.02459  Sterimol/L: 14.4619 
 
 Surface and Volume Properties
  Accessible surface: 472.491  Positive charged surface: 231.685  Negative charged surface: 240.806  Volume: 211.875
  Hydrophobic surface: 180.328  Hydrophilic surface: 292.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.