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IBS-ZINC00493799

 MMsINC code: MMs01738957
Type: Neutral
Formula: C9H5N5O2
SMILES:   O=[N+]([O-])c1cc(NN=C(C#N)C#N)ccc1
InChI:   InChI=1/C9H5N5O2/c10-5-8(6-11)13-12-7-2-1-3-9(4-7)14(15)16/h1-4,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.172 g/mol  logS: -3.08278  SlogP: 1.40987  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.93382e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 2.54953
  Sterimol/B4: 6.45306  Sterimol/L: 13.9192 
 
 Surface and Volume Properties
  Accessible surface: 413.426  Positive charged surface: 161.349  Negative charged surface: 252.077  Volume: 183.75
  Hydrophobic surface: 149.719  Hydrophilic surface: 263.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.