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PUBCHEM-ZINC05456866

 MMsINC code: MMs03275072
Type: Neutral
Formula: C9H8N4O
SMILES:   O(\C=N\c1[nH]cc(C#N)c1C#N)CC
InChI:   InChI=1/C9H8N4O/c1-2-14-6-13-9-8(4-11)7(3-10)5-12-9/h5-6,12H,2H2,1H3/b13-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.19 g/mol  logS: -1.59717  SlogP: 1.45437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122968  Sterimol/B1: 2.37592  Sterimol/B2: 2.37649  Sterimol/B3: 4.28861
  Sterimol/B4: 4.89403  Sterimol/L: 15.0422 
 
 Surface and Volume Properties
  Accessible surface: 420.055  Positive charged surface: 242.76  Negative charged surface: 177.296  Volume: 181
  Hydrophobic surface: 163.743  Hydrophilic surface: 256.312
 
 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.