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PUBCHEM-ZINC05721313

 MMsINC code: MMs03358932
Type: Neutral
Formula: C13H15N4O2+
SMILES:   Oc1ccccc1\C=N\NC(=O)C[n+]1cc[nH]c1C
InChI:   InChI=1/C13H14N4O2/c1-10-14-6-7-17(10)9-13(19)16-15-8-11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H2,15,16,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.289 g/mol  logS: -1.66877  SlogP: 0.73292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696909  Sterimol/B1: 2.11217  Sterimol/B2: 3.61803  Sterimol/B3: 4.31976
  Sterimol/B4: 6.09268  Sterimol/L: 15.7153 
 
 Surface and Volume Properties
  Accessible surface: 509.848  Positive charged surface: 374.84  Negative charged surface: 135.008  Volume: 249.125
  Hydrophobic surface: 319.367  Hydrophilic surface: 190.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.