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PUBCHEM-ZINC04950987

 MMsINC code: MMs03185725
Type: Neutral
Formula: C14H14N4O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)c1n[nH]c(c1)C1CC1
InChI:   InChI=1/C14H14N4O3/c19-10-4-3-9(13(20)5-10)7-15-18-14(21)12-6-11(16-17-12)8-1-2-8/h3-8,19-20H,1-2H2,(H,16,17)(H,18,21)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -2.0181  SlogP: 1.4622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102071  Sterimol/B1: 2.6997  Sterimol/B2: 2.85894  Sterimol/B3: 2.90709
  Sterimol/B4: 4.85046  Sterimol/L: 18.801 
 
 Surface and Volume Properties
  Accessible surface: 532.273  Positive charged surface: 329.49  Negative charged surface: 202.783  Volume: 261.25
  Hydrophobic surface: 275.875  Hydrophilic surface: 256.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.