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PUBCHEM-ZINC06694173

 MMsINC code: MMs03842132
Type: Neutral
Formula: C17H14N4O5
SMILES:   OC=1NC(=O)C(C#N)=C(C)C=1\C=N\C(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H14N4O5/c1-9-12(7-18)14(22)21-15(23)13(9)8-19-17(25)20-11-5-3-10(4-6-11)16(24)26-2/h3-6,8H,1-2H3,(H,20,25)(H2,21,22,23)/b19-8+

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Potential Energy
Epot(MMFF94)=71.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.322 g/mol  logS: -3.94202  SlogP: 1.81538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107735  Sterimol/B1: 1.98484  Sterimol/B2: 2.20124  Sterimol/B3: 3.1852
  Sterimol/B4: 6.88287  Sterimol/L: 20.6919 
 
 Surface and Volume Properties
  Accessible surface: 603.071  Positive charged surface: 378.203  Negative charged surface: 224.868  Volume: 310.75
  Hydrophobic surface: 322.461  Hydrophilic surface: 280.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.