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CHEMSTAR-ZINC01105120

 MMsINC code: MMs01077401
Type: Neutral
Formula: C20H15N3O3
SMILES:   o1c(ccc1\C=N\NC(=O)c1cc(OC)ccc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C20H15N3O3/c1-25-17-4-2-3-16(11-17)20(24)23-22-13-18-9-10-19(26-18)15-7-5-14(12-21)6-8-15/h2-11,13H,1H3,(H,23,24)/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.358 g/mol  logS: -6.08621  SlogP: 3.59078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00124057  Sterimol/B1: 2.37488  Sterimol/B2: 2.37522  Sterimol/B3: 3.63913
  Sterimol/B4: 7.35396  Sterimol/L: 21.1807 
 
 Surface and Volume Properties
  Accessible surface: 641.004  Positive charged surface: 367.717  Negative charged surface: 273.286  Volume: 328.875
  Hydrophobic surface: 470.195  Hydrophilic surface: 170.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.