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PUBCHEM-ZINC06864080

 MMsINC code: MMs03882278
Type: Neutral
Formula: C16H12N2O2
SMILES:   Oc1cc(ccc1)\C=C/1\NC(=NC\1=O)c1ccccc1
InChI:   InChI=1/C16H12N2O2/c19-13-8-4-5-11(9-13)10-14-16(20)18-15(17-14)12-6-2-1-3-7-12/h1-10,19H,(H,17,18,20)/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -4.13925  SlogP: 2.3097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127936  Sterimol/B1: 2.44352  Sterimol/B2: 2.93075  Sterimol/B3: 3.09696
  Sterimol/B4: 7.27866  Sterimol/L: 15.5641 
 
 Surface and Volume Properties
  Accessible surface: 482.109  Positive charged surface: 255.443  Negative charged surface: 226.666  Volume: 251.125
  Hydrophobic surface: 350.51  Hydrophilic surface: 131.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.