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CHEMSTAR-ZINC00292961

 MMsINC code: MMs01074495
Type: Neutral
Formula: C14H12N2O2
SMILES:   Oc1ccccc1\C=N\c1ccc(cc1)C(=O)N
InChI:   InChI=1/C14H12N2O2/c15-14(18)10-5-7-12(8-6-10)16-9-11-3-1-2-4-13(11)17/h1-9,17H,(H2,15,18)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.19979  SlogP: 2.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025072  Sterimol/B1: 2.25232  Sterimol/B2: 2.52465  Sterimol/B3: 3.32156
  Sterimol/B4: 5.15579  Sterimol/L: 16.0063 
 
 Surface and Volume Properties
  Accessible surface: 472.165  Positive charged surface: 277.817  Negative charged surface: 194.348  Volume: 232.375
  Hydrophobic surface: 315.272  Hydrophilic surface: 156.893
 
 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.