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PUBCHEM-ZINC00492240

 MMsINC code: MMs02692714
Type: Neutral
Formula: C14H14N2O2
SMILES:   Oc1ccc(cc1)\C=N\N1C(=CC(=CC1=O)C)C
InChI:   InChI=1/C14H14N2O2/c1-10-7-11(2)16(14(18)8-10)15-9-12-3-5-13(17)6-4-12/h3-9,17H,1-2H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.8661  SlogP: 2.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050216  Sterimol/B1: 3.1988  Sterimol/B2: 3.24731  Sterimol/B3: 3.27686
  Sterimol/B4: 5.06367  Sterimol/L: 15.7027 
 
 Surface and Volume Properties
  Accessible surface: 482.783  Positive charged surface: 277.806  Negative charged surface: 204.978  Volume: 239.5
  Hydrophobic surface: 384.036  Hydrophilic surface: 98.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.