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CHEMBRIDGE-ZINC04946999

 MMsINC code: MMs00812179
Type: Neutral
Formula: C15H14N2O2
SMILES:   O(\N=C(/N)\c1ccccc1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H14N2O2/c1-11-7-9-13(10-8-11)15(18)19-17-14(16)12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -4.40215  SlogP: 2.47232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0024247  Sterimol/B1: 2.10358  Sterimol/B2: 2.51229  Sterimol/B3: 3.48953
  Sterimol/B4: 4.5353  Sterimol/L: 17.2728 
 
 Surface and Volume Properties
  Accessible surface: 505.037  Positive charged surface: 276.163  Negative charged surface: 228.874  Volume: 251.5
  Hydrophobic surface: 402.235  Hydrophilic surface: 102.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.