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ENAMINE-ZINC05824713

 MMsINC code: MMs01641161
Type: Neutral
Formula: C17H14N2O3
SMILES:   o1c2c(cccc2)c(C)c1C(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C17H14N2O3/c1-11-13-9-5-6-10-14(13)22-15(11)17(21)19-18-16(20)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -5.34212  SlogP: 2.81602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00205356  Sterimol/B1: 1.969  Sterimol/B2: 2.1111  Sterimol/B3: 2.51173
  Sterimol/B4: 7.21106  Sterimol/L: 18.3738 
 
 Surface and Volume Properties
  Accessible surface: 539.885  Positive charged surface: 291.032  Negative charged surface: 242.925  Volume: 276.125
  Hydrophobic surface: 440.006  Hydrophilic surface: 99.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.