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PUBCHEM-ZINC05799583

 MMsINC code: MMs03391257
Type: Neutral
Formula: C12H12N2O2
SMILES:   O(C(=O)c1[nH]c(nc1)-c1ccccc1)CC
InChI:   InChI=1/C12H12N2O2/c1-2-16-12(15)10-8-13-11(14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -3.53662  SlogP: 2.2534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00833107  Sterimol/B1: 2.37486  Sterimol/B2: 2.37528  Sterimol/B3: 2.85218
  Sterimol/B4: 6.57159  Sterimol/L: 14.7898 
 
 Surface and Volume Properties
  Accessible surface: 452.008  Positive charged surface: 290.108  Negative charged surface: 161.9  Volume: 211
  Hydrophobic surface: 355.084  Hydrophilic surface: 96.924
 
 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.