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CHEMBRIDGE-ZINC01233475

 MMsINC code: MMs00693088
Type: Neutral
Formula: C12H12N2O2
SMILES:   o1c(ccc1C(=O)NN)Cc1ccccc1
InChI:   InChI=1/C12H12N2O2/c13-14-12(15)11-7-6-10(16-11)8-9-4-2-1-3-5-9/h1-7H,8,13H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -3.32435  SlogP: 1.47387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902857  Sterimol/B1: 2.10666  Sterimol/B2: 3.2917  Sterimol/B3: 4.78815
  Sterimol/B4: 5.73292  Sterimol/L: 13.2166 
 
 Surface and Volume Properties
  Accessible surface: 442.776  Positive charged surface: 265.522  Negative charged surface: 177.254  Volume: 209
  Hydrophobic surface: 301.975  Hydrophilic surface: 140.801
 
 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.