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PUBCHEM-ZINC05735436

 MMsINC code: MMs03365400
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(C)c1ccc(N(N=O)C)cc1
InChI:   InChI=1/C9H12N2O2/c1-7(12)8-3-5-9(6-4-8)11(2)10-13/h3-7,12H,1-2H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.71292  SlogP: 1.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607974  Sterimol/B1: 2.0641  Sterimol/B2: 3.47292  Sterimol/B3: 3.8465
  Sterimol/B4: 3.93594  Sterimol/L: 12.4064 
 
 Surface and Volume Properties
  Accessible surface: 379.758  Positive charged surface: 229.003  Negative charged surface: 150.755  Volume: 175
  Hydrophobic surface: 312.75  Hydrophilic surface: 67.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.