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PUBCHEM-ZINC05665922

 MMsINC code: MMs03340085
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(/C(=N\O)/N)c1ccccc1
InChI:   InChI=1/C8H10N2O2/c9-8(10-12)7(11)6-4-2-1-3-5-6/h1-5,7,11-12H,(H2,9,10)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -1.24968  SlogP: 0.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169519  Sterimol/B1: 2.26312  Sterimol/B2: 3.61103  Sterimol/B3: 3.61356
  Sterimol/B4: 4.42115  Sterimol/L: 11.2987 
 
 Surface and Volume Properties
  Accessible surface: 356.753  Positive charged surface: 200.274  Negative charged surface: 156.479  Volume: 156.625
  Hydrophobic surface: 189.506  Hydrophilic surface: 167.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.