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NCID-ZINC05706564

 MMsINC code: MMs02487274
Type: Neutral
Formula: C12H11NO2
SMILES:   O1N=C(C)\C(=C/c2ccccc2C)\C1=O
InChI:   InChI=1/C12H11NO2/c1-8-5-3-4-6-10(8)7-11-9(2)13-15-12(11)14/h3-7H,1-2H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -3.77039  SlogP: 2.31112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130483  Sterimol/B1: 2.06016  Sterimol/B2: 2.83877  Sterimol/B3: 3.52778
  Sterimol/B4: 6.59355  Sterimol/L: 11.0748 
 
 Surface and Volume Properties
  Accessible surface: 386.193  Positive charged surface: 203.674  Negative charged surface: 182.519  Volume: 194.75
  Hydrophobic surface: 294.312  Hydrophilic surface: 91.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.