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NCID-ZINC01643616

 MMsINC code: MMs02285027
Type: Neutral
Formula: C11H11NO2
SMILES:   O=C(\C=C(\C=N\O)/c1ccccc1)C
InChI:   InChI=1/C11H11NO2/c1-9(13)7-11(8-12-14)10-5-3-2-4-6-10/h2-8,14H,1H3/b11-7-,12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.06033  SlogP: 2.119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155593  Sterimol/B1: 3.05063  Sterimol/B2: 3.65239  Sterimol/B3: 4.17141
  Sterimol/B4: 6.15546  Sterimol/L: 10.1623 
 
 Surface and Volume Properties
  Accessible surface: 404.77  Positive charged surface: 250.963  Negative charged surface: 153.807  Volume: 190
  Hydrophobic surface: 297.159  Hydrophilic surface: 107.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.