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NCID-ZINC04097291

MMsINC code: MMs02382598

Type: Neutral
Formula: C6H5NO
SMILES:   O=Nc1ccccc1
InChI:   InChI=1/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.112 g/mol  logS: -1.84182  SlogP: 2.0845  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.0754e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 3.49456
  Sterimol/B4: 4.28455  Sterimol/L: 9.0888 
 
 Surface and Volume Properties
  Accessible surface: 269.172  Positive charged surface: 109.346  Negative charged surface: 159.826  Volume: 102.875
  Hydrophobic surface: 260.673  Hydrophilic surface: 8.499
 
 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.