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ACROSORGANICS-ZINC00158588

MMsINC code: MMs00005828

Type: Neutral
Formula: C6H5NO
SMILES:   O=Cc1cccnc1
InChI:   InChI=1/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.112 g/mol  logS: -0.13285  SlogP: 0.8941  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.58554e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09828  Sterimol/B3: 2.80593
  Sterimol/B4: 4.39247  Sterimol/L: 9.18253 
 
 Surface and Volume Properties
  Accessible surface: 266.178  Positive charged surface: 181.837  Negative charged surface: 84.3408  Volume: 106.25
  Hydrophobic surface: 189.083  Hydrophilic surface: 77.095
 
 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.