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PUBCHEM-ZINC02581754

 MMsINC code: MMs02904081
Type: Neutral
Formula: C6H7NO
SMILES:   O=Cc1ccn(c1)C
InChI:   InChI=1/C6H7NO/c1-7-3-2-6(4-7)5-8/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: 0.27178  SlogP: 1.1968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025517  Sterimol/B1: 2.1015  Sterimol/B2: 2.51318  Sterimol/B3: 2.99425
  Sterimol/B4: 4.0841  Sterimol/L: 9.74831 
 
 Surface and Volume Properties
  Accessible surface: 287.737  Positive charged surface: 190.003  Negative charged surface: 97.7339  Volume: 112.5
  Hydrophobic surface: 186.022  Hydrophilic surface: 101.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.