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PUBCHEM-ZINC06266418

 MMsINC code: MMs03647731
Type: Neutral
Formula: C10H9NO
SMILES:   Oc1c2ncc(cc2ccc1)C
InChI:   InChI=1/C10H9NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h2-6,12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -1.77194  SlogP: 2.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161822  Sterimol/B1: 2.09686  Sterimol/B2: 2.50082  Sterimol/B3: 4.02359
  Sterimol/B4: 4.23126  Sterimol/L: 10.9734 
 
 Surface and Volume Properties
  Accessible surface: 351.252  Positive charged surface: 218.618  Negative charged surface: 127.042  Volume: 159.125
  Hydrophobic surface: 281.66  Hydrophilic surface: 69.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.