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PUBCHEM-ZINC05161071

 MMsINC code: MMs03216540
Type: Neutral
Formula: C10H9N
SMILES:   n1cc2cc(ccc2cc1)C
InChI:   InChI=1/C10H9N/c1-8-2-3-9-4-5-11-7-10(9)6-8/h2-7H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.189 g/mol  logS: -2.47854  SlogP: 2.54322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139268  Sterimol/B1: 2.10212  Sterimol/B2: 2.51204  Sterimol/B3: 3.94626
  Sterimol/B4: 4.48545  Sterimol/L: 10.9941 
 
 Surface and Volume Properties
  Accessible surface: 333.636  Positive charged surface: 213.151  Negative charged surface: 109.865  Volume: 153.125
  Hydrophobic surface: 318.289  Hydrophilic surface: 15.347
 
 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.