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NCID-ZINC01628277

 MMsINC code: MMs02274114
Type: Neutral
Formula: C8H9N
SMILES:   N(=C)c1ccc(cc1)C
InChI:   InChI=1/C8H9N/c1-7-3-5-8(9-2)6-4-7/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.167 g/mol  logS: -1.71684  SlogP: 2.32712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314304  Sterimol/B1: 2.25774  Sterimol/B2: 2.53447  Sterimol/B3: 3.3462
  Sterimol/B4: 4.2116  Sterimol/L: 10.9086 
 
 Surface and Volume Properties
  Accessible surface: 318.567  Positive charged surface: 208.95  Negative charged surface: 109.617  Volume: 134.75
  Hydrophobic surface: 261.02  Hydrophilic surface: 57.547
 
 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.