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PUBCHEM-ZINC05521807

 MMsINC code: MMs03296217
Type: Neutral
Formula: C10H12N2
SMILES:   n1(cccc1)CCn1cccc1
InChI:   InChI=1/C10H12N2/c1-2-6-11(5-1)9-10-12-7-3-4-8-12/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.22 g/mol  logS: 0.14632  SlogP: 2.5226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385274  Sterimol/B1: 2.62436  Sterimol/B2: 2.80864  Sterimol/B3: 2.91249
  Sterimol/B4: 4.32296  Sterimol/L: 12.4082 
 
 Surface and Volume Properties
  Accessible surface: 385.167  Positive charged surface: 226.819  Negative charged surface: 158.348  Volume: 178.125
  Hydrophobic surface: 321.997  Hydrophilic surface: 63.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.