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CHEMBRIDGE-ZINC04181908

 MMsINC code: MMs00765058
Type: Tautomer
Formula: C11H12N2
SMILES:   N1CCc2c(cccc2)C1CC#N
InChI:   InChI=1/C11H12N2/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-4,11,13H,5-6,8H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.231 g/mol  logS: -1.56854  SlogP: 1.88255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966872  Sterimol/B1: 2.87737  Sterimol/B2: 3.06162  Sterimol/B3: 3.55764
  Sterimol/B4: 5.40682  Sterimol/L: 11.9946 
 
 Surface and Volume Properties
  Accessible surface: 379.027  Positive charged surface: 241.411  Negative charged surface: 137.616  Volume: 181.875
  Hydrophobic surface: 283.043  Hydrophilic surface: 95.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00765057
CHEMBRIDGE-ZINC04181908