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NCID-ZINC05062828

 MMsINC code: MMs02434616
Type: Neutral
Formula: C11H14N2
SMILES:   N#CC1C2CC(CC2)C1CCC#N
InChI:   InChI=1/C11H14N2/c12-5-1-2-10-8-3-4-9(6-8)11(10)7-13/h8-11H,1-4,6H2/t8-,9+,10+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -2.57123  SlogP: 2.47607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216604  Sterimol/B1: 2.39926  Sterimol/B2: 2.7132  Sterimol/B3: 3.94146
  Sterimol/B4: 5.59746  Sterimol/L: 11.9655 
 
 Surface and Volume Properties
  Accessible surface: 371.902  Positive charged surface: 243.887  Negative charged surface: 128.014  Volume: 185.125
  Hydrophobic surface: 245.697  Hydrophilic surface: 126.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.