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NCID-ZINC05062830

 MMsINC code: MMs02434617
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3641 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: 0.326453  Sterimol/B1: 2.22731  Sterimol/B2: 2.80566  Sterimol/B3: 4.73159
  Sterimol/B4: 5.98131  Sterimol/L: 11.1682 
 
 Surface and Volume Properties
  Accessible surface: 371.763  Positive charged surface: 245.136  Negative charged surface: 126.627  Volume: 184.875
  Hydrophobic surface: 233.075  Hydrophilic surface: 138.688
 
 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.