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ENAMINE-ZINC03268258

 MMsINC code: MMs01340871
Type: Tautomer
Formula: C11H16N2
SMILES:   NC1(C2CC3CC1CC(C2)C3)C#N
InChI:   InChI=1/C11H16N2/c12-6-11(13)9-2-7-1-8(4-9)5-10(11)3-7/h7-10H,1-5,13H2/t7-,8+,9-,10+,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -2.36031  SlogP: 1.66358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.647411  Sterimol/B1: 3.59412  Sterimol/B2: 3.59679  Sterimol/B3: 3.90558
  Sterimol/B4: 4.41657  Sterimol/L: 9.0094 
 
 Surface and Volume Properties
  Accessible surface: 343.882  Positive charged surface: 244.257  Negative charged surface: 99.6255  Volume: 180.75
  Hydrophobic surface: 245.67  Hydrophilic surface: 98.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01340870
ENAMINE-ZINC03268258