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AURORAFEINCHEMIE-ZINC04027223

 MMsINC code: MMs00462080
Type: Neutral
Formula: C11H14N2
SMILES:   n1cnc2CC(Cc2c1C)C(C)=C
InChI:   InChI=1/C11H14N2/c1-7(2)9-4-10-8(3)12-6-13-11(10)5-9/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -2.18296  SlogP: 2.07586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141765  Sterimol/B1: 2.08011  Sterimol/B2: 3.33381  Sterimol/B3: 3.47522
  Sterimol/B4: 5.93469  Sterimol/L: 11.3615 
 
 Surface and Volume Properties
  Accessible surface: 388.762  Positive charged surface: 273.543  Negative charged surface: 115.219  Volume: 189.125
  Hydrophobic surface: 292.643  Hydrophilic surface: 96.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.