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NCID-ZINC04802604

 MMsINC code: MMs02407616
Type: Neutral
Formula: C13H16N2
SMILES:   N(/Nc1ccccc1)=C/C1CCC=CC1
InChI:   InChI=1/C13H16N2/c1-3-7-12(8-4-1)11-14-15-13-9-5-2-6-10-13/h1-3,5-6,9-12,15H,4,7-8H2/b14-11-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=53.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -1.92921  SlogP: 3.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757699  Sterimol/B1: 3.44185  Sterimol/B2: 3.52924  Sterimol/B3: 3.60878
  Sterimol/B4: 4.49285  Sterimol/L: 14.0447 
 
 Surface and Volume Properties
  Accessible surface: 446.177  Positive charged surface: 291.065  Negative charged surface: 155.112  Volume: 216.5
  Hydrophobic surface: 386.202  Hydrophilic surface: 59.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.