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AURORAFEINCHEMIE-ZINC03848639

 MMsINC code: MMs00457009
Type: Neutral
Formula: C17H16N4
SMILES:   N#CC1(C2C(C3CC(C2)C3(C)C)=CCC1(C#N)C#N)C#N
InChI:   InChI=1/C17H16N4/c1-15(2)11-5-13(15)12-3-4-16(7-18,8-19)17(9-20,10-21)14(12)6-11/h3,11,13-14H,4-6H2,1-2H3/t11-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.4248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.343 g/mol  logS: -3.99824  SlogP: 3.06584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282597  Sterimol/B1: 2.6491  Sterimol/B2: 3.18328  Sterimol/B3: 4.76154
  Sterimol/B4: 5.15035  Sterimol/L: 12.5846 
 
 Surface and Volume Properties
  Accessible surface: 453.959  Positive charged surface: 172.007  Negative charged surface: 209.146  Volume: 269.5
  Hydrophobic surface: 224.998  Hydrophilic surface: 228.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.