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NCID-ZINC01681431

 MMsINC code: MMs02315348
Type: Neutral
Formula: C11H8N4
SMILES:   N#CC1(C2CC(CC2)C1(C#N)C#N)C#N
InChI:   InChI=1/C11H8N4/c12-4-10(5-13)8-1-2-9(3-8)11(10,6-14)7-15/h8-9H,1-3H2/t8-,9+

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Potential Energy
Epot(MMFF94)=44.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.213 g/mol  logS: -2.3581  SlogP: 1.48344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.688366  Sterimol/B1: 3.05414  Sterimol/B2: 3.93339  Sterimol/B3: 4.50991
  Sterimol/B4: 4.64464  Sterimol/L: 9.05102 
 
 Surface and Volume Properties
  Accessible surface: 363.902  Positive charged surface: 157.907  Negative charged surface: 205.995  Volume: 185.5
  Hydrophobic surface: 153.945  Hydrophilic surface: 209.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.