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NCID-ZINC01675634

 MMsINC code: MMs02310981
Type: Neutral
Formula: C10H12N2
SMILES:   N#CC1C2CCC(CC2)C1C#N
InChI:   InChI=1/C10H12N2/c11-5-9-7-1-2-8(4-3-7)10(9)6-12/h7-10H,1-4H2/t7-,8+,9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.22 g/mol  logS: -2.36946  SlogP: 2.08597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.581428  Sterimol/B1: 2.89243  Sterimol/B2: 3.08476  Sterimol/B3: 4.07326
  Sterimol/B4: 4.61474  Sterimol/L: 8.99278 
 
 Surface and Volume Properties
  Accessible surface: 328.669  Positive charged surface: 213.936  Negative charged surface: 114.733  Volume: 166.25
  Hydrophobic surface: 218.077  Hydrophilic surface: 110.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.