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PUBCHEM-ZINC02529769

 MMsINC code: MMs02894262
Type: Neutral
Formula: C6H10N2
SMILES:   N1CCCCC1C#N
InChI:   InChI=1/C6H10N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-4H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.88723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.16 g/mol  logS: -0.489  SlogP: 0.652084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208954  Sterimol/B1: 2.40238  Sterimol/B2: 2.59899  Sterimol/B3: 3.19641
  Sterimol/B4: 4.8368  Sterimol/L: 9.79315 
 
 Surface and Volume Properties
  Accessible surface: 289.932  Positive charged surface: 211.912  Negative charged surface: 78.02  Volume: 122.125
  Hydrophobic surface: 189.825  Hydrophilic surface: 100.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.