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PUBCHEM-ZINC02507088

 MMsINC code: MMs02890590
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.87493 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: 0.245459  Sterimol/B1: 2.39201  Sterimol/B2: 2.77931  Sterimol/B3: 3.09245
  Sterimol/B4: 4.84398  Sterimol/L: 9.77634 
 
 Surface and Volume Properties
  Accessible surface: 289.424  Positive charged surface: 210.05  Negative charged surface: 79.3739  Volume: 120.75
  Hydrophobic surface: 188.871  Hydrophilic surface: 100.553
 
 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


MMs02890591
PUBCHEM-ZINC02507088