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PUBCHEM-ZINC05426036

 MMsINC code: MMs03266797
Type: Neutral
Formula: C4H10N2
SMILES:   N1CCC1CN
InChI:   InChI=1/C4H10N2/c5-3-4-1-2-6-4/h4,6H,1-3,5H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.138 g/mol  logS: 0.60055  SlogP: -0.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161846  Sterimol/B1: 2.23923  Sterimol/B2: 2.58515  Sterimol/B3: 2.93979
  Sterimol/B4: 4.09639  Sterimol/L: 8.71471 
 
 Surface and Volume Properties
  Accessible surface: 268.393  Positive charged surface: 138.839  Negative charged surface: 23.1381  Volume: 98.5
  Hydrophobic surface: 149.921  Hydrophilic surface: 118.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03266798
PUBCHEM-ZINC05426036