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PUBCHEM-ZINC06019993

 MMsINC code: MMs03495142
Type: Neutral
Formula: C7H16N4
SMILES:   N(C(C#N)C)CCNCCN
InChI:   InChI=1/C7H16N4/c1-7(6-9)11-5-4-10-3-2-8/h7,10-11H,2-5,8H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=22.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.233 g/mol  logS: 0.47964  SlogP: -0.963616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475623  Sterimol/B1: 2.23676  Sterimol/B2: 2.5398  Sterimol/B3: 3.40964
  Sterimol/B4: 5.0149  Sterimol/L: 14.4796 
 
 Surface and Volume Properties
  Accessible surface: 409.318  Positive charged surface: 315.719  Negative charged surface: 93.599  Volume: 175
  Hydrophobic surface: 210.447  Hydrophilic surface: 198.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03495143
PUBCHEM-ZINC06019993