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PUBCHEM-ZINC06032418

 MMsINC code: MMs03505138
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-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4982 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: 0.0525645  Sterimol/B1: 2.26582  Sterimol/B2: 2.51704  Sterimol/B3: 3.32732
  Sterimol/B4: 5.01986  Sterimol/L: 14.4014 
 
 Surface and Volume Properties
  Accessible surface: 407.788  Positive charged surface: 315.746  Negative charged surface: 92.0416  Volume: 174.375
  Hydrophobic surface: 207.991  Hydrophilic surface: 199.797
 
 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


MMs03505139
PUBCHEM-ZINC06032418