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PUBCHEM-ZINC05828553

 MMsINC code: MMs03404001
Type: Neutral
Formula: C8H20N4
SMILES:   N(CCCCCCCN)=C(N)N
InChI:   InChI=1/C8H20N4/c9-6-4-2-1-3-5-7-12-8(10)11/h1-7,9H2,(H4,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.1091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.276 g/mol  logS: -0.92474  SlogP: 0.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040912  Sterimol/B1: 2.66454  Sterimol/B2: 2.87762  Sterimol/B3: 3.42416
  Sterimol/B4: 3.55634  Sterimol/L: 15.9964 
 
 Surface and Volume Properties
  Accessible surface: 442.38  Positive charged surface: 376.51  Negative charged surface: 65.8706  Volume: 193.625
  Hydrophobic surface: 230.752  Hydrophilic surface: 211.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03404002
PUBCHEM-ZINC05828553