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PUBCHEM-ZINC06795407

 MMsINC code: MMs03862924
Type: Neutral
Formula: C7H18N4
SMILES:   N(CCCCC(N)C)=C(N)N
InChI:   InChI=1/C7H18N4/c1-6(8)4-2-3-5-11-7(9)10/h6H,2-5,8H2,1H3,(H4,9,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-23.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.249 g/mol  logS: -0.53496  SlogP: -0.2227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736049  Sterimol/B1: 2.12862  Sterimol/B2: 2.42377  Sterimol/B3: 3.55227
  Sterimol/B4: 3.86686  Sterimol/L: 13.8025 
 
 Surface and Volume Properties
  Accessible surface: 405.066  Positive charged surface: 331.617  Negative charged surface: 73.4488  Volume: 173.75
  Hydrophobic surface: 186.612  Hydrophilic surface: 218.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03862925
PUBCHEM-ZINC06795407