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OAKWOOD-ZINC02585674

 MMsINC code: MMs02547172
Type: Tautomer
Formula: C7H16N4
SMILES:   NCC1CCN(CC1)C(N)=N
InChI:   InChI=1/C7H16N4/c8-5-6-1-3-11(4-2-6)7(9)10/h6H,1-5,8H2,(H3,9,10)

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Potential Energy
Epot(MMFF94)=-18.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.233 g/mol  logS: -0.12516  SlogP: -0.44943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105286  Sterimol/B1: 2.39299  Sterimol/B2: 2.89599  Sterimol/B3: 3.29957
  Sterimol/B4: 4.9181  Sterimol/L: 11.3897 
 
 Surface and Volume Properties
  Accessible surface: 353.11  Positive charged surface: 292.093  Negative charged surface: 61.0172  Volume: 163.625
  Hydrophobic surface: 166.434  Hydrophilic surface: 186.676
 
 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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Parent related molecule:


MMs02547171
OAKWOOD-ZINC02585674