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PUBCHEM-ZINC02040846

 MMsINC code: MMs02862902
Type: Neutral
Formula: C7H17N3
SMILES:   N(C(C)C)(C(C)C)C(N)=N
InChI:   InChI=1/C7H17N3/c1-5(2)10(6(3)4)7(8)9/h5-6H,1-4H3,(H3,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.68696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: -1.11393  SlogP: 0.99867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.445188  Sterimol/B1: 2.35126  Sterimol/B2: 2.63348  Sterimol/B3: 4.93386
  Sterimol/B4: 5.56162  Sterimol/L: 8.55576 
 
 Surface and Volume Properties
  Accessible surface: 338.928  Positive charged surface: 231.205  Negative charged surface: 107.724  Volume: 162
  Hydrophobic surface: 174.354  Hydrophilic surface: 164.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.