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PUBCHEM-ZINC02000419

 MMsINC code: MMs02842726
Type: Neutral
Formula: C10H22N4
SMILES:   N(CCCCCCCCNC=N)C=N
InChI:   InChI=1/C10H22N4/c11-9-13-7-5-3-1-2-4-6-8-14-10-12/h9-10H,1-8H2,(H2,11,13)(H2,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.53239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -1.96728  SlogP: 1.72034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180262  Sterimol/B1: 2.37492  Sterimol/B2: 2.37593  Sterimol/B3: 2.5386
  Sterimol/B4: 3.48414  Sterimol/L: 18.2941 
 
 Surface and Volume Properties
  Accessible surface: 484.159  Positive charged surface: 396.528  Negative charged surface: 87.6316  Volume: 224.375
  Hydrophobic surface: 282.554  Hydrophilic surface: 201.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.