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PUBCHEM-ZINC03075412

 MMsINC code: MMs02990019
Type: Neutral
Formula: C7H16N4
SMILES:   N(CCC#N)CCNCCN
InChI:   InChI=1/C7H16N4/c8-2-1-4-10-6-7-11-5-3-9/h10-11H,1,3-7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.233 g/mol  logS: 0.92493  SlogP: -0.962016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304267  Sterimol/B1: 2.3167  Sterimol/B2: 2.50428  Sterimol/B3: 2.74289
  Sterimol/B4: 3.36936  Sterimol/L: 16.0121 
 
 Surface and Volume Properties
  Accessible surface: 414.459  Positive charged surface: 342.121  Negative charged surface: 72.3382  Volume: 175.875
  Hydrophobic surface: 230.822  Hydrophilic surface: 183.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02990020
PUBCHEM-ZINC03075412