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PUBCHEM-ZINC02582063

 MMsINC code: MMs02904143
Type: Neutral
Formula: C7H17N3
SMILES:   N1CCN(CC1)CCCN
InChI:   InChI=1/C7H17N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: 0.70266  SlogP: -0.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723599  Sterimol/B1: 2.56776  Sterimol/B2: 2.93502  Sterimol/B3: 3.3852
  Sterimol/B4: 4.71256  Sterimol/L: 11.9596 
 
 Surface and Volume Properties
  Accessible surface: 362.252  Positive charged surface: 335.932  Negative charged surface: 26.3198  Volume: 160.875
  Hydrophobic surface: 260.483  Hydrophilic surface: 101.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02904144
PUBCHEM-ZINC02582063