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PUBCHEM-ZINC02570186

 MMsINC code: MMs02902598
Type: Neutral
Formula: C5H15N3
SMILES:   NCC(CN)(CN)C
InChI:   InChI=1/C5H15N3/c1-5(2-6,3-7)4-8/h2-4,6-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.196 g/mol  logS: 1.05728  SlogP: -1.1312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401559  Sterimol/B1: 2.13607  Sterimol/B2: 2.36636  Sterimol/B3: 3.89644
  Sterimol/B4: 5.81918  Sterimol/L: 9.15046 
 
 Surface and Volume Properties
  Accessible surface: 307.795  Positive charged surface: 264.506  Negative charged surface: 43.2899  Volume: 133.75
  Hydrophobic surface: 133.495  Hydrophilic surface: 174.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02902599
PUBCHEM-ZINC02570186