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PUBCHEM-ZINC02389844

 MMsINC code: MMs02886946
Type: Neutral
Formula: C5H15N3
SMILES:   N(CCNC)CCN
InChI:   InChI=1/C5H15N3/c1-7-4-5-8-3-2-6/h7-8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.196 g/mol  logS: 1.18422  SlogP: -1.2459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418423  Sterimol/B1: 2.63269  Sterimol/B2: 2.73056  Sterimol/B3: 2.78085
  Sterimol/B4: 3.04231  Sterimol/L: 13.0011 
 
 Surface and Volume Properties
  Accessible surface: 348.768  Positive charged surface: 320.372  Negative charged surface: 28.3958  Volume: 139.5
  Hydrophobic surface: 235.397  Hydrophilic surface: 113.371
 
 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


MMs02886947
PUBCHEM-ZINC02389844