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PUBCHEM-ZINC06904116

 MMsINC code: MMs03894851
Type: Neutral
Formula: C6H14N3-3
SMILES:   [N-](CCC[NH-])CCC[NH-]
InChI:   InChI=1/C6H14N3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2/q-3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.199 g/mol  logS: 0.78309  SlogP: 0.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393806  Sterimol/B1: 2.11459  Sterimol/B2: 2.37557  Sterimol/B3: 2.37565
  Sterimol/B4: 3.01534  Sterimol/L: 14.1007 
 
 Surface and Volume Properties
  Accessible surface: 367.828  Positive charged surface: 258.235  Negative charged surface: 109.593  Volume: 147.875
  Hydrophobic surface: 237.746  Hydrophilic surface: 130.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 3  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.