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ENAMINE-ZINC02641111

 MMsINC code: MMs01269130
Type: Neutral
Formula: C6H14N2O
SMILES:   O=C(NCCC)CNC
InChI:   InChI=1/C6H14N2O/c1-3-4-8-6(9)5-7-2/h7H,3-5H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: -0.05903  SlogP: -0.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357266  Sterimol/B1: 2.4964  Sterimol/B2: 2.50919  Sterimol/B3: 2.95143
  Sterimol/B4: 3.18223  Sterimol/L: 13.2274 
 
 Surface and Volume Properties
  Accessible surface: 357.275  Positive charged surface: 296.837  Negative charged surface: 60.438  Volume: 144.75
  Hydrophobic surface: 256.671  Hydrophilic surface: 100.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.