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PUBCHEM-ZINC05113292

 MMsINC code: MMs03201601
Type: Neutral
Formula: C4H12N2O
SMILES:   O(N)CCCCN
InChI:   InChI=1/C4H12N2O/c5-3-1-2-4-7-6/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.153 g/mol  logS: 0.086  SlogP: -0.3844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566705  Sterimol/B1: 2.16682  Sterimol/B2: 2.40952  Sterimol/B3: 2.52553
  Sterimol/B4: 3.10202  Sterimol/L: 11.5924 
 
 Surface and Volume Properties
  Accessible surface: 311.747  Positive charged surface: 255.047  Negative charged surface: 56.7003  Volume: 115.25
  Hydrophobic surface: 166.836  Hydrophilic surface: 144.911
 
 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


MMs03201602
PUBCHEM-ZINC05113292