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PUBCHEM-ZINC05131941

 MMsINC code: MMs03206874
Type: Neutral
Formula: C3H10N2O
SMILES:   OCC(N)CN
InChI:   InChI=1/C3H10N2O/c4-1-3(5)2-6/h3,6H,1-2,4-5H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.126 g/mol  logS: 1.22928  SlogP: -1.7353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143016  Sterimol/B1: 2.49603  Sterimol/B2: 2.63675  Sterimol/B3: 3.07056
  Sterimol/B4: 4.17855  Sterimol/L: 9.14395 
 
 Surface and Volume Properties
  Accessible surface: 269.038  Positive charged surface: 227.143  Negative charged surface: 41.8956  Volume: 95.125
  Hydrophobic surface: 103.848  Hydrophilic surface: 165.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03206875
PUBCHEM-ZINC05131941