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ENAMINE-ZINC01652952

 MMsINC code: MMs01243162
Type: Neutral
Formula: C4H10N2O
SMILES:   O=C(NC(C)C)N
InChI:   InChI=1/C4H10N2O/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.137 g/mol  logS: -0.36474  SlogP: 0.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147443  Sterimol/B1: 2.37098  Sterimol/B2: 2.76663  Sterimol/B3: 3.1151
  Sterimol/B4: 4.65432  Sterimol/L: 9.2272 
 
 Surface and Volume Properties
  Accessible surface: 283.137  Positive charged surface: 202.811  Negative charged surface: 80.3262  Volume: 107.25
  Hydrophobic surface: 116.915  Hydrophilic surface: 166.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.