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PUBCHEM-ZINC05650340

 MMsINC code: MMs03336569
Type: Neutral
Formula: C4H10N2O2
SMILES:   OCCN(N=O)CC
InChI:   InChI=1/C4H10N2O2/c1-2-6(5-8)3-4-7/h7H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.0845  SlogP: -0.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188087  Sterimol/B1: 2.60644  Sterimol/B2: 2.93257  Sterimol/B3: 3.31965
  Sterimol/B4: 4.33218  Sterimol/L: 9.55551 
 
 Surface and Volume Properties
  Accessible surface: 294.957  Positive charged surface: 206.686  Negative charged surface: 88.2712  Volume: 116.625
  Hydrophobic surface: 226.808  Hydrophilic surface: 68.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.