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SIAL-ZINC05260521

 MMsINC code: MMs03926933
Type: Neutral
Formula: C4H10N2O3
SMILES:   OCCN(N=O)CCO
InChI:   InChI=1/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.135 g/mol  logS: 0.61425  SlogP: -1.0456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160371  Sterimol/B1: 2.49627  Sterimol/B2: 2.49878  Sterimol/B3: 3.78005
  Sterimol/B4: 4.64092  Sterimol/L: 9.97965 
 
 Surface and Volume Properties
  Accessible surface: 310.145  Positive charged surface: 232.405  Negative charged surface: 77.7394  Volume: 123.5
  Hydrophobic surface: 216.396  Hydrophilic surface: 93.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.