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PUBCHEM-ZINC06437422

 MMsINC code: MMs03727910
Type: Neutral
Formula: C4H11N3O2
SMILES:   OC(O)CN(C(N)=N)C
InChI:   InChI=1/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h3,8-9H,2H2,1H3,(H3,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.151 g/mol  logS: 0.71926  SlogP: -1.87763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304129  Sterimol/B1: 2.27626  Sterimol/B2: 3.05479  Sterimol/B3: 3.07245
  Sterimol/B4: 5.78568  Sterimol/L: 8.50808 
 
 Surface and Volume Properties
  Accessible surface: 298.544  Positive charged surface: 234.607  Negative charged surface: 63.9365  Volume: 126.375
  Hydrophobic surface: 109.885  Hydrophilic surface: 188.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.