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PUBCHEM-ZINC03647839

 MMsINC code: MMs03033311
Type: Neutral
Formula: C6H11N3O3
SMILES:   O1CC1CN(CC(O)=O)C(N)=N
InChI:   InChI=1/C6H11N3O3/c7-6(8)9(2-5(10)11)1-4-3-12-4/h4H,1-3H2,(H3,7,8)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.68336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.172 g/mol  logS: -0.09241  SlogP: -1.33473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142642  Sterimol/B1: 2.88985  Sterimol/B2: 3.33238  Sterimol/B3: 3.44554
  Sterimol/B4: 5.24172  Sterimol/L: 10.4713 
 
 Surface and Volume Properties
  Accessible surface: 356.121  Positive charged surface: 228.335  Negative charged surface: 127.786  Volume: 156.5
  Hydrophobic surface: 136.843  Hydrophilic surface: 219.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03033312
PUBCHEM-ZINC03647839