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PUBCHEM-ZINC05502118

 MMsINC code: MMs03289312
Type: Neutral
Formula: C4H9N3O4
SMILES:   O(NC(=O)N)CC(N)C(O)=O
InChI:   InChI=1/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=21.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.133 g/mol  logS: 0.34792  SlogP: -2.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059544  Sterimol/B1: 2.58432  Sterimol/B2: 2.85453  Sterimol/B3: 3.08666
  Sterimol/B4: 4.10811  Sterimol/L: 11.8615 
 
 Surface and Volume Properties
  Accessible surface: 347.547  Positive charged surface: 232.802  Negative charged surface: 114.745  Volume: 134.125
  Hydrophobic surface: 53.078  Hydrophilic surface: 294.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.