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PUBCHEM-ZINC04507561

 MMsINC code: MMs03126699
Type: Neutral
Formula: C3H8N2O3
SMILES:   OCC(N)C(=O)NO
InChI:   InChI=1/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=54.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.108 g/mol  logS: 0.83869  SlogP: -2.1886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121561  Sterimol/B1: 2.36906  Sterimol/B2: 2.51157  Sterimol/B3: 3.32099
  Sterimol/B4: 4.36186  Sterimol/L: 9.39321 
 
 Surface and Volume Properties
  Accessible surface: 284.693  Positive charged surface: 194.702  Negative charged surface: 89.9908  Volume: 102.875
  Hydrophobic surface: 56.3599  Hydrophilic surface: 228.3331
 
 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


MMs03126700
PUBCHEM-ZINC04507561