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NCID-ZINC01575583

MMsINC code: MMs02234364

Type: Neutral
Formula: C6H12N2O3
SMILES:   OCCN(CCNC=O)C=O
InChI:   InChI=1/C6H12N2O3/c9-4-3-8(6-11)2-1-7-5-10/h5-6,9H,1-4H2,(H,7,10)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.58029  SlogP: -1.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116716  Sterimol/B1: 2.91628  Sterimol/B2: 3.30479  Sterimol/B3: 3.3658
  Sterimol/B4: 3.84993  Sterimol/L: 11.9853 
 
 Surface and Volume Properties
  Accessible surface: 358.028  Positive charged surface: 286.371  Negative charged surface: 71.6564  Volume: 153.875
  Hydrophobic surface: 175.441  Hydrophilic surface: 182.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.