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NCID-ZINC01698523

 MMsINC code: MMs02328800
Type: Neutral
Formula: C6H12N2O3
SMILES:   O(C(=O)CNC(=O)NC)CC
InChI:   InChI=1/C6H12N2O3/c1-3-11-5(9)4-8-6(10)7-2/h3-4H2,1-2H3,(H2,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.7379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: -0.33971  SlogP: -0.5215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214272  Sterimol/B1: 2.37484  Sterimol/B2: 2.37536  Sterimol/B3: 2.87844
  Sterimol/B4: 3.52261  Sterimol/L: 14.313 
 
 Surface and Volume Properties
  Accessible surface: 382.569  Positive charged surface: 302.04  Negative charged surface: 80.5293  Volume: 152.625
  Hydrophobic surface: 232.108  Hydrophilic surface: 150.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.