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BACHEM-ZINC01737943

 MMsINC code: MMs00482617
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)CCCNC(=O)CN
InChI:   InChI=1/C6H12N2O3/c7-4-5(9)8-3-1-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.466  SlogP: -1.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283008  Sterimol/B1: 2.41095  Sterimol/B2: 2.48477  Sterimol/B3: 2.94927
  Sterimol/B4: 3.57683  Sterimol/L: 14.0081 
 
 Surface and Volume Properties
  Accessible surface: 366.653  Positive charged surface: 269.636  Negative charged surface: 97.017  Volume: 151.25
  Hydrophobic surface: 152.845  Hydrophilic surface: 213.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.