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ALFAAESAR-ZINC01596366

 MMsINC code: MMs00021444
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=C(NCCNC(=O)C)C
InChI:   InChI=1/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.61829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.0496  SlogP: -0.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289142  Sterimol/B1: 2.37517  Sterimol/B2: 2.3752  Sterimol/B3: 3.26376
  Sterimol/B4: 3.67873  Sterimol/L: 13.0036 
 
 Surface and Volume Properties
  Accessible surface: 356.47  Positive charged surface: 244.112  Negative charged surface: 112.358  Volume: 147.875
  Hydrophobic surface: 244.234  Hydrophilic surface: 112.236
 
 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.