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NCID-ZINC01690411

 MMsINC code: MMs02322734
Type: Neutral
Formula: C6H10N2O2
SMILES:   O(C(=O)CN(C#N)C)CC
InChI:   InChI=1/C6H10N2O2/c1-3-10-6(9)4-8(2)5-7/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.158 g/mol  logS: -0.65714  SlogP: -0.037616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0930165  Sterimol/B1: 2.84486  Sterimol/B2: 3.18032  Sterimol/B3: 3.19794
  Sterimol/B4: 4.47273  Sterimol/L: 11.2662 
 
 Surface and Volume Properties
  Accessible surface: 353.872  Positive charged surface: 255.355  Negative charged surface: 98.5171  Volume: 143.25
  Hydrophobic surface: 215.181  Hydrophilic surface: 138.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.