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NCID-ZINC01706580

 MMsINC code: MMs02335057
Type: Neutral
Formula: C6H8N2O2
SMILES:   O=C(NC)C#CC(=O)NC
InChI:   InChI=1/C6H8N2O2/c1-7-5(9)3-4-6(10)8-2/h1-2H3,(H,7,9)(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.86392  SlogP: -1.51819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155247  Sterimol/B1: 2.37512  Sterimol/B2: 2.37521  Sterimol/B3: 2.51307
  Sterimol/B4: 3.96531  Sterimol/L: 12.2539 
 
 Surface and Volume Properties
  Accessible surface: 351.905  Positive charged surface: 243.001  Negative charged surface: 108.904  Volume: 138.375
  Hydrophobic surface: 219.523  Hydrophilic surface: 132.382
 
 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.