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ALFAAESAR-ZINC02580785

 MMsINC code: MMs00024119
Type: Neutral
Formula: C6H8N2O2
SMILES:   O(C(=O)c1[nH]ccn1)CC
InChI:   InChI=1/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.52986  SlogP: 0.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216427  Sterimol/B1: 2.37545  Sterimol/B2: 2.3761  Sterimol/B3: 2.9982
  Sterimol/B4: 4.28525  Sterimol/L: 12.006 
 
 Surface and Volume Properties
  Accessible surface: 335.336  Positive charged surface: 235.542  Negative charged surface: 99.794  Volume: 132.375
  Hydrophobic surface: 197.754  Hydrophilic surface: 137.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.