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ALFAAESAR-ZINC00402892

 MMsINC code: MMs00020976
Type: Neutral
Formula: C6H8N2O2
SMILES:   O=C1NC(=O)NC=C1CC
InChI:   InChI=1/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.8819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.94522  SlogP: 0.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102925  Sterimol/B1: 2.14816  Sterimol/B2: 3.45419  Sterimol/B3: 3.68872
  Sterimol/B4: 3.92856  Sterimol/L: 10.4215 
 
 Surface and Volume Properties
  Accessible surface: 306.633  Positive charged surface: 186.637  Negative charged surface: 119.996  Volume: 125
  Hydrophobic surface: 128.567  Hydrophilic surface: 178.066
 
 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.