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ALFAAESAR-ZINC03008697

 MMsINC code: MMs00024241
Type: Neutral
Formula: C6H8N2O3
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1
InChI:   InChI=1/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.141 g/mol  logS: -0.19773  SlogP: -0.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637019  Sterimol/B1: 2.37484  Sterimol/B2: 2.37527  Sterimol/B3: 2.77532
  Sterimol/B4: 5.08073  Sterimol/L: 9.52527 
 
 Surface and Volume Properties
  Accessible surface: 312.039  Positive charged surface: 223.401  Negative charged surface: 88.6377  Volume: 135.5
  Hydrophobic surface: 197.303  Hydrophilic surface: 114.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.