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ENAMINE-ZINC03375017

 MMsINC code: MMs01403834
Type: Neutral
Formula: C6H8N2O3
SMILES:   O=C1N(C(C)C)C(=O)NC1=O
InChI:   InChI=1/C6H8N2O3/c1-3(2)8-5(10)4(9)7-6(8)11/h3H,1-2H3,(H,7,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.09502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.141 g/mol  logS: -1.07622  SlogP: -0.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26201  Sterimol/B1: 2.37115  Sterimol/B2: 3.699  Sterimol/B3: 4.18314
  Sterimol/B4: 4.87665  Sterimol/L: 9.77513 
 
 Surface and Volume Properties
  Accessible surface: 316.04  Positive charged surface: 177.978  Negative charged surface: 138.062  Volume: 136
  Hydrophobic surface: 107.149  Hydrophilic surface: 208.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.