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ACROSORGANICS-ZINC02585538

 MMsINC code: MMs00014922
Type: Neutral
Formula: C7H8N2O2
SMILES:   OC(=O)c1ccc(nc1N)C
InChI:   InChI=1/C7H8N2O2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H2,8,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.44167  SlogP: 0.67042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152905  Sterimol/B1: 2.1237  Sterimol/B2: 2.51406  Sterimol/B3: 3.97858
  Sterimol/B4: 4.22215  Sterimol/L: 10.55 
 
 Surface and Volume Properties
  Accessible surface: 326.684  Positive charged surface: 210.488  Negative charged surface: 116.196  Volume: 140.125
  Hydrophobic surface: 162.699  Hydrophilic surface: 163.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00014923
ACROSORGANICS-ZINC02585538