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PUBCHEM-ZINC05932962

 MMsINC code: MMs03450906
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=O)Cc1cc(N)c(N)cc1
InChI:   InChI=1/C8H10N2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4,9-10H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.85751  SlogP: 0.47807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740044  Sterimol/B1: 2.52191  Sterimol/B2: 2.65455  Sterimol/B3: 3.64921
  Sterimol/B4: 5.52819  Sterimol/L: 11.341 
 
 Surface and Volume Properties
  Accessible surface: 352.684  Positive charged surface: 238.05  Negative charged surface: 114.634  Volume: 155
  Hydrophobic surface: 149.563  Hydrophilic surface: 203.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03450907
PUBCHEM-ZINC05932962