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ACROSORGANICS-ZINC00170472

 MMsINC code: MMs00006461
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=O)c1c(cc(nc1N)C)C
InChI:   InChI=1/C8H10N2O2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H2,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=32.0851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.91559  SlogP: 0.97884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588514  Sterimol/B1: 2.24322  Sterimol/B2: 2.83759  Sterimol/B3: 2.90248
  Sterimol/B4: 7.06422  Sterimol/L: 10.6646 
 
 Surface and Volume Properties
  Accessible surface: 357.661  Positive charged surface: 222.759  Negative charged surface: 134.902  Volume: 157.375
  Hydrophobic surface: 198.021  Hydrophilic surface: 159.64
 
 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


MMs00006462
ACROSORGANICS-ZINC00170472