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COMBIBLOCK-ZINC04352698

 MMsINC code: MMs01120344
Type: Neutral
Formula: C7H8N2O2
SMILES:   O(C)c1cc(ncc1)C(=O)N
InChI:   InChI=1/C7H8N2O2/c1-11-5-2-3-9-6(4-5)7(8)10/h2-4H,1H3,(H2,8,10)

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Potential Energy
Epot(MMFF94)=35.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.58216  SlogP: 0.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118415  Sterimol/B1: 2.37447  Sterimol/B2: 2.37563  Sterimol/B3: 3.18679
  Sterimol/B4: 4.81401  Sterimol/L: 11.6862 
 
 Surface and Volume Properties
  Accessible surface: 329.427  Positive charged surface: 240.382  Negative charged surface: 89.0446  Volume: 141.125
  Hydrophobic surface: 196.663  Hydrophilic surface: 132.764
 
 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.