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CHEMDIV-ZINC05006758

 MMsINC code: MMs00978228
Type: Neutral
Formula: C8H10N2O2
SMILES:   o1nc(cc1C(=O)NCC=C)C
InChI:   InChI=1/C8H10N2O2/c1-3-4-9-8(11)7-5-6(2)10-12-7/h3,5H,1,4H2,2H3,(H,9,11)

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Potential Energy
Epot(MMFF94)=17.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -1.1399  SlogP: 0.89882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276414  Sterimol/B1: 2.64655  Sterimol/B2: 2.79241  Sterimol/B3: 3.15131
  Sterimol/B4: 3.94218  Sterimol/L: 13.6643 
 
 Surface and Volume Properties
  Accessible surface: 378.868  Positive charged surface: 221.744  Negative charged surface: 157.124  Volume: 161.75
  Hydrophobic surface: 243.913  Hydrophilic surface: 134.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.